Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-30 10:15:04) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Supported species : Ac Ag Al Am Ar As At Au B Ba Be Bh Bi Bk Br C Ca Cd Ce Cf Cl Cm Cn Co Cr Cs Cu Db Ds Dy Er Es Eu F Fe Fl Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Lv Mc Md Mg Mn Mo Mt N Na Nb Nd Ne Nh Ni No Np O Og Os P Pa Pb Pd Pm Po Pr Pt Pu Ra Rb Re Rf Rg Rh Rn Ru S Sb Sc Se Sg Si Sm Sn Sr Ta Tb Tc Te Th Ti Tl Tm Ts U V W Xe Y Yb Zn Zr user01 user02 user03 user04 user05 user06 user07 user08 user09 user10 user11 user12 user13 user14 user15 user16 user17 user18 user19 user20 random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ac, PBC = TTT (Configuration in file "config-Ac-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4929504.051622521 2^p V(r_1,...,r_N) = 4929504.051622527 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 | 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 1 -1.75782834e+06 1.05202644e+06 -6.78789282e+05 | -1.75782834e+06 1.05202644e+06 -6.78789282e+05 2 -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 | -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 3 8.38131365e+05 2.75957214e+05 9.36925515e+05 | 8.38131365e+05 2.75957214e+05 9.36925515e+05 4 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 | 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 5 -1.75782834e+06 1.05202644e+06 -6.78789282e+05 | -1.75782834e+06 1.05202644e+06 -6.78789282e+05 6 -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 | -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 7 8.38131365e+05 2.75957214e+05 9.36925515e+05 | 8.38131365e+05 2.75957214e+05 9.36925515e+05 8 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 | 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 9 -1.75782834e+06 1.05202644e+06 -6.78789282e+05 | -1.75782834e+06 1.05202644e+06 -6.78789282e+05 10 -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 | -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 11 8.38131365e+05 2.75957214e+05 9.36925515e+05 | 8.38131365e+05 2.75957214e+05 9.36925515e+05 12 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 | 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 13 -1.75782834e+06 1.05202644e+06 -6.78789282e+05 | -1.75782834e+06 1.05202644e+06 -6.78789282e+05 14 -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 | -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 15 8.38131365e+05 2.75957214e+05 9.36925515e+05 | 8.38131365e+05 2.75957214e+05 9.36925515e+05 16 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 | 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 17 -1.75782834e+06 1.05202644e+06 -6.78789282e+05 | -1.75782834e+06 1.05202644e+06 -6.78789282e+05 18 -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 | -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 19 8.38131365e+05 2.75957214e+05 9.36925515e+05 | 8.38131365e+05 2.75957214e+05 9.36925515e+05 20 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 | 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 21 -1.75782834e+06 1.05202644e+06 -6.78789282e+05 | -1.75782834e+06 1.05202644e+06 -6.78789282e+05 22 -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 | -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 23 8.38131365e+05 2.75957214e+05 9.36925515e+05 | 8.38131365e+05 2.75957214e+05 9.36925515e+05 24 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 | 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 25 -1.75782834e+06 1.05202644e+06 -6.78789282e+05 | -1.75782834e+06 1.05202644e+06 -6.78789282e+05 26 -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 | -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 27 8.38131365e+05 2.75957214e+05 9.36925515e+05 | 8.38131365e+05 2.75957214e+05 9.36925515e+05 28 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 | 1.02651276e+06 -1.11893549e+06 -6.95498553e+04 29 -1.75782834e+06 1.05202644e+06 -6.78789282e+05 | -1.75782834e+06 1.05202644e+06 -6.78789282e+05 30 -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 | -1.06815785e+05 -2.09048166e+05 -1.88586378e+05 31 8.38131365e+05 2.75957214e+05 9.36925515e+05 | 8.38131365e+05 2.75957214e+05 9.36925515e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ac, PBC = TTF (Configuration in file "config-Ac-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1727257.1049475104 2^p V(r_1,...,r_N) = 1727257.1049474918 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.73195457e+05 -1.70891883e+05 -8.78879469e+05 | -5.73195457e+05 -1.70891883e+05 -8.78879469e+05 1 2.08601771e+05 -2.09433374e+04 -3.78942076e+05 | 2.08601771e+05 -2.09433374e+04 -3.78942076e+05 2 8.55854674e+05 -3.19558147e+05 7.66689515e+05 | 8.55854674e+05 -3.19558147e+05 7.66689515e+05 3 -4.91260988e+05 5.11393368e+05 4.91132030e+05 | -4.91260988e+05 5.11393368e+05 4.91132030e+05 4 -5.73195457e+05 -1.70891883e+05 -8.78879469e+05 | -5.73195457e+05 -1.70891883e+05 -8.78879469e+05 5 2.08601771e+05 -2.09433374e+04 -3.78942076e+05 | 2.08601771e+05 -2.09433374e+04 -3.78942076e+05 6 8.55854674e+05 -3.19558147e+05 7.66689515e+05 | 8.55854674e+05 -3.19558147e+05 7.66689515e+05 7 -4.91260988e+05 5.11393368e+05 4.91132030e+05 | -4.91260988e+05 5.11393368e+05 4.91132030e+05 8 -5.73195457e+05 -1.70891883e+05 -8.78879469e+05 | -5.73195457e+05 -1.70891883e+05 -8.78879469e+05 9 2.08601771e+05 -2.09433374e+04 -3.78942076e+05 | 2.08601771e+05 -2.09433374e+04 -3.78942076e+05 10 8.55854674e+05 -3.19558147e+05 7.66689515e+05 | 8.55854674e+05 -3.19558147e+05 7.66689515e+05 11 -4.91260988e+05 5.11393368e+05 4.91132030e+05 | -4.91260988e+05 5.11393368e+05 4.91132030e+05 12 -5.73195457e+05 -1.70891883e+05 -8.78879469e+05 | -5.73195457e+05 -1.70891883e+05 -8.78879469e+05 13 2.08601771e+05 -2.09433374e+04 -3.78942076e+05 | 2.08601771e+05 -2.09433374e+04 -3.78942076e+05 14 8.55854674e+05 -3.19558147e+05 7.66689515e+05 | 8.55854674e+05 -3.19558147e+05 7.66689515e+05 15 -4.91260988e+05 5.11393368e+05 4.91132030e+05 | -4.91260988e+05 5.11393368e+05 4.91132030e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ac, PBC = TFT (Configuration in file "config-Ac-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2625636.336836958 2^p V(r_1,...,r_N) = 2625636.336836932 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.30946976e+05 -9.34026001e+05 -8.12067603e+05 | 7.30946976e+05 -9.34026001e+05 -8.12067603e+05 1 -7.94821794e+05 6.63650774e+05 -3.83135909e+05 | -7.94821794e+05 6.63650774e+05 -3.83135909e+05 2 -1.24427077e+06 -1.07130554e+06 3.75983773e+05 | -1.24427077e+06 -1.07130554e+06 3.75983773e+05 3 1.30814558e+06 1.34168077e+06 8.19219738e+05 | 1.30814558e+06 1.34168077e+06 8.19219738e+05 4 7.30946976e+05 -9.34026001e+05 -8.12067603e+05 | 7.30946976e+05 -9.34026001e+05 -8.12067603e+05 5 -7.94821794e+05 6.63650774e+05 -3.83135909e+05 | -7.94821794e+05 6.63650774e+05 -3.83135909e+05 6 -1.24427077e+06 -1.07130554e+06 3.75983773e+05 | -1.24427077e+06 -1.07130554e+06 3.75983773e+05 7 1.30814558e+06 1.34168077e+06 8.19219738e+05 | 1.30814558e+06 1.34168077e+06 8.19219738e+05 8 7.30946976e+05 -9.34026001e+05 -8.12067603e+05 | 7.30946976e+05 -9.34026001e+05 -8.12067603e+05 9 -7.94821794e+05 6.63650774e+05 -3.83135909e+05 | -7.94821794e+05 6.63650774e+05 -3.83135909e+05 10 -1.24427077e+06 -1.07130554e+06 3.75983773e+05 | -1.24427077e+06 -1.07130554e+06 3.75983773e+05 11 1.30814558e+06 1.34168077e+06 8.19219738e+05 | 1.30814558e+06 1.34168077e+06 8.19219738e+05 12 7.30946976e+05 -9.34026001e+05 -8.12067603e+05 | 7.30946976e+05 -9.34026001e+05 -8.12067603e+05 13 -7.94821794e+05 6.63650774e+05 -3.83135909e+05 | -7.94821794e+05 6.63650774e+05 -3.83135909e+05 14 -1.24427077e+06 -1.07130554e+06 3.75983773e+05 | -1.24427077e+06 -1.07130554e+06 3.75983773e+05 15 1.30814558e+06 1.34168077e+06 8.19219738e+05 | 1.30814558e+06 1.34168077e+06 8.19219738e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ac, PBC = TFF (Configuration in file "config-Ac-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1334178.2121448407 2^p V(r_1,...,r_N) = 1334178.2121448414 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.42376498e+05 -1.01100016e+06 -1.30445212e+06 | -3.42376498e+05 -1.01100016e+06 -1.30445212e+06 1 3.14137551e+05 2.68586385e+05 -3.86397644e+05 | 3.14137551e+05 2.68586385e+05 -3.86397644e+05 2 1.78338903e+06 -1.51744114e+06 8.62575909e+05 | 1.78338903e+06 -1.51744114e+06 8.62575909e+05 3 -1.75515009e+06 2.25985492e+06 8.28273851e+05 | -1.75515009e+06 2.25985492e+06 8.28273851e+05 4 -3.42376498e+05 -1.01100016e+06 -1.30445212e+06 | -3.42376498e+05 -1.01100016e+06 -1.30445212e+06 5 3.14137551e+05 2.68586385e+05 -3.86397644e+05 | 3.14137551e+05 2.68586385e+05 -3.86397644e+05 6 1.78338903e+06 -1.51744114e+06 8.62575909e+05 | 1.78338903e+06 -1.51744114e+06 8.62575909e+05 7 -1.75515009e+06 2.25985492e+06 8.28273851e+05 | -1.75515009e+06 2.25985492e+06 8.28273851e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ac, PBC = FTT (Configuration in file "config-Ac-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4350434.6367218215 2^p V(r_1,...,r_N) = 4350434.636721842 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.42554580e+06 -1.12976638e+06 1.91314633e+06 | -1.42554580e+06 -1.12976638e+06 1.91314633e+06 1 5.85714604e+05 6.58034153e+05 2.33848966e+05 | 5.85714604e+05 6.58034153e+05 2.33848966e+05 2 3.63192462e+06 -2.63556517e+06 -1.38643147e+06 | 3.63192462e+06 -2.63556517e+06 -1.38643147e+06 3 -2.79209342e+06 3.10729739e+06 -7.60563830e+05 | -2.79209342e+06 3.10729739e+06 -7.60563830e+05 4 -1.42554580e+06 -1.12976638e+06 1.91314633e+06 | -1.42554580e+06 -1.12976638e+06 1.91314633e+06 5 5.85714604e+05 6.58034153e+05 2.33848966e+05 | 5.85714604e+05 6.58034153e+05 2.33848966e+05 6 3.63192462e+06 -2.63556517e+06 -1.38643147e+06 | 3.63192462e+06 -2.63556517e+06 -1.38643147e+06 7 -2.79209342e+06 3.10729739e+06 -7.60563830e+05 | -2.79209342e+06 3.10729739e+06 -7.60563830e+05 8 -1.42554580e+06 -1.12976638e+06 1.91314633e+06 | -1.42554580e+06 -1.12976638e+06 1.91314633e+06 9 5.85714604e+05 6.58034153e+05 2.33848966e+05 | 5.85714604e+05 6.58034153e+05 2.33848966e+05 10 3.63192462e+06 -2.63556517e+06 -1.38643147e+06 | 3.63192462e+06 -2.63556517e+06 -1.38643147e+06 11 -2.79209342e+06 3.10729739e+06 -7.60563830e+05 | -2.79209342e+06 3.10729739e+06 -7.60563830e+05 12 -1.42554580e+06 -1.12976638e+06 1.91314633e+06 | -1.42554580e+06 -1.12976638e+06 1.91314633e+06 13 5.85714604e+05 6.58034153e+05 2.33848966e+05 | 5.85714604e+05 6.58034153e+05 2.33848966e+05 14 3.63192462e+06 -2.63556517e+06 -1.38643147e+06 | 3.63192462e+06 -2.63556517e+06 -1.38643147e+06 15 -2.79209342e+06 3.10729739e+06 -7.60563830e+05 | -2.79209342e+06 3.10729739e+06 -7.60563830e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ac, PBC = FTF (Configuration in file "config-Ac-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 915774.2055269424 2^p V(r_1,...,r_N) = 915774.2055269429 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.95128589e+05 -8.11674452e+04 -8.82774084e+05 | -6.95128589e+05 -8.11674452e+04 -8.82774084e+05 1 4.32383203e+05 -4.82844404e+05 -6.94358376e+05 | 4.32383203e+05 -4.82844404e+05 -6.94358376e+05 2 7.84760576e+05 2.19090580e+05 1.18104144e+06 | 7.84760576e+05 2.19090580e+05 1.18104144e+06 3 -5.22015191e+05 3.44921269e+05 3.96091016e+05 | -5.22015191e+05 3.44921269e+05 3.96091016e+05 4 -6.95128589e+05 -8.11674452e+04 -8.82774084e+05 | -6.95128589e+05 -8.11674452e+04 -8.82774084e+05 5 4.32383203e+05 -4.82844404e+05 -6.94358376e+05 | 4.32383203e+05 -4.82844404e+05 -6.94358376e+05 6 7.84760576e+05 2.19090580e+05 1.18104144e+06 | 7.84760576e+05 2.19090580e+05 1.18104144e+06 7 -5.22015191e+05 3.44921269e+05 3.96091016e+05 | -5.22015191e+05 3.44921269e+05 3.96091016e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ac, PBC = FFT (Configuration in file "config-Ac-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1514146.6963671811 2^p V(r_1,...,r_N) = 1514146.6963671818 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.16522048e+05 -3.36517396e+05 2.34061464e+05 | -4.16522048e+05 -3.36517396e+05 2.34061464e+05 1 6.66035109e+05 2.52393370e+06 2.51663672e+06 | 6.66035109e+05 2.52393370e+06 2.51663672e+06 2 7.48520839e+05 -2.85537657e+06 -2.34363232e+06 | 7.48520839e+05 -2.85537657e+06 -2.34363232e+06 3 -9.98033900e+05 6.67960270e+05 -4.07065864e+05 | -9.98033900e+05 6.67960270e+05 -4.07065864e+05 4 -4.16522048e+05 -3.36517396e+05 2.34061464e+05 | -4.16522048e+05 -3.36517396e+05 2.34061464e+05 5 6.66035109e+05 2.52393370e+06 2.51663672e+06 | 6.66035109e+05 2.52393370e+06 2.51663672e+06 6 7.48520839e+05 -2.85537657e+06 -2.34363232e+06 | 7.48520839e+05 -2.85537657e+06 -2.34363232e+06 7 -9.98033900e+05 6.67960270e+05 -4.07065864e+05 | -9.98033900e+05 6.67960270e+05 -4.07065864e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TTT (Configuration in file "config-Ag-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 75840.0094576731 2^p V(r_1,...,r_N) = 75840.00945767439 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 | -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 1 2.18583772e+04 2.08682450e+04 -7.77632123e+03 | 2.18583772e+04 2.08682450e+04 -7.77632123e+03 2 1.81573006e+04 -1.82277470e+04 4.60532370e+03 | 1.81573006e+04 -1.82277470e+04 4.60532370e+03 3 -1.89052135e+04 1.87585790e+04 9.03612814e+03 | -1.89052135e+04 1.87585790e+04 9.03612814e+03 4 -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 | -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 5 2.18583772e+04 2.08682450e+04 -7.77632123e+03 | 2.18583772e+04 2.08682450e+04 -7.77632123e+03 6 1.81573006e+04 -1.82277470e+04 4.60532370e+03 | 1.81573006e+04 -1.82277470e+04 4.60532370e+03 7 -1.89052135e+04 1.87585790e+04 9.03612814e+03 | -1.89052135e+04 1.87585790e+04 9.03612814e+03 8 -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 | -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 9 2.18583772e+04 2.08682450e+04 -7.77632123e+03 | 2.18583772e+04 2.08682450e+04 -7.77632123e+03 10 1.81573006e+04 -1.82277470e+04 4.60532370e+03 | 1.81573006e+04 -1.82277470e+04 4.60532370e+03 11 -1.89052135e+04 1.87585790e+04 9.03612814e+03 | -1.89052135e+04 1.87585790e+04 9.03612814e+03 12 -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 | -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 13 2.18583772e+04 2.08682450e+04 -7.77632123e+03 | 2.18583772e+04 2.08682450e+04 -7.77632123e+03 14 1.81573006e+04 -1.82277470e+04 4.60532370e+03 | 1.81573006e+04 -1.82277470e+04 4.60532370e+03 15 -1.89052135e+04 1.87585790e+04 9.03612814e+03 | -1.89052135e+04 1.87585790e+04 9.03612814e+03 16 -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 | -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 17 2.18583772e+04 2.08682450e+04 -7.77632123e+03 | 2.18583772e+04 2.08682450e+04 -7.77632123e+03 18 1.81573006e+04 -1.82277470e+04 4.60532370e+03 | 1.81573006e+04 -1.82277470e+04 4.60532370e+03 19 -1.89052135e+04 1.87585790e+04 9.03612814e+03 | -1.89052135e+04 1.87585790e+04 9.03612814e+03 20 -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 | -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 21 2.18583772e+04 2.08682450e+04 -7.77632123e+03 | 2.18583772e+04 2.08682450e+04 -7.77632123e+03 22 1.81573006e+04 -1.82277470e+04 4.60532370e+03 | 1.81573006e+04 -1.82277470e+04 4.60532370e+03 23 -1.89052135e+04 1.87585790e+04 9.03612814e+03 | -1.89052135e+04 1.87585790e+04 9.03612814e+03 24 -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 | -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 25 2.18583772e+04 2.08682450e+04 -7.77632123e+03 | 2.18583772e+04 2.08682450e+04 -7.77632123e+03 26 1.81573006e+04 -1.82277470e+04 4.60532370e+03 | 1.81573006e+04 -1.82277470e+04 4.60532370e+03 27 -1.89052135e+04 1.87585790e+04 9.03612814e+03 | -1.89052135e+04 1.87585790e+04 9.03612814e+03 28 -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 | -2.11104643e+04 -2.13990771e+04 -5.86513061e+03 29 2.18583772e+04 2.08682450e+04 -7.77632123e+03 | 2.18583772e+04 2.08682450e+04 -7.77632123e+03 30 1.81573006e+04 -1.82277470e+04 4.60532370e+03 | 1.81573006e+04 -1.82277470e+04 4.60532370e+03 31 -1.89052135e+04 1.87585790e+04 9.03612814e+03 | -1.89052135e+04 1.87585790e+04 9.03612814e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TTF (Configuration in file "config-Ag-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 17511.582699626946 2^p V(r_1,...,r_N) = 17511.582699626964 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.56411788e+03 4.14860570e+03 -4.76131892e+03 | -7.56411788e+03 4.14860570e+03 -4.76131892e+03 1 4.81084966e+03 -9.77900297e+03 -1.02543817e+04 | 4.81084966e+03 -9.77900297e+03 -1.02543817e+04 2 6.44863834e+03 8.04312623e+03 1.25761126e+04 | 6.44863834e+03 8.04312623e+03 1.25761126e+04 3 -3.69537013e+03 -2.41272895e+03 2.43958804e+03 | -3.69537013e+03 -2.41272895e+03 2.43958804e+03 4 -7.56411788e+03 4.14860570e+03 -4.76131892e+03 | -7.56411788e+03 4.14860570e+03 -4.76131892e+03 5 4.81084966e+03 -9.77900297e+03 -1.02543817e+04 | 4.81084966e+03 -9.77900297e+03 -1.02543817e+04 6 6.44863834e+03 8.04312623e+03 1.25761126e+04 | 6.44863834e+03 8.04312623e+03 1.25761126e+04 7 -3.69537013e+03 -2.41272895e+03 2.43958804e+03 | -3.69537013e+03 -2.41272895e+03 2.43958804e+03 8 -7.56411788e+03 4.14860570e+03 -4.76131892e+03 | -7.56411788e+03 4.14860570e+03 -4.76131892e+03 9 4.81084966e+03 -9.77900297e+03 -1.02543817e+04 | 4.81084966e+03 -9.77900297e+03 -1.02543817e+04 10 6.44863834e+03 8.04312623e+03 1.25761126e+04 | 6.44863834e+03 8.04312623e+03 1.25761126e+04 11 -3.69537013e+03 -2.41272895e+03 2.43958804e+03 | -3.69537013e+03 -2.41272895e+03 2.43958804e+03 12 -7.56411788e+03 4.14860570e+03 -4.76131892e+03 | -7.56411788e+03 4.14860570e+03 -4.76131892e+03 13 4.81084966e+03 -9.77900297e+03 -1.02543817e+04 | 4.81084966e+03 -9.77900297e+03 -1.02543817e+04 14 6.44863834e+03 8.04312623e+03 1.25761126e+04 | 6.44863834e+03 8.04312623e+03 1.25761126e+04 15 -3.69537013e+03 -2.41272895e+03 2.43958804e+03 | -3.69537013e+03 -2.41272895e+03 2.43958804e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TFT (Configuration in file "config-Ag-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6868.957725136126 2^p V(r_1,...,r_N) = 6868.957725136126 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.84147889e+02 -3.47282202e+03 2.45458837e+03 | 7.84147889e+02 -3.47282202e+03 2.45458837e+03 1 -7.13660909e+02 3.06119820e+03 -1.86510987e+03 | -7.13660909e+02 3.06119820e+03 -1.86510987e+03 2 -5.26691668e+02 -3.13938611e+03 1.00176722e+03 | -5.26691668e+02 -3.13938611e+03 1.00176722e+03 3 4.56204687e+02 3.55100993e+03 -1.59124572e+03 | 4.56204687e+02 3.55100993e+03 -1.59124572e+03 4 7.84147889e+02 -3.47282202e+03 2.45458837e+03 | 7.84147889e+02 -3.47282202e+03 2.45458837e+03 5 -7.13660909e+02 3.06119820e+03 -1.86510987e+03 | -7.13660909e+02 3.06119820e+03 -1.86510987e+03 6 -5.26691668e+02 -3.13938611e+03 1.00176722e+03 | -5.26691668e+02 -3.13938611e+03 1.00176722e+03 7 4.56204687e+02 3.55100993e+03 -1.59124572e+03 | 4.56204687e+02 3.55100993e+03 -1.59124572e+03 8 7.84147889e+02 -3.47282202e+03 2.45458837e+03 | 7.84147889e+02 -3.47282202e+03 2.45458837e+03 9 -7.13660909e+02 3.06119820e+03 -1.86510987e+03 | -7.13660909e+02 3.06119820e+03 -1.86510987e+03 10 -5.26691668e+02 -3.13938611e+03 1.00176722e+03 | -5.26691668e+02 -3.13938611e+03 1.00176722e+03 11 4.56204687e+02 3.55100993e+03 -1.59124572e+03 | 4.56204687e+02 3.55100993e+03 -1.59124572e+03 12 7.84147889e+02 -3.47282202e+03 2.45458837e+03 | 7.84147889e+02 -3.47282202e+03 2.45458837e+03 13 -7.13660909e+02 3.06119820e+03 -1.86510987e+03 | -7.13660909e+02 3.06119820e+03 -1.86510987e+03 14 -5.26691668e+02 -3.13938611e+03 1.00176722e+03 | -5.26691668e+02 -3.13938611e+03 1.00176722e+03 15 4.56204687e+02 3.55100993e+03 -1.59124572e+03 | 4.56204687e+02 3.55100993e+03 -1.59124572e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TFF (Configuration in file "config-Ag-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10635.845747835116 2^p V(r_1,...,r_N) = 10635.845747835108 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.46626540e+04 -3.04592085e+03 -1.33452995e+04 | -1.46626540e+04 -3.04592085e+03 -1.33452995e+04 1 3.69962659e+03 1.35752698e+04 -1.12384663e+04 | 3.69962659e+03 1.35752698e+04 -1.12384663e+04 2 1.28617371e+04 -1.21005402e+04 2.26646719e+04 | 1.28617371e+04 -1.21005402e+04 2.26646719e+04 3 -1.89870971e+03 1.57119124e+03 1.91909387e+03 | -1.89870971e+03 1.57119124e+03 1.91909387e+03 4 -1.46626540e+04 -3.04592085e+03 -1.33452995e+04 | -1.46626540e+04 -3.04592085e+03 -1.33452995e+04 5 3.69962659e+03 1.35752698e+04 -1.12384663e+04 | 3.69962659e+03 1.35752698e+04 -1.12384663e+04 6 1.28617371e+04 -1.21005402e+04 2.26646719e+04 | 1.28617371e+04 -1.21005402e+04 2.26646719e+04 7 -1.89870971e+03 1.57119124e+03 1.91909387e+03 | -1.89870971e+03 1.57119124e+03 1.91909387e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FTT (Configuration in file "config-Ag-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8338.295041171155 2^p V(r_1,...,r_N) = 8338.295041171164 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.82861371e+02 1.08214361e+03 1.54627387e+03 | -9.82861371e+02 1.08214361e+03 1.54627387e+03 1 1.37464791e+03 5.55541032e+03 -5.25935056e+03 | 1.37464791e+03 5.55541032e+03 -5.25935056e+03 2 7.79955460e+02 -6.25992693e+03 5.35483004e+03 | 7.79955460e+02 -6.25992693e+03 5.35483004e+03 3 -1.17174200e+03 -3.77626993e+02 -1.64175334e+03 | -1.17174200e+03 -3.77626993e+02 -1.64175334e+03 4 -9.82861371e+02 1.08214361e+03 1.54627387e+03 | -9.82861371e+02 1.08214361e+03 1.54627387e+03 5 1.37464791e+03 5.55541032e+03 -5.25935056e+03 | 1.37464791e+03 5.55541032e+03 -5.25935056e+03 6 7.79955460e+02 -6.25992693e+03 5.35483004e+03 | 7.79955460e+02 -6.25992693e+03 5.35483004e+03 7 -1.17174200e+03 -3.77626993e+02 -1.64175334e+03 | -1.17174200e+03 -3.77626993e+02 -1.64175334e+03 8 -9.82861371e+02 1.08214361e+03 1.54627387e+03 | -9.82861371e+02 1.08214361e+03 1.54627387e+03 9 1.37464791e+03 5.55541032e+03 -5.25935056e+03 | 1.37464791e+03 5.55541032e+03 -5.25935056e+03 10 7.79955460e+02 -6.25992693e+03 5.35483004e+03 | 7.79955460e+02 -6.25992693e+03 5.35483004e+03 11 -1.17174200e+03 -3.77626993e+02 -1.64175334e+03 | -1.17174200e+03 -3.77626993e+02 -1.64175334e+03 12 -9.82861371e+02 1.08214361e+03 1.54627387e+03 | -9.82861371e+02 1.08214361e+03 1.54627387e+03 13 1.37464791e+03 5.55541032e+03 -5.25935056e+03 | 1.37464791e+03 5.55541032e+03 -5.25935056e+03 14 7.79955460e+02 -6.25992693e+03 5.35483004e+03 | 7.79955460e+02 -6.25992693e+03 5.35483004e+03 15 -1.17174200e+03 -3.77626993e+02 -1.64175334e+03 | -1.17174200e+03 -3.77626993e+02 -1.64175334e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FTF (Configuration in file "config-Ag-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6196.701255347412 2^p V(r_1,...,r_N) = 6196.701255347409 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.27310822e+03 7.91851359e+03 -3.03207225e+03 | -7.27310822e+03 7.91851359e+03 -3.03207225e+03 1 9.44893697e+03 -6.49115349e+03 -3.97997853e+03 | 9.44893697e+03 -6.49115349e+03 -3.97997853e+03 2 2.29511077e+03 -1.00438102e+03 2.32080528e+03 | 2.29511077e+03 -1.00438102e+03 2.32080528e+03 3 -4.47093952e+03 -4.22979078e+02 4.69124549e+03 | -4.47093952e+03 -4.22979078e+02 4.69124549e+03 4 -7.27310822e+03 7.91851359e+03 -3.03207225e+03 | -7.27310822e+03 7.91851359e+03 -3.03207225e+03 5 9.44893697e+03 -6.49115349e+03 -3.97997853e+03 | 9.44893697e+03 -6.49115349e+03 -3.97997853e+03 6 2.29511077e+03 -1.00438102e+03 2.32080528e+03 | 2.29511077e+03 -1.00438102e+03 2.32080528e+03 7 -4.47093952e+03 -4.22979078e+02 4.69124549e+03 | -4.47093952e+03 -4.22979078e+02 4.69124549e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FFT (Configuration in file "config-Ag-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13911.687989859038 2^p V(r_1,...,r_N) = 13911.687989859069 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.97014052e+04 -8.09581546e+03 2.15510889e+04 | -1.97014052e+04 -8.09581546e+03 2.15510889e+04 1 8.11441369e+03 3.22389755e+03 -4.03339680e+03 | 8.11441369e+03 3.22389755e+03 -4.03339680e+03 2 1.85679585e+04 -8.48826611e+03 -1.12432289e+04 | 1.85679585e+04 -8.48826611e+03 -1.12432289e+04 3 -6.98096690e+03 1.33601840e+04 -6.27446324e+03 | -6.98096690e+03 1.33601840e+04 -6.27446324e+03 4 -1.97014052e+04 -8.09581546e+03 2.15510889e+04 | -1.97014052e+04 -8.09581546e+03 2.15510889e+04 5 8.11441369e+03 3.22389755e+03 -4.03339680e+03 | 8.11441369e+03 3.22389755e+03 -4.03339680e+03 6 1.85679585e+04 -8.48826611e+03 -1.12432289e+04 | 1.85679585e+04 -8.48826611e+03 -1.12432289e+04 7 -6.98096690e+03 1.33601840e+04 -6.27446324e+03 | -6.98096690e+03 1.33601840e+04 -6.27446324e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2263.9473027826334 2^p V(r_1,...,r_N) = 2263.947302782633 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 | -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 1 1.36714238e+03 9.70047320e+02 -8.05153268e+02 | 1.36714238e+03 9.70047320e+02 -8.05153268e+02 2 -3.48424516e+01 -3.78653126e+02 2.41067064e+02 | -3.48424516e+01 -3.78653126e+02 2.41067064e+02 3 -6.07929314e+02 3.27229797e+02 7.54804998e+02 | -6.07929314e+02 3.27229797e+02 7.54804998e+02 4 -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 | -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 5 1.36714238e+03 9.70047320e+02 -8.05153268e+02 | 1.36714238e+03 9.70047320e+02 -8.05153268e+02 6 -3.48424516e+01 -3.78653126e+02 2.41067064e+02 | -3.48424516e+01 -3.78653126e+02 2.41067064e+02 7 -6.07929314e+02 3.27229797e+02 7.54804998e+02 | -6.07929314e+02 3.27229797e+02 7.54804998e+02 8 -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 | -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 9 1.36714238e+03 9.70047320e+02 -8.05153268e+02 | 1.36714238e+03 9.70047320e+02 -8.05153268e+02 10 -3.48424516e+01 -3.78653126e+02 2.41067064e+02 | -3.48424516e+01 -3.78653126e+02 2.41067064e+02 11 -6.07929314e+02 3.27229797e+02 7.54804998e+02 | -6.07929314e+02 3.27229797e+02 7.54804998e+02 12 -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 | -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 13 1.36714238e+03 9.70047320e+02 -8.05153268e+02 | 1.36714238e+03 9.70047320e+02 -8.05153268e+02 14 -3.48424516e+01 -3.78653126e+02 2.41067064e+02 | -3.48424516e+01 -3.78653126e+02 2.41067064e+02 15 -6.07929314e+02 3.27229797e+02 7.54804998e+02 | -6.07929314e+02 3.27229797e+02 7.54804998e+02 16 -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 | -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 17 1.36714238e+03 9.70047320e+02 -8.05153268e+02 | 1.36714238e+03 9.70047320e+02 -8.05153268e+02 18 -3.48424516e+01 -3.78653126e+02 2.41067064e+02 | -3.48424516e+01 -3.78653126e+02 2.41067064e+02 19 -6.07929314e+02 3.27229797e+02 7.54804998e+02 | -6.07929314e+02 3.27229797e+02 7.54804998e+02 20 -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 | -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 21 1.36714238e+03 9.70047320e+02 -8.05153268e+02 | 1.36714238e+03 9.70047320e+02 -8.05153268e+02 22 -3.48424516e+01 -3.78653126e+02 2.41067064e+02 | -3.48424516e+01 -3.78653126e+02 2.41067064e+02 23 -6.07929314e+02 3.27229797e+02 7.54804998e+02 | -6.07929314e+02 3.27229797e+02 7.54804998e+02 24 -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 | -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 25 1.36714238e+03 9.70047320e+02 -8.05153268e+02 | 1.36714238e+03 9.70047320e+02 -8.05153268e+02 26 -3.48424516e+01 -3.78653126e+02 2.41067064e+02 | -3.48424516e+01 -3.78653126e+02 2.41067064e+02 27 -6.07929314e+02 3.27229797e+02 7.54804998e+02 | -6.07929314e+02 3.27229797e+02 7.54804998e+02 28 -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 | -7.24370614e+02 -9.18623992e+02 -1.90718795e+02 29 1.36714238e+03 9.70047320e+02 -8.05153268e+02 | 1.36714238e+03 9.70047320e+02 -8.05153268e+02 30 -3.48424516e+01 -3.78653126e+02 2.41067064e+02 | -3.48424516e+01 -3.78653126e+02 2.41067064e+02 31 -6.07929314e+02 3.27229797e+02 7.54804998e+02 | -6.07929314e+02 3.27229797e+02 7.54804998e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 308.395482183983 2^p V(r_1,...,r_N) = 308.395482183984 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.21431225e+01 -8.79723452e+01 -2.16463872e+02 | 4.21431225e+01 -8.79723452e+01 -2.16463872e+02 1 -7.71211987e+01 2.17440998e+02 -2.48578704e+02 | -7.71211987e+01 2.17440998e+02 -2.48578704e+02 2 2.18977325e+02 -2.32322379e+02 3.53095892e+02 | 2.18977325e+02 -2.32322379e+02 3.53095892e+02 3 -1.83999249e+02 1.02853726e+02 1.11946684e+02 | -1.83999249e+02 1.02853726e+02 1.11946684e+02 4 4.21431225e+01 -8.79723452e+01 -2.16463872e+02 | 4.21431225e+01 -8.79723452e+01 -2.16463872e+02 5 -7.71211987e+01 2.17440998e+02 -2.48578704e+02 | -7.71211987e+01 2.17440998e+02 -2.48578704e+02 6 2.18977325e+02 -2.32322379e+02 3.53095892e+02 | 2.18977325e+02 -2.32322379e+02 3.53095892e+02 7 -1.83999249e+02 1.02853726e+02 1.11946684e+02 | -1.83999249e+02 1.02853726e+02 1.11946684e+02 8 4.21431225e+01 -8.79723452e+01 -2.16463872e+02 | 4.21431225e+01 -8.79723452e+01 -2.16463872e+02 9 -7.71211987e+01 2.17440998e+02 -2.48578704e+02 | -7.71211987e+01 2.17440998e+02 -2.48578704e+02 10 2.18977325e+02 -2.32322379e+02 3.53095892e+02 | 2.18977325e+02 -2.32322379e+02 3.53095892e+02 11 -1.83999249e+02 1.02853726e+02 1.11946684e+02 | -1.83999249e+02 1.02853726e+02 1.11946684e+02 12 4.21431225e+01 -8.79723452e+01 -2.16463872e+02 | 4.21431225e+01 -8.79723452e+01 -2.16463872e+02 13 -7.71211987e+01 2.17440998e+02 -2.48578704e+02 | -7.71211987e+01 2.17440998e+02 -2.48578704e+02 14 2.18977325e+02 -2.32322379e+02 3.53095892e+02 | 2.18977325e+02 -2.32322379e+02 3.53095892e+02 15 -1.83999249e+02 1.02853726e+02 1.11946684e+02 | -1.83999249e+02 1.02853726e+02 1.11946684e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1697.9669767696844 2^p V(r_1,...,r_N) = 1697.9669767696948 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.84491831e+01 -2.63595453e+02 -9.12164244e+01 | 9.84491831e+01 -2.63595453e+02 -9.12164244e+01 1 5.61508489e+02 1.49562150e+03 1.69383228e+03 | 5.61508489e+02 1.49562150e+03 1.69383228e+03 2 3.30589611e+02 -1.94224694e+03 -1.11308199e+03 | 3.30589611e+02 -1.94224694e+03 -1.11308199e+03 3 -9.90547283e+02 7.10220893e+02 -4.89533865e+02 | -9.90547283e+02 7.10220893e+02 -4.89533865e+02 4 9.84491831e+01 -2.63595453e+02 -9.12164244e+01 | 9.84491831e+01 -2.63595453e+02 -9.12164244e+01 5 5.61508489e+02 1.49562150e+03 1.69383228e+03 | 5.61508489e+02 1.49562150e+03 1.69383228e+03 6 3.30589611e+02 -1.94224694e+03 -1.11308199e+03 | 3.30589611e+02 -1.94224694e+03 -1.11308199e+03 7 -9.90547283e+02 7.10220893e+02 -4.89533865e+02 | -9.90547283e+02 7.10220893e+02 -4.89533865e+02 8 9.84491831e+01 -2.63595453e+02 -9.12164244e+01 | 9.84491831e+01 -2.63595453e+02 -9.12164244e+01 9 5.61508489e+02 1.49562150e+03 1.69383228e+03 | 5.61508489e+02 1.49562150e+03 1.69383228e+03 10 3.30589611e+02 -1.94224694e+03 -1.11308199e+03 | 3.30589611e+02 -1.94224694e+03 -1.11308199e+03 11 -9.90547283e+02 7.10220893e+02 -4.89533865e+02 | -9.90547283e+02 7.10220893e+02 -4.89533865e+02 12 9.84491831e+01 -2.63595453e+02 -9.12164244e+01 | 9.84491831e+01 -2.63595453e+02 -9.12164244e+01 13 5.61508489e+02 1.49562150e+03 1.69383228e+03 | 5.61508489e+02 1.49562150e+03 1.69383228e+03 14 3.30589611e+02 -1.94224694e+03 -1.11308199e+03 | 3.30589611e+02 -1.94224694e+03 -1.11308199e+03 15 -9.90547283e+02 7.10220893e+02 -4.89533865e+02 | -9.90547283e+02 7.10220893e+02 -4.89533865e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2529.6288965263675 2^p V(r_1,...,r_N) = 2529.6288965263684 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.77947373e+03 -5.72872537e+02 -2.44600210e+03 | -2.77947373e+03 -5.72872537e+02 -2.44600210e+03 1 1.04999133e+03 3.99792639e+03 -2.90293499e+03 | 1.04999133e+03 3.99792639e+03 -2.90293499e+03 2 2.62806044e+03 -4.67373951e+03 4.33902703e+03 | 2.62806044e+03 -4.67373951e+03 4.33902703e+03 3 -8.98578039e+02 1.24868565e+03 1.00991006e+03 | -8.98578039e+02 1.24868565e+03 1.00991006e+03 4 -2.77947373e+03 -5.72872537e+02 -2.44600210e+03 | -2.77947373e+03 -5.72872537e+02 -2.44600210e+03 5 1.04999133e+03 3.99792639e+03 -2.90293499e+03 | 1.04999133e+03 3.99792639e+03 -2.90293499e+03 6 2.62806044e+03 -4.67373951e+03 4.33902703e+03 | 2.62806044e+03 -4.67373951e+03 4.33902703e+03 7 -8.98578039e+02 1.24868565e+03 1.00991006e+03 | -8.98578039e+02 1.24868565e+03 1.00991006e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3595.6842280344463 2^p V(r_1,...,r_N) = 3595.684228034448 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.65438325e+02 -8.55304067e+01 6.06974323e+01 | -2.65438325e+02 -8.55304067e+01 6.06974323e+01 1 2.50661756e+03 -1.62643590e+03 4.72077086e+03 | 2.50661756e+03 -1.62643590e+03 4.72077086e+03 2 6.76921044e+02 2.31012054e+03 -2.07601645e+03 | 6.76921044e+02 2.31012054e+03 -2.07601645e+03 3 -2.91810028e+03 -5.98154236e+02 -2.70545185e+03 | -2.91810028e+03 -5.98154236e+02 -2.70545185e+03 4 -2.65438325e+02 -8.55304067e+01 6.06974323e+01 | -2.65438325e+02 -8.55304067e+01 6.06974323e+01 5 2.50661756e+03 -1.62643590e+03 4.72077086e+03 | 2.50661756e+03 -1.62643590e+03 4.72077086e+03 6 6.76921044e+02 2.31012054e+03 -2.07601645e+03 | 6.76921044e+02 2.31012054e+03 -2.07601645e+03 7 -2.91810028e+03 -5.98154236e+02 -2.70545185e+03 | -2.91810028e+03 -5.98154236e+02 -2.70545185e+03 8 -2.65438325e+02 -8.55304067e+01 6.06974323e+01 | -2.65438325e+02 -8.55304067e+01 6.06974323e+01 9 2.50661756e+03 -1.62643590e+03 4.72077086e+03 | 2.50661756e+03 -1.62643590e+03 4.72077086e+03 10 6.76921044e+02 2.31012054e+03 -2.07601645e+03 | 6.76921044e+02 2.31012054e+03 -2.07601645e+03 11 -2.91810028e+03 -5.98154236e+02 -2.70545185e+03 | -2.91810028e+03 -5.98154236e+02 -2.70545185e+03 12 -2.65438325e+02 -8.55304067e+01 6.06974323e+01 | -2.65438325e+02 -8.55304067e+01 6.06974323e+01 13 2.50661756e+03 -1.62643590e+03 4.72077086e+03 | 2.50661756e+03 -1.62643590e+03 4.72077086e+03 14 6.76921044e+02 2.31012054e+03 -2.07601645e+03 | 6.76921044e+02 2.31012054e+03 -2.07601645e+03 15 -2.91810028e+03 -5.98154236e+02 -2.70545185e+03 | -2.91810028e+03 -5.98154236e+02 -2.70545185e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1137.4501626481929 2^p V(r_1,...,r_N) = 1137.4501626481936 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.18177350e+02 -1.90909576e+03 -1.58547436e+03 | -3.18177350e+02 -1.90909576e+03 -1.58547436e+03 1 1.33662114e+03 5.86163401e+02 -1.16163584e+03 | 1.33662114e+03 5.86163401e+02 -1.16163584e+03 2 2.53866659e+02 -2.42972918e+02 3.05664383e+02 | 2.53866659e+02 -2.42972918e+02 3.05664383e+02 3 -1.27231044e+03 1.56590527e+03 2.44144582e+03 | -1.27231044e+03 1.56590527e+03 2.44144582e+03 4 -3.18177350e+02 -1.90909576e+03 -1.58547436e+03 | -3.18177350e+02 -1.90909576e+03 -1.58547436e+03 5 1.33662114e+03 5.86163401e+02 -1.16163584e+03 | 1.33662114e+03 5.86163401e+02 -1.16163584e+03 6 2.53866659e+02 -2.42972918e+02 3.05664383e+02 | 2.53866659e+02 -2.42972918e+02 3.05664383e+02 7 -1.27231044e+03 1.56590527e+03 2.44144582e+03 | -1.27231044e+03 1.56590527e+03 2.44144582e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 193.29243340539506 2^p V(r_1,...,r_N) = 193.29243340539483 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.13035023e+02 -3.54680583e+02 3.18384998e+02 | -1.13035023e+02 -3.54680583e+02 3.18384998e+02 1 1.43104298e+02 2.52539112e+02 -2.63013461e+02 | 1.43104298e+02 2.52539112e+02 -2.63013461e+02 2 1.42234117e+02 -2.53887674e+02 1.19287731e+02 | 1.42234117e+02 -2.53887674e+02 1.19287731e+02 3 -1.72303392e+02 3.56029145e+02 -1.74659268e+02 | -1.72303392e+02 3.56029145e+02 -1.74659268e+02 4 -1.13035023e+02 -3.54680583e+02 3.18384998e+02 | -1.13035023e+02 -3.54680583e+02 3.18384998e+02 5 1.43104298e+02 2.52539112e+02 -2.63013461e+02 | 1.43104298e+02 2.52539112e+02 -2.63013461e+02 6 1.42234117e+02 -2.53887674e+02 1.19287731e+02 | 1.42234117e+02 -2.53887674e+02 1.19287731e+02 7 -1.72303392e+02 3.56029145e+02 -1.74659268e+02 | -1.72303392e+02 3.56029145e+02 -1.74659268e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Am, PBC = TTT (Configuration in file "config-Am-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 61771.48111976988 2^p V(r_1,...,r_N) = 61771.48111977859 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.75678323e+03 4.49599959e+03 1.25759616e+04 | -5.75678323e+03 4.49599959e+03 1.25759616e+04 1 7.46140182e+02 1.86032811e+03 1.35692918e+03 | 7.46140182e+02 1.86032811e+03 1.35692918e+03 2 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 | 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 3 -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 | -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 4 -5.75678323e+03 4.49599959e+03 1.25759616e+04 | -5.75678323e+03 4.49599959e+03 1.25759616e+04 5 7.46140182e+02 1.86032811e+03 1.35692918e+03 | 7.46140182e+02 1.86032811e+03 1.35692918e+03 6 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 | 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 7 -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 | -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 8 -5.75678323e+03 4.49599959e+03 1.25759616e+04 | -5.75678323e+03 4.49599959e+03 1.25759616e+04 9 7.46140182e+02 1.86032811e+03 1.35692918e+03 | 7.46140182e+02 1.86032811e+03 1.35692918e+03 10 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 | 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 11 -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 | -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 12 -5.75678323e+03 4.49599959e+03 1.25759616e+04 | -5.75678323e+03 4.49599959e+03 1.25759616e+04 13 7.46140182e+02 1.86032811e+03 1.35692918e+03 | 7.46140182e+02 1.86032811e+03 1.35692918e+03 14 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 | 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 15 -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 | -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 16 -5.75678323e+03 4.49599959e+03 1.25759616e+04 | -5.75678323e+03 4.49599959e+03 1.25759616e+04 17 7.46140182e+02 1.86032811e+03 1.35692918e+03 | 7.46140182e+02 1.86032811e+03 1.35692918e+03 18 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 | 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 19 -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 | -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 20 -5.75678323e+03 4.49599959e+03 1.25759616e+04 | -5.75678323e+03 4.49599959e+03 1.25759616e+04 21 7.46140182e+02 1.86032811e+03 1.35692918e+03 | 7.46140182e+02 1.86032811e+03 1.35692918e+03 22 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 | 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 23 -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 | -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 24 -5.75678323e+03 4.49599959e+03 1.25759616e+04 | -5.75678323e+03 4.49599959e+03 1.25759616e+04 25 7.46140182e+02 1.86032811e+03 1.35692918e+03 | 7.46140182e+02 1.86032811e+03 1.35692918e+03 26 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 | 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 27 -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 | -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 28 -5.75678323e+03 4.49599959e+03 1.25759616e+04 | -5.75678323e+03 4.49599959e+03 1.25759616e+04 29 7.46140182e+02 1.86032811e+03 1.35692918e+03 | 7.46140182e+02 1.86032811e+03 1.35692918e+03 30 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 | 1.06649679e+04 -1.12877438e+03 -6.17539564e+03 31 -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 | -5.65432486e+03 -5.22755332e+03 -7.75749511e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Am, PBC = TTF (Configuration in file "config-Am-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 43948.02171631614 2^p V(r_1,...,r_N) = 43948.021716316514 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.32942008e+03 5.99229158e+03 -1.89553330e+04 | -4.32942008e+03 5.99229158e+03 -1.89553330e+04 1 -1.01156704e+04 -1.03277642e+02 -1.21657161e+04 | -1.01156704e+04 -1.03277642e+02 -1.21657161e+04 2 1.83494571e+04 1.04278496e+04 1.37706120e+04 | 1.83494571e+04 1.04278496e+04 1.37706120e+04 3 -3.90436661e+03 -1.63168635e+04 1.73504371e+04 | -3.90436661e+03 -1.63168635e+04 1.73504371e+04 4 -4.32942008e+03 5.99229158e+03 -1.89553330e+04 | -4.32942008e+03 5.99229158e+03 -1.89553330e+04 5 -1.01156704e+04 -1.03277642e+02 -1.21657161e+04 | -1.01156704e+04 -1.03277642e+02 -1.21657161e+04 6 1.83494571e+04 1.04278496e+04 1.37706120e+04 | 1.83494571e+04 1.04278496e+04 1.37706120e+04 7 -3.90436661e+03 -1.63168635e+04 1.73504371e+04 | -3.90436661e+03 -1.63168635e+04 1.73504371e+04 8 -4.32942008e+03 5.99229158e+03 -1.89553330e+04 | -4.32942008e+03 5.99229158e+03 -1.89553330e+04 9 -1.01156704e+04 -1.03277642e+02 -1.21657161e+04 | -1.01156704e+04 -1.03277642e+02 -1.21657161e+04 10 1.83494571e+04 1.04278496e+04 1.37706120e+04 | 1.83494571e+04 1.04278496e+04 1.37706120e+04 11 -3.90436661e+03 -1.63168635e+04 1.73504371e+04 | -3.90436661e+03 -1.63168635e+04 1.73504371e+04 12 -4.32942008e+03 5.99229158e+03 -1.89553330e+04 | -4.32942008e+03 5.99229158e+03 -1.89553330e+04 13 -1.01156704e+04 -1.03277642e+02 -1.21657161e+04 | -1.01156704e+04 -1.03277642e+02 -1.21657161e+04 14 1.83494571e+04 1.04278496e+04 1.37706120e+04 | 1.83494571e+04 1.04278496e+04 1.37706120e+04 15 -3.90436661e+03 -1.63168635e+04 1.73504371e+04 | -3.90436661e+03 -1.63168635e+04 1.73504371e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Am, PBC = TFT (Configuration in file "config-Am-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 59074.635207106454 2^p V(r_1,...,r_N) = 59074.6352071073 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.62069395e+04 -8.25257805e+03 3.53171317e+04 | -3.62069395e+04 -8.25257805e+03 3.53171317e+04 1 5.05373015e+02 7.55143503e+03 -2.98938397e+03 | 5.05373015e+02 7.55143503e+03 -2.98938397e+03 2 4.72073448e+04 -1.87042980e+04 -3.51218760e+04 | 4.72073448e+04 -1.87042980e+04 -3.51218760e+04 3 -1.15057783e+04 1.94054410e+04 2.79412834e+03 | -1.15057783e+04 1.94054410e+04 2.79412834e+03 4 -3.62069395e+04 -8.25257805e+03 3.53171317e+04 | -3.62069395e+04 -8.25257805e+03 3.53171317e+04 5 5.05373015e+02 7.55143503e+03 -2.98938397e+03 | 5.05373015e+02 7.55143503e+03 -2.98938397e+03 6 4.72073448e+04 -1.87042980e+04 -3.51218760e+04 | 4.72073448e+04 -1.87042980e+04 -3.51218760e+04 7 -1.15057783e+04 1.94054410e+04 2.79412834e+03 | -1.15057783e+04 1.94054410e+04 2.79412834e+03 8 -3.62069395e+04 -8.25257805e+03 3.53171317e+04 | -3.62069395e+04 -8.25257805e+03 3.53171317e+04 9 5.05373015e+02 7.55143503e+03 -2.98938397e+03 | 5.05373015e+02 7.55143503e+03 -2.98938397e+03 10 4.72073448e+04 -1.87042980e+04 -3.51218760e+04 | 4.72073448e+04 -1.87042980e+04 -3.51218760e+04 11 -1.15057783e+04 1.94054410e+04 2.79412834e+03 | -1.15057783e+04 1.94054410e+04 2.79412834e+03 12 -3.62069395e+04 -8.25257805e+03 3.53171317e+04 | -3.62069395e+04 -8.25257805e+03 3.53171317e+04 13 5.05373015e+02 7.55143503e+03 -2.98938397e+03 | 5.05373015e+02 7.55143503e+03 -2.98938397e+03 14 4.72073448e+04 -1.87042980e+04 -3.51218760e+04 | 4.72073448e+04 -1.87042980e+04 -3.51218760e+04 15 -1.15057783e+04 1.94054410e+04 2.79412834e+03 | -1.15057783e+04 1.94054410e+04 2.79412834e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Am, PBC = TFF (Configuration in file "config-Am-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6993.729423428934 2^p V(r_1,...,r_N) = 6993.729423428941 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.84331013e+03 -2.02353640e+03 -3.45429801e+03 | -1.84331013e+03 -2.02353640e+03 -3.45429801e+03 1 1.30754533e+03 3.93194812e+03 -7.44338653e+03 | 1.30754533e+03 3.93194812e+03 -7.44338653e+03 2 3.21467000e+03 -5.61261666e+03 5.45565413e+03 | 3.21467000e+03 -5.61261666e+03 5.45565413e+03 3 -2.67890520e+03 3.70420494e+03 5.44203040e+03 | -2.67890520e+03 3.70420494e+03 5.44203040e+03 4 -1.84331013e+03 -2.02353640e+03 -3.45429801e+03 | -1.84331013e+03 -2.02353640e+03 -3.45429801e+03 5 1.30754533e+03 3.93194812e+03 -7.44338653e+03 | 1.30754533e+03 3.93194812e+03 -7.44338653e+03 6 3.21467000e+03 -5.61261666e+03 5.45565413e+03 | 3.21467000e+03 -5.61261666e+03 5.45565413e+03 7 -2.67890520e+03 3.70420494e+03 5.44203040e+03 | -2.67890520e+03 3.70420494e+03 5.44203040e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Am, PBC = FTT (Configuration in file "config-Am-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 88893.60987077876 2^p V(r_1,...,r_N) = 88893.60987077888 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.00619979e+03 -1.01437549e+04 -1.31591351e+04 | -7.00619979e+03 -1.01437549e+04 -1.31591351e+04 1 1.42864437e+04 7.36213497e+04 7.06413502e+04 | 1.42864437e+04 7.36213497e+04 7.06413502e+04 2 1.52086184e+04 -8.64393818e+04 -6.21474135e+04 | 1.52086184e+04 -8.64393818e+04 -6.21474135e+04 3 -2.24888623e+04 2.29617871e+04 4.66519852e+03 | -2.24888623e+04 2.29617871e+04 4.66519852e+03 4 -7.00619979e+03 -1.01437549e+04 -1.31591351e+04 | -7.00619979e+03 -1.01437549e+04 -1.31591351e+04 5 1.42864437e+04 7.36213497e+04 7.06413502e+04 | 1.42864437e+04 7.36213497e+04 7.06413502e+04 6 1.52086184e+04 -8.64393818e+04 -6.21474135e+04 | 1.52086184e+04 -8.64393818e+04 -6.21474135e+04 7 -2.24888623e+04 2.29617871e+04 4.66519852e+03 | -2.24888623e+04 2.29617871e+04 4.66519852e+03 8 -7.00619979e+03 -1.01437549e+04 -1.31591351e+04 | -7.00619979e+03 -1.01437549e+04 -1.31591351e+04 9 1.42864437e+04 7.36213497e+04 7.06413502e+04 | 1.42864437e+04 7.36213497e+04 7.06413502e+04 10 1.52086184e+04 -8.64393818e+04 -6.21474135e+04 | 1.52086184e+04 -8.64393818e+04 -6.21474135e+04 11 -2.24888623e+04 2.29617871e+04 4.66519852e+03 | -2.24888623e+04 2.29617871e+04 4.66519852e+03 12 -7.00619979e+03 -1.01437549e+04 -1.31591351e+04 | -7.00619979e+03 -1.01437549e+04 -1.31591351e+04 13 1.42864437e+04 7.36213497e+04 7.06413502e+04 | 1.42864437e+04 7.36213497e+04 7.06413502e+04 14 1.52086184e+04 -8.64393818e+04 -6.21474135e+04 | 1.52086184e+04 -8.64393818e+04 -6.21474135e+04 15 -2.24888623e+04 2.29617871e+04 4.66519852e+03 | -2.24888623e+04 2.29617871e+04 4.66519852e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Am, PBC = FTF (Configuration in file "config-Am-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12967.96605264607 2^p V(r_1,...,r_N) = 12967.966052646072 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.25500198e+04 -2.17718898e+03 -1.31851778e+04 | -1.25500198e+04 -2.17718898e+03 -1.31851778e+04 1 3.02325747e+03 -3.20119423e+03 -5.12244797e+03 | 3.02325747e+03 -3.20119423e+03 -5.12244797e+03 2 1.94493498e+04 -4.72059827e+03 1.27929451e+04 | 1.94493498e+04 -4.72059827e+03 1.27929451e+04 3 -9.92258755e+03 1.00989815e+04 5.51468067e+03 | -9.92258755e+03 1.00989815e+04 5.51468067e+03 4 -1.25500198e+04 -2.17718898e+03 -1.31851778e+04 | -1.25500198e+04 -2.17718898e+03 -1.31851778e+04 5 3.02325747e+03 -3.20119423e+03 -5.12244797e+03 | 3.02325747e+03 -3.20119423e+03 -5.12244797e+03 6 1.94493498e+04 -4.72059827e+03 1.27929451e+04 | 1.94493498e+04 -4.72059827e+03 1.27929451e+04 7 -9.92258755e+03 1.00989815e+04 5.51468067e+03 | -9.92258755e+03 1.00989815e+04 5.51468067e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Am, PBC = FFT (Configuration in file "config-Am-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5440.060310922162 2^p V(r_1,...,r_N) = 5440.060310922172 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.09117088e+03 -2.24103189e+03 -2.58512380e+03 | -5.09117088e+03 -2.24103189e+03 -2.58512380e+03 1 2.68466569e+03 1.86339147e+03 -2.02425459e+03 | 2.68466569e+03 1.86339147e+03 -2.02425459e+03 2 5.48310053e+03 -3.09807612e+03 2.53906550e+03 | 5.48310053e+03 -3.09807612e+03 2.53906550e+03 3 -3.07659534e+03 3.47571654e+03 2.07031289e+03 | -3.07659534e+03 3.47571654e+03 2.07031289e+03 4 -5.09117088e+03 -2.24103189e+03 -2.58512380e+03 | -5.09117088e+03 -2.24103189e+03 -2.58512380e+03 5 2.68466569e+03 1.86339147e+03 -2.02425459e+03 | 2.68466569e+03 1.86339147e+03 -2.02425459e+03 6 5.48310053e+03 -3.09807612e+03 2.53906550e+03 | 5.48310053e+03 -3.09807612e+03 2.53906550e+03 7 -3.07659534e+03 3.47571654e+03 2.07031289e+03 | -3.07659534e+03 3.47571654e+03 2.07031289e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = TTT (Configuration in file "config-Ar-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 214.18376103969328 2^p V(r_1,...,r_N) = 214.18376103969987 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.41523828e+01 -9.66714050e+01 4.48363968e+00 | -7.41523828e+01 -9.66714050e+01 4.48363968e+00 1 6.31038309e+01 9.74051327e+01 -7.75996349e+00 | 6.31038309e+01 9.74051327e+01 -7.75996349e+00 2 2.66047691e+01 -3.46461941e+01 3.09644379e+01 | 2.66047691e+01 -3.46461941e+01 3.09644379e+01 3 -1.55562173e+01 3.39124664e+01 -2.76881141e+01 | -1.55562173e+01 3.39124664e+01 -2.76881141e+01 4 -7.41523828e+01 -9.66714050e+01 4.48363968e+00 | -7.41523828e+01 -9.66714050e+01 4.48363968e+00 5 6.31038309e+01 9.74051327e+01 -7.75996349e+00 | 6.31038309e+01 9.74051327e+01 -7.75996349e+00 6 2.66047691e+01 -3.46461941e+01 3.09644379e+01 | 2.66047691e+01 -3.46461941e+01 3.09644379e+01 7 -1.55562173e+01 3.39124664e+01 -2.76881141e+01 | -1.55562173e+01 3.39124664e+01 -2.76881141e+01 8 -7.41523828e+01 -9.66714050e+01 4.48363968e+00 | -7.41523828e+01 -9.66714050e+01 4.48363968e+00 9 6.31038309e+01 9.74051327e+01 -7.75996349e+00 | 6.31038309e+01 9.74051327e+01 -7.75996349e+00 10 2.66047691e+01 -3.46461941e+01 3.09644379e+01 | 2.66047691e+01 -3.46461941e+01 3.09644379e+01 11 -1.55562173e+01 3.39124664e+01 -2.76881141e+01 | -1.55562173e+01 3.39124664e+01 -2.76881141e+01 12 -7.41523828e+01 -9.66714050e+01 4.48363968e+00 | -7.41523828e+01 -9.66714050e+01 4.48363968e+00 13 6.31038309e+01 9.74051327e+01 -7.75996349e+00 | 6.31038309e+01 9.74051327e+01 -7.75996349e+00 14 2.66047691e+01 -3.46461941e+01 3.09644379e+01 | 2.66047691e+01 -3.46461941e+01 3.09644379e+01 15 -1.55562173e+01 3.39124664e+01 -2.76881141e+01 | -1.55562173e+01 3.39124664e+01 -2.76881141e+01 16 -7.41523828e+01 -9.66714050e+01 4.48363968e+00 | -7.41523828e+01 -9.66714050e+01 4.48363968e+00 17 6.31038309e+01 9.74051327e+01 -7.75996349e+00 | 6.31038309e+01 9.74051327e+01 -7.75996349e+00 18 2.66047691e+01 -3.46461941e+01 3.09644379e+01 | 2.66047691e+01 -3.46461941e+01 3.09644379e+01 19 -1.55562173e+01 3.39124664e+01 -2.76881141e+01 | -1.55562173e+01 3.39124664e+01 -2.76881141e+01 20 -7.41523828e+01 -9.66714050e+01 4.48363968e+00 | -7.41523828e+01 -9.66714050e+01 4.48363968e+00 21 6.31038309e+01 9.74051327e+01 -7.75996349e+00 | 6.31038309e+01 9.74051327e+01 -7.75996349e+00 22 2.66047691e+01 -3.46461941e+01 3.09644379e+01 | 2.66047691e+01 -3.46461941e+01 3.09644379e+01 23 -1.55562173e+01 3.39124664e+01 -2.76881141e+01 | -1.55562173e+01 3.39124664e+01 -2.76881141e+01 24 -7.41523828e+01 -9.66714050e+01 4.48363968e+00 | -7.41523828e+01 -9.66714050e+01 4.48363968e+00 25 6.31038309e+01 9.74051327e+01 -7.75996349e+00 | 6.31038309e+01 9.74051327e+01 -7.75996349e+00 26 2.66047691e+01 -3.46461941e+01 3.09644379e+01 | 2.66047691e+01 -3.46461941e+01 3.09644379e+01 27 -1.55562173e+01 3.39124664e+01 -2.76881141e+01 | -1.55562173e+01 3.39124664e+01 -2.76881141e+01 28 -7.41523828e+01 -9.66714050e+01 4.48363968e+00 | -7.41523828e+01 -9.66714050e+01 4.48363968e+00 29 6.31038309e+01 9.74051327e+01 -7.75996349e+00 | 6.31038309e+01 9.74051327e+01 -7.75996349e+00 30 2.66047691e+01 -3.46461941e+01 3.09644379e+01 | 2.66047691e+01 -3.46461941e+01 3.09644379e+01 31 -1.55562173e+01 3.39124664e+01 -2.76881141e+01 | -1.55562173e+01 3.39124664e+01 -2.76881141e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = TTF (Configuration in file "config-Ar-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 126.29256232969642 2^p V(r_1,...,r_N) = 126.2925623296972 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.77552242e+01 8.72552907e+01 -6.21579673e+01 | 7.77552242e+01 8.72552907e+01 -6.21579673e+01 1 -1.17342292e+02 -9.47337083e+01 -7.49221363e+01 | -1.17342292e+02 -9.47337083e+01 -7.49221363e+01 2 -3.24163881e+01 3.46847307e+01 5.10924623e+01 | -3.24163881e+01 3.46847307e+01 5.10924623e+01 3 7.20034561e+01 -2.72063131e+01 8.59876414e+01 | 7.20034561e+01 -2.72063131e+01 8.59876414e+01 4 7.77552242e+01 8.72552907e+01 -6.21579673e+01 | 7.77552242e+01 8.72552907e+01 -6.21579673e+01 5 -1.17342292e+02 -9.47337083e+01 -7.49221363e+01 | -1.17342292e+02 -9.47337083e+01 -7.49221363e+01 6 -3.24163881e+01 3.46847307e+01 5.10924623e+01 | -3.24163881e+01 3.46847307e+01 5.10924623e+01 7 7.20034561e+01 -2.72063131e+01 8.59876414e+01 | 7.20034561e+01 -2.72063131e+01 8.59876414e+01 8 7.77552242e+01 8.72552907e+01 -6.21579673e+01 | 7.77552242e+01 8.72552907e+01 -6.21579673e+01 9 -1.17342292e+02 -9.47337083e+01 -7.49221363e+01 | -1.17342292e+02 -9.47337083e+01 -7.49221363e+01 10 -3.24163881e+01 3.46847307e+01 5.10924623e+01 | -3.24163881e+01 3.46847307e+01 5.10924623e+01 11 7.20034561e+01 -2.72063131e+01 8.59876414e+01 | 7.20034561e+01 -2.72063131e+01 8.59876414e+01 12 7.77552242e+01 8.72552907e+01 -6.21579673e+01 | 7.77552242e+01 8.72552907e+01 -6.21579673e+01 13 -1.17342292e+02 -9.47337083e+01 -7.49221363e+01 | -1.17342292e+02 -9.47337083e+01 -7.49221363e+01 14 -3.24163881e+01 3.46847307e+01 5.10924623e+01 | -3.24163881e+01 3.46847307e+01 5.10924623e+01 15 7.20034561e+01 -2.72063131e+01 8.59876414e+01 | 7.20034561e+01 -2.72063131e+01 8.59876414e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = TFT (Configuration in file "config-Ar-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 167.6182494065099 2^p V(r_1,...,r_N) = 167.61824940651022 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.89913672e+01 -3.45417837e+01 3.00366124e+01 | -1.89913672e+01 -3.45417837e+01 3.00366124e+01 1 1.25159484e+02 9.31887557e+01 1.60946871e+02 | 1.25159484e+02 9.31887557e+01 1.60946871e+02 2 1.01290264e+02 -1.08535565e+02 -3.26308577e+00 | 1.01290264e+02 -1.08535565e+02 -3.26308577e+00 3 -2.07458380e+02 4.98885932e+01 -1.87720398e+02 | -2.07458380e+02 4.98885932e+01 -1.87720398e+02 4 -1.89913672e+01 -3.45417837e+01 3.00366124e+01 | -1.89913672e+01 -3.45417837e+01 3.00366124e+01 5 1.25159484e+02 9.31887557e+01 1.60946871e+02 | 1.25159484e+02 9.31887557e+01 1.60946871e+02 6 1.01290264e+02 -1.08535565e+02 -3.26308577e+00 | 1.01290264e+02 -1.08535565e+02 -3.26308577e+00 7 -2.07458380e+02 4.98885932e+01 -1.87720398e+02 | -2.07458380e+02 4.98885932e+01 -1.87720398e+02 8 -1.89913672e+01 -3.45417837e+01 3.00366124e+01 | -1.89913672e+01 -3.45417837e+01 3.00366124e+01 9 1.25159484e+02 9.31887557e+01 1.60946871e+02 | 1.25159484e+02 9.31887557e+01 1.60946871e+02 10 1.01290264e+02 -1.08535565e+02 -3.26308577e+00 | 1.01290264e+02 -1.08535565e+02 -3.26308577e+00 11 -2.07458380e+02 4.98885932e+01 -1.87720398e+02 | -2.07458380e+02 4.98885932e+01 -1.87720398e+02 12 -1.89913672e+01 -3.45417837e+01 3.00366124e+01 | -1.89913672e+01 -3.45417837e+01 3.00366124e+01 13 1.25159484e+02 9.31887557e+01 1.60946871e+02 | 1.25159484e+02 9.31887557e+01 1.60946871e+02 14 1.01290264e+02 -1.08535565e+02 -3.26308577e+00 | 1.01290264e+02 -1.08535565e+02 -3.26308577e+00 15 -2.07458380e+02 4.98885932e+01 -1.87720398e+02 | -2.07458380e+02 4.98885932e+01 -1.87720398e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = TFF (Configuration in file "config-Ar-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 49.051666339266355 2^p V(r_1,...,r_N) = 49.05166633926638 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.51839954e+00 -5.53441173e+01 -1.01962802e+02 | 3.51839954e+00 -5.53441173e+01 -1.01962802e+02 1 1.90293379e+01 2.97862979e+01 -2.66994493e+01 | 1.90293379e+01 2.97862979e+01 -2.66994493e+01 2 6.86917433e-01 -4.13858770e+01 2.46612052e+01 | 6.86917433e-01 -4.13858770e+01 2.46612052e+01 3 -2.32346548e+01 6.69436965e+01 1.04001046e+02 | -2.32346548e+01 6.69436965e+01 1.04001046e+02 4 3.51839954e+00 -5.53441173e+01 -1.01962802e+02 | 3.51839954e+00 -5.53441173e+01 -1.01962802e+02 5 1.90293379e+01 2.97862979e+01 -2.66994493e+01 | 1.90293379e+01 2.97862979e+01 -2.66994493e+01 6 6.86917433e-01 -4.13858770e+01 2.46612052e+01 | 6.86917433e-01 -4.13858770e+01 2.46612052e+01 7 -2.32346548e+01 6.69436965e+01 1.04001046e+02 | -2.32346548e+01 6.69436965e+01 1.04001046e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = FTT (Configuration in file "config-Ar-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 68.80363385163143 2^p V(r_1,...,r_N) = 68.80363385163137 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.09037755e+01 -1.45980714e+01 2.24699535e+01 | -2.09037755e+01 -1.45980714e+01 2.24699535e+01 1 2.86489126e+01 5.11841807e+00 2.26630847e+01 | 2.86489126e+01 5.11841807e+00 2.26630847e+01 2 4.99176639e+01 -3.80260172e+01 -2.20852221e+01 | 4.99176639e+01 -3.80260172e+01 -2.20852221e+01 3 -5.76628009e+01 4.75056705e+01 -2.30478161e+01 | -5.76628009e+01 4.75056705e+01 -2.30478161e+01 4 -2.09037755e+01 -1.45980714e+01 2.24699535e+01 | -2.09037755e+01 -1.45980714e+01 2.24699535e+01 5 2.86489126e+01 5.11841807e+00 2.26630847e+01 | 2.86489126e+01 5.11841807e+00 2.26630847e+01 6 4.99176639e+01 -3.80260172e+01 -2.20852221e+01 | 4.99176639e+01 -3.80260172e+01 -2.20852221e+01 7 -5.76628009e+01 4.75056705e+01 -2.30478161e+01 | -5.76628009e+01 4.75056705e+01 -2.30478161e+01 8 -2.09037755e+01 -1.45980714e+01 2.24699535e+01 | -2.09037755e+01 -1.45980714e+01 2.24699535e+01 9 2.86489126e+01 5.11841807e+00 2.26630847e+01 | 2.86489126e+01 5.11841807e+00 2.26630847e+01 10 4.99176639e+01 -3.80260172e+01 -2.20852221e+01 | 4.99176639e+01 -3.80260172e+01 -2.20852221e+01 11 -5.76628009e+01 4.75056705e+01 -2.30478161e+01 | -5.76628009e+01 4.75056705e+01 -2.30478161e+01 12 -2.09037755e+01 -1.45980714e+01 2.24699535e+01 | -2.09037755e+01 -1.45980714e+01 2.24699535e+01 13 2.86489126e+01 5.11841807e+00 2.26630847e+01 | 2.86489126e+01 5.11841807e+00 2.26630847e+01 14 4.99176639e+01 -3.80260172e+01 -2.20852221e+01 | 4.99176639e+01 -3.80260172e+01 -2.20852221e+01 15 -5.76628009e+01 4.75056705e+01 -2.30478161e+01 | -5.76628009e+01 4.75056705e+01 -2.30478161e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = FTF (Configuration in file "config-Ar-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 191.7546835593361 2^p V(r_1,...,r_N) = 191.75468355933597 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.55286692e+01 9.51982788e+00 -5.15830162e+01 | -4.55286692e+01 9.51982788e+00 -5.15830162e+01 1 1.19548159e+02 -2.00115637e+02 -2.03952965e+02 | 1.19548159e+02 -2.00115637e+02 -2.03952965e+02 2 3.99943210e+02 6.47182745e+02 2.61446636e+01 | 3.99943210e+02 6.47182745e+02 2.61446636e+01 3 -4.73962699e+02 -4.56586936e+02 2.29391318e+02 | -4.73962699e+02 -4.56586936e+02 2.29391318e+02 4 -4.55286692e+01 9.51982788e+00 -5.15830162e+01 | -4.55286692e+01 9.51982788e+00 -5.15830162e+01 5 1.19548159e+02 -2.00115637e+02 -2.03952965e+02 | 1.19548159e+02 -2.00115637e+02 -2.03952965e+02 6 3.99943210e+02 6.47182745e+02 2.61446636e+01 | 3.99943210e+02 6.47182745e+02 2.61446636e+01 7 -4.73962699e+02 -4.56586936e+02 2.29391318e+02 | -4.73962699e+02 -4.56586936e+02 2.29391318e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = FFT (Configuration in file "config-Ar-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 35.51290150504785 2^p V(r_1,...,r_N) = 35.512901505047864 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.19175271e+01 -1.43502962e+01 -4.08229433e+01 | -4.19175271e+01 -1.43502962e+01 -4.08229433e+01 1 1.13347274e+01 1.07172585e+01 -4.75932863e+00 | 1.13347274e+01 1.07172585e+01 -4.75932863e+00 2 7.66011405e+01 -6.62821438e+01 3.63732685e+01 | 7.66011405e+01 -6.62821438e+01 3.63732685e+01 3 -4.60183409e+01 6.99151815e+01 9.20900342e+00 | -4.60183409e+01 6.99151815e+01 9.20900342e+00 4 -4.19175271e+01 -1.43502962e+01 -4.08229433e+01 | -4.19175271e+01 -1.43502962e+01 -4.08229433e+01 5 1.13347274e+01 1.07172585e+01 -4.75932863e+00 | 1.13347274e+01 1.07172585e+01 -4.75932863e+00 6 7.66011405e+01 -6.62821438e+01 3.63732685e+01 | 7.66011405e+01 -6.62821438e+01 3.63732685e+01 7 -4.60183409e+01 6.99151815e+01 9.20900342e+00 | -4.60183409e+01 6.99151815e+01 9.20900342e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = TTT (Configuration in file "config-As-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 557.8639829818866 2^p V(r_1,...,r_N) = 557.8639829818765 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.44759640e+02 2.28663834e+02 -3.15662836e+02 | -1.44759640e+02 2.28663834e+02 -3.15662836e+02 1 -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 | -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 2 3.73272823e+02 1.42907657e+02 7.30311937e+01 | 3.73272823e+02 1.42907657e+02 7.30311937e+01 3 2.34708591e+02 -2.55788536e+02 4.72749584e+02 | 2.34708591e+02 -2.55788536e+02 4.72749584e+02 4 -1.44759640e+02 2.28663834e+02 -3.15662836e+02 | -1.44759640e+02 2.28663834e+02 -3.15662836e+02 5 -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 | -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 6 3.73272823e+02 1.42907657e+02 7.30311937e+01 | 3.73272823e+02 1.42907657e+02 7.30311937e+01 7 2.34708591e+02 -2.55788536e+02 4.72749584e+02 | 2.34708591e+02 -2.55788536e+02 4.72749584e+02 8 -1.44759640e+02 2.28663834e+02 -3.15662836e+02 | -1.44759640e+02 2.28663834e+02 -3.15662836e+02 9 -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 | -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 10 3.73272823e+02 1.42907657e+02 7.30311937e+01 | 3.73272823e+02 1.42907657e+02 7.30311937e+01 11 2.34708591e+02 -2.55788536e+02 4.72749584e+02 | 2.34708591e+02 -2.55788536e+02 4.72749584e+02 12 -1.44759640e+02 2.28663834e+02 -3.15662836e+02 | -1.44759640e+02 2.28663834e+02 -3.15662836e+02 13 -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 | -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 14 3.73272823e+02 1.42907657e+02 7.30311937e+01 | 3.73272823e+02 1.42907657e+02 7.30311937e+01 15 2.34708591e+02 -2.55788536e+02 4.72749584e+02 | 2.34708591e+02 -2.55788536e+02 4.72749584e+02 16 -1.44759640e+02 2.28663834e+02 -3.15662836e+02 | -1.44759640e+02 2.28663834e+02 -3.15662836e+02 17 -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 | -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 18 3.73272823e+02 1.42907657e+02 7.30311937e+01 | 3.73272823e+02 1.42907657e+02 7.30311937e+01 19 2.34708591e+02 -2.55788536e+02 4.72749584e+02 | 2.34708591e+02 -2.55788536e+02 4.72749584e+02 20 -1.44759640e+02 2.28663834e+02 -3.15662836e+02 | -1.44759640e+02 2.28663834e+02 -3.15662836e+02 21 -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 | -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 22 3.73272823e+02 1.42907657e+02 7.30311937e+01 | 3.73272823e+02 1.42907657e+02 7.30311937e+01 23 2.34708591e+02 -2.55788536e+02 4.72749584e+02 | 2.34708591e+02 -2.55788536e+02 4.72749584e+02 24 -1.44759640e+02 2.28663834e+02 -3.15662836e+02 | -1.44759640e+02 2.28663834e+02 -3.15662836e+02 25 -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 | -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 26 3.73272823e+02 1.42907657e+02 7.30311937e+01 | 3.73272823e+02 1.42907657e+02 7.30311937e+01 27 2.34708591e+02 -2.55788536e+02 4.72749584e+02 | 2.34708591e+02 -2.55788536e+02 4.72749584e+02 28 -1.44759640e+02 2.28663834e+02 -3.15662836e+02 | -1.44759640e+02 2.28663834e+02 -3.15662836e+02 29 -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 | -4.63221774e+02 -1.15782955e+02 -2.30117942e+02 30 3.73272823e+02 1.42907657e+02 7.30311937e+01 | 3.73272823e+02 1.42907657e+02 7.30311937e+01 31 2.34708591e+02 -2.55788536e+02 4.72749584e+02 | 2.34708591e+02 -2.55788536e+02 4.72749584e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = TTF (Configuration in file "config-As-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 920.7072350444788 2^p V(r_1,...,r_N) = 920.7072350444781 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.08549207e+03 3.13312731e+02 -6.32907960e+02 | -1.08549207e+03 3.13312731e+02 -6.32907960e+02 1 5.59981166e+02 -2.56652984e+02 -1.81885982e+02 | 5.59981166e+02 -2.56652984e+02 -1.81885982e+02 2 2.18012469e+02 4.07456794e+02 6.08368364e+02 | 2.18012469e+02 4.07456794e+02 6.08368364e+02 3 3.07498437e+02 -4.64116541e+02 2.06425577e+02 | 3.07498437e+02 -4.64116541e+02 2.06425577e+02 4 -1.08549207e+03 3.13312731e+02 -6.32907960e+02 | -1.08549207e+03 3.13312731e+02 -6.32907960e+02 5 5.59981166e+02 -2.56652984e+02 -1.81885982e+02 | 5.59981166e+02 -2.56652984e+02 -1.81885982e+02 6 2.18012469e+02 4.07456794e+02 6.08368364e+02 | 2.18012469e+02 4.07456794e+02 6.08368364e+02 7 3.07498437e+02 -4.64116541e+02 2.06425577e+02 | 3.07498437e+02 -4.64116541e+02 2.06425577e+02 8 -1.08549207e+03 3.13312731e+02 -6.32907960e+02 | -1.08549207e+03 3.13312731e+02 -6.32907960e+02 9 5.59981166e+02 -2.56652984e+02 -1.81885982e+02 | 5.59981166e+02 -2.56652984e+02 -1.81885982e+02 10 2.18012469e+02 4.07456794e+02 6.08368364e+02 | 2.18012469e+02 4.07456794e+02 6.08368364e+02 11 3.07498437e+02 -4.64116541e+02 2.06425577e+02 | 3.07498437e+02 -4.64116541e+02 2.06425577e+02 12 -1.08549207e+03 3.13312731e+02 -6.32907960e+02 | -1.08549207e+03 3.13312731e+02 -6.32907960e+02 13 5.59981166e+02 -2.56652984e+02 -1.81885982e+02 | 5.59981166e+02 -2.56652984e+02 -1.81885982e+02 14 2.18012469e+02 4.07456794e+02 6.08368364e+02 | 2.18012469e+02 4.07456794e+02 6.08368364e+02 15 3.07498437e+02 -4.64116541e+02 2.06425577e+02 | 3.07498437e+02 -4.64116541e+02 2.06425577e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = TFT (Configuration in file "config-As-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1554.8913689684653 2^p V(r_1,...,r_N) = 1554.8913689684698 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.85785015e+02 -9.26268959e+02 -9.17824157e+00 | -7.85785015e+02 -9.26268959e+02 -9.17824157e+00 1 1.12555385e+03 1.30343370e+03 -8.79943839e+02 | 1.12555385e+03 1.30343370e+03 -8.79943839e+02 2 5.25306393e+02 -1.05507191e+03 5.02063085e+02 | 5.25306393e+02 -1.05507191e+03 5.02063085e+02 3 -8.65075226e+02 6.77907164e+02 3.87058995e+02 | -8.65075226e+02 6.77907164e+02 3.87058995e+02 4 -7.85785015e+02 -9.26268959e+02 -9.17824157e+00 | -7.85785015e+02 -9.26268959e+02 -9.17824157e+00 5 1.12555385e+03 1.30343370e+03 -8.79943839e+02 | 1.12555385e+03 1.30343370e+03 -8.79943839e+02 6 5.25306393e+02 -1.05507191e+03 5.02063085e+02 | 5.25306393e+02 -1.05507191e+03 5.02063085e+02 7 -8.65075226e+02 6.77907164e+02 3.87058995e+02 | -8.65075226e+02 6.77907164e+02 3.87058995e+02 8 -7.85785015e+02 -9.26268959e+02 -9.17824157e+00 | -7.85785015e+02 -9.26268959e+02 -9.17824157e+00 9 1.12555385e+03 1.30343370e+03 -8.79943839e+02 | 1.12555385e+03 1.30343370e+03 -8.79943839e+02 10 5.25306393e+02 -1.05507191e+03 5.02063085e+02 | 5.25306393e+02 -1.05507191e+03 5.02063085e+02 11 -8.65075226e+02 6.77907164e+02 3.87058995e+02 | -8.65075226e+02 6.77907164e+02 3.87058995e+02 12 -7.85785015e+02 -9.26268959e+02 -9.17824157e+00 | -7.85785015e+02 -9.26268959e+02 -9.17824157e+00 13 1.12555385e+03 1.30343370e+03 -8.79943839e+02 | 1.12555385e+03 1.30343370e+03 -8.79943839e+02 14 5.25306393e+02 -1.05507191e+03 5.02063085e+02 | 5.25306393e+02 -1.05507191e+03 5.02063085e+02 15 -8.65075226e+02 6.77907164e+02 3.87058995e+02 | -8.65075226e+02 6.77907164e+02 3.87058995e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = TFF (Configuration in file "config-As-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2012.1825879064038 2^p V(r_1,...,r_N) = 2012.1825879064058 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.04747041e+03 -1.46137732e+03 -4.81741973e+03 | -3.04747041e+03 -1.46137732e+03 -4.81741973e+03 1 1.68820240e+02 2.34879083e+02 -3.80109571e+02 | 1.68820240e+02 2.34879083e+02 -3.80109571e+02 2 3.94861565e+03 -1.28713250e+03 3.77665786e+03 | 3.94861565e+03 -1.28713250e+03 3.77665786e+03 3 -1.06996549e+03 2.51363074e+03 1.42087144e+03 | -1.06996549e+03 2.51363074e+03 1.42087144e+03 4 -3.04747041e+03 -1.46137732e+03 -4.81741973e+03 | -3.04747041e+03 -1.46137732e+03 -4.81741973e+03 5 1.68820240e+02 2.34879083e+02 -3.80109571e+02 | 1.68820240e+02 2.34879083e+02 -3.80109571e+02 6 3.94861565e+03 -1.28713250e+03 3.77665786e+03 | 3.94861565e+03 -1.28713250e+03 3.77665786e+03 7 -1.06996549e+03 2.51363074e+03 1.42087144e+03 | -1.06996549e+03 2.51363074e+03 1.42087144e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = FTT (Configuration in file "config-As-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3050.538169231269 2^p V(r_1,...,r_N) = 3050.5381692312812 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.19143464e+03 1.97564601e+03 -1.08014461e+03 | -2.19143464e+03 1.97564601e+03 -1.08014461e+03 1 1.71402256e+03 -1.90877981e+03 -4.59024206e+02 | 1.71402256e+03 -1.90877981e+03 -4.59024206e+02 2 2.14602500e+03 1.62728715e+03 1.02774201e+03 | 2.14602500e+03 1.62728715e+03 1.02774201e+03 3 -1.66861292e+03 -1.69415335e+03 5.11426804e+02 | -1.66861292e+03 -1.69415335e+03 5.11426804e+02 4 -2.19143464e+03 1.97564601e+03 -1.08014461e+03 | -2.19143464e+03 1.97564601e+03 -1.08014461e+03 5 1.71402256e+03 -1.90877981e+03 -4.59024206e+02 | 1.71402256e+03 -1.90877981e+03 -4.59024206e+02 6 2.14602500e+03 1.62728715e+03 1.02774201e+03 | 2.14602500e+03 1.62728715e+03 1.02774201e+03 7 -1.66861292e+03 -1.69415335e+03 5.11426804e+02 | -1.66861292e+03 -1.69415335e+03 5.11426804e+02 8 -2.19143464e+03 1.97564601e+03 -1.08014461e+03 | -2.19143464e+03 1.97564601e+03 -1.08014461e+03 9 1.71402256e+03 -1.90877981e+03 -4.59024206e+02 | 1.71402256e+03 -1.90877981e+03 -4.59024206e+02 10 2.14602500e+03 1.62728715e+03 1.02774201e+03 | 2.14602500e+03 1.62728715e+03 1.02774201e+03 11 -1.66861292e+03 -1.69415335e+03 5.11426804e+02 | -1.66861292e+03 -1.69415335e+03 5.11426804e+02 12 -2.19143464e+03 1.97564601e+03 -1.08014461e+03 | -2.19143464e+03 1.97564601e+03 -1.08014461e+03 13 1.71402256e+03 -1.90877981e+03 -4.59024206e+02 | 1.71402256e+03 -1.90877981e+03 -4.59024206e+02 14 2.14602500e+03 1.62728715e+03 1.02774201e+03 | 2.14602500e+03 1.62728715e+03 1.02774201e+03 15 -1.66861292e+03 -1.69415335e+03 5.11426804e+02 | -1.66861292e+03 -1.69415335e+03 5.11426804e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = FTF (Configuration in file "config-As-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 944.9589051073838 2^p V(r_1,...,r_N) = 944.9589051073821 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.92842152e+02 7.23246951e+00 -9.61808547e+02 | -8.92842152e+02 7.23246951e+00 -9.61808547e+02 1 2.48821600e+02 1.54041507e+02 -4.34917544e+02 | 2.48821600e+02 1.54041507e+02 -4.34917544e+02 2 2.04997462e+03 1.39257340e+03 6.19927910e+02 | 2.04997462e+03 1.39257340e+03 6.19927910e+02 3 -1.40595406e+03 -1.55384737e+03 7.76798181e+02 | -1.40595406e+03 -1.55384737e+03 7.76798181e+02 4 -8.92842152e+02 7.23246951e+00 -9.61808547e+02 | -8.92842152e+02 7.23246951e+00 -9.61808547e+02 5 2.48821600e+02 1.54041507e+02 -4.34917544e+02 | 2.48821600e+02 1.54041507e+02 -4.34917544e+02 6 2.04997462e+03 1.39257340e+03 6.19927910e+02 | 2.04997462e+03 1.39257340e+03 6.19927910e+02 7 -1.40595406e+03 -1.55384737e+03 7.76798181e+02 | -1.40595406e+03 -1.55384737e+03 7.76798181e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = As, PBC = FFT (Configuration in file "config-As-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 364.01648449929394 2^p V(r_1,...,r_N) = 364.01648449929417 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.49127600e+02 -4.92536095e+02 3.86768775e+02 | -2.49127600e+02 -4.92536095e+02 3.86768775e+02 1 2.95398718e+02 1.80852068e+02 1.72432580e+02 | 2.95398718e+02 1.80852068e+02 1.72432580e+02 2 6.19672112e+02 -4.65121216e+02 -8.10077824e+01 | 6.19672112e+02 -4.65121216e+02 -8.10077824e+01 3 -6.65943230e+02 7.76805244e+02 -4.78193573e+02 | -6.65943230e+02 7.76805244e+02 -4.78193573e+02 4 -2.49127600e+02 -4.92536095e+02 3.86768775e+02 | -2.49127600e+02 -4.92536095e+02 3.86768775e+02 5 2.95398718e+02 1.80852068e+02 1.72432580e+02 | 2.95398718e+02 1.80852068e+02 1.72432580e+02 6 6.19672112e+02 -4.65121216e+02 -8.10077824e+01 | 6.19672112e+02 -4.65121216e+02 -8.10077824e+01 7 -6.65943230e+02 7.76805244e+02 -4.78193573e+02 | -6.65943230e+02 7.76805244e+02 -4.78193573e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = At, PBC = TTT (Configuration in file "config-At-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 23423.867430189195 2^p V(r_1,...,r_N) = 23423.86743018966 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.63269649e+02 7.13405897e+02 -7.58045982e+02 | 9.63269649e+02 7.13405897e+02 -7.58045982e+02 1 -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 | -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 2 -3.57856484e+03 -1.42091528e+03 1.26524864e+03 | -3.57856484e+03 -1.42091528e+03 1.26524864e+03 3 6.34276527e+03 2.33023779e+03 3.66078410e+03 | 6.34276527e+03 2.33023779e+03 3.66078410e+03 4 9.63269649e+02 7.13405897e+02 -7.58045982e+02 | 9.63269649e+02 7.13405897e+02 -7.58045982e+02 5 -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 | -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 6 -3.57856484e+03 -1.42091528e+03 1.26524864e+03 | -3.57856484e+03 -1.42091528e+03 1.26524864e+03 7 6.34276527e+03 2.33023779e+03 3.66078410e+03 | 6.34276527e+03 2.33023779e+03 3.66078410e+03 8 9.63269649e+02 7.13405897e+02 -7.58045982e+02 | 9.63269649e+02 7.13405897e+02 -7.58045982e+02 9 -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 | -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 10 -3.57856484e+03 -1.42091528e+03 1.26524864e+03 | -3.57856484e+03 -1.42091528e+03 1.26524864e+03 11 6.34276527e+03 2.33023779e+03 3.66078410e+03 | 6.34276527e+03 2.33023779e+03 3.66078410e+03 12 9.63269649e+02 7.13405897e+02 -7.58045982e+02 | 9.63269649e+02 7.13405897e+02 -7.58045982e+02 13 -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 | -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 14 -3.57856484e+03 -1.42091528e+03 1.26524864e+03 | -3.57856484e+03 -1.42091528e+03 1.26524864e+03 15 6.34276527e+03 2.33023779e+03 3.66078410e+03 | 6.34276527e+03 2.33023779e+03 3.66078410e+03 16 9.63269649e+02 7.13405897e+02 -7.58045982e+02 | 9.63269649e+02 7.13405897e+02 -7.58045982e+02 17 -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 | -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 18 -3.57856484e+03 -1.42091528e+03 1.26524864e+03 | -3.57856484e+03 -1.42091528e+03 1.26524864e+03 19 6.34276527e+03 2.33023779e+03 3.66078410e+03 | 6.34276527e+03 2.33023779e+03 3.66078410e+03 20 9.63269649e+02 7.13405897e+02 -7.58045982e+02 | 9.63269649e+02 7.13405897e+02 -7.58045982e+02 21 -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 | -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 22 -3.57856484e+03 -1.42091528e+03 1.26524864e+03 | -3.57856484e+03 -1.42091528e+03 1.26524864e+03 23 6.34276527e+03 2.33023779e+03 3.66078410e+03 | 6.34276527e+03 2.33023779e+03 3.66078410e+03 24 9.63269649e+02 7.13405897e+02 -7.58045982e+02 | 9.63269649e+02 7.13405897e+02 -7.58045982e+02 25 -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 | -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 26 -3.57856484e+03 -1.42091528e+03 1.26524864e+03 | -3.57856484e+03 -1.42091528e+03 1.26524864e+03 27 6.34276527e+03 2.33023779e+03 3.66078410e+03 | 6.34276527e+03 2.33023779e+03 3.66078410e+03 28 9.63269649e+02 7.13405897e+02 -7.58045982e+02 | 9.63269649e+02 7.13405897e+02 -7.58045982e+02 29 -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 | -3.72747009e+03 -1.62272840e+03 -4.16798676e+03 30 -3.57856484e+03 -1.42091528e+03 1.26524864e+03 | -3.57856484e+03 -1.42091528e+03 1.26524864e+03 31 6.34276527e+03 2.33023779e+03 3.66078410e+03 | 6.34276527e+03 2.33023779e+03 3.66078410e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = At, PBC = TTF (Configuration in file "config-At-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 24517.06006600714 2^p V(r_1,...,r_N) = 24517.060066007332 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.58248761e+04 -6.01776846e+02 -1.77174635e+04 | -1.58248761e+04 -6.01776846e+02 -1.77174635e+04 1 2.32711923e+03 -1.62864217e+03 -5.70541950e+03 | 2.32711923e+03 -1.62864217e+03 -5.70541950e+03 2 1.78683556e+04 -3.85508192e+03 1.71881083e+04 | 1.78683556e+04 -3.85508192e+03 1.71881083e+04 3 -4.37059872e+03 6.08550094e+03 6.23477468e+03 | -4.37059872e+03 6.08550094e+03 6.23477468e+03 4 -1.58248761e+04 -6.01776846e+02 -1.77174635e+04 | -1.58248761e+04 -6.01776846e+02 -1.77174635e+04 5 2.32711923e+03 -1.62864217e+03 -5.70541950e+03 | 2.32711923e+03 -1.62864217e+03 -5.70541950e+03 6 1.78683556e+04 -3.85508192e+03 1.71881083e+04 | 1.78683556e+04 -3.85508192e+03 1.71881083e+04 7 -4.37059872e+03 6.08550094e+03 6.23477468e+03 | -4.37059872e+03 6.08550094e+03 6.23477468e+03 8 -1.58248761e+04 -6.01776846e+02 -1.77174635e+04 | -1.58248761e+04 -6.01776846e+02 -1.77174635e+04 9 2.32711923e+03 -1.62864217e+03 -5.70541950e+03 | 2.32711923e+03 -1.62864217e+03 -5.70541950e+03 10 1.78683556e+04 -3.85508192e+03 1.71881083e+04 | 1.78683556e+04 -3.85508192e+03 1.71881083e+04 11 -4.37059872e+03 6.08550094e+03 6.23477468e+03 | -4.37059872e+03 6.08550094e+03 6.23477468e+03 12 -1.58248761e+04 -6.01776846e+02 -1.77174635e+04 | -1.58248761e+04 -6.01776846e+02 -1.77174635e+04 13 2.32711923e+03 -1.62864217e+03 -5.70541950e+03 | 2.32711923e+03 -1.62864217e+03 -5.70541950e+03 14 1.78683556e+04 -3.85508192e+03 1.71881083e+04 | 1.78683556e+04 -3.85508192e+03 1.71881083e+04 15 -4.37059872e+03 6.08550094e+03 6.23477468e+03 | -4.37059872e+03 6.08550094e+03 6.23477468e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = At, PBC = TFT (Configuration in file "config-At-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 31922.617630974695 2^p V(r_1,...,r_N) = 31922.617630974826 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.06004783e+03 -7.73894289e+03 1.08437502e+04 | 9.06004783e+03 -7.73894289e+03 1.08437502e+04 1 -3.64524915e+03 1.71079641e+04 1.68148160e+04 | -3.64524915e+03 1.71079641e+04 1.68148160e+04 2 -1.20599937e+04 -1.97398379e+04 -2.30745935e+04 | -1.20599937e+04 -1.97398379e+04 -2.30745935e+04 3 6.64519503e+03 1.03708166e+04 -4.58397277e+03 | 6.64519503e+03 1.03708166e+04 -4.58397277e+03 4 9.06004783e+03 -7.73894289e+03 1.08437502e+04 | 9.06004783e+03 -7.73894289e+03 1.08437502e+04 5 -3.64524915e+03 1.71079641e+04 1.68148160e+04 | -3.64524915e+03 1.71079641e+04 1.68148160e+04 6 -1.20599937e+04 -1.97398379e+04 -2.30745935e+04 | -1.20599937e+04 -1.97398379e+04 -2.30745935e+04 7 6.64519503e+03 1.03708166e+04 -4.58397277e+03 | 6.64519503e+03 1.03708166e+04 -4.58397277e+03 8 9.06004783e+03 -7.73894289e+03 1.08437502e+04 | 9.06004783e+03 -7.73894289e+03 1.08437502e+04 9 -3.64524915e+03 1.71079641e+04 1.68148160e+04 | -3.64524915e+03 1.71079641e+04 1.68148160e+04 10 -1.20599937e+04 -1.97398379e+04 -2.30745935e+04 | -1.20599937e+04 -1.97398379e+04 -2.30745935e+04 11 6.64519503e+03 1.03708166e+04 -4.58397277e+03 | 6.64519503e+03 1.03708166e+04 -4.58397277e+03 12 9.06004783e+03 -7.73894289e+03 1.08437502e+04 | 9.06004783e+03 -7.73894289e+03 1.08437502e+04 13 -3.64524915e+03 1.71079641e+04 1.68148160e+04 | -3.64524915e+03 1.71079641e+04 1.68148160e+04 14 -1.20599937e+04 -1.97398379e+04 -2.30745935e+04 | -1.20599937e+04 -1.97398379e+04 -2.30745935e+04 15 6.64519503e+03 1.03708166e+04 -4.58397277e+03 | 6.64519503e+03 1.03708166e+04 -4.58397277e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = At, PBC = TFF (Configuration in file "config-At-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10267.160951598105 2^p V(r_1,...,r_N) = 10267.160951598116 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.61703837e+03 -2.38935425e+03 -7.22622723e+03 | 7.61703837e+03 -2.38935425e+03 -7.22622723e+03 1 -1.29103488e+04 2.55084558e+03 -1.62079128e+04 | -1.29103488e+04 2.55084558e+03 -1.62079128e+04 2 -7.26091906e+03 -4.47326538e+03 7.77465431e+03 | -7.26091906e+03 -4.47326538e+03 7.77465431e+03 3 1.25542295e+04 4.31177405e+03 1.56594857e+04 | 1.25542295e+04 4.31177405e+03 1.56594857e+04 4 7.61703837e+03 -2.38935425e+03 -7.22622723e+03 | 7.61703837e+03 -2.38935425e+03 -7.22622723e+03 5 -1.29103488e+04 2.55084558e+03 -1.62079128e+04 | -1.29103488e+04 2.55084558e+03 -1.62079128e+04 6 -7.26091906e+03 -4.47326538e+03 7.77465431e+03 | -7.26091906e+03 -4.47326538e+03 7.77465431e+03 7 1.25542295e+04 4.31177405e+03 1.56594857e+04 | 1.25542295e+04 4.31177405e+03 1.56594857e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = At, PBC = FTT (Configuration in file "config-At-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12514.313243872237 2^p V(r_1,...,r_N) = 12514.313243872228 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.48528103e+03 3.23257628e+03 -8.14344899e+02 | -5.48528103e+03 3.23257628e+03 -8.14344899e+02 1 7.53201348e+03 -3.56065495e+03 2.64046926e+03 | 7.53201348e+03 -3.56065495e+03 2.64046926e+03 2 3.89985701e+03 1.67206131e+03 1.26799022e+03 | 3.89985701e+03 1.67206131e+03 1.26799022e+03 3 -5.94658946e+03 -1.34398264e+03 -3.09411459e+03 | -5.94658946e+03 -1.34398264e+03 -3.09411459e+03 4 -5.48528103e+03 3.23257628e+03 -8.14344899e+02 | -5.48528103e+03 3.23257628e+03 -8.14344899e+02 5 7.53201348e+03 -3.56065495e+03 2.64046926e+03 | 7.53201348e+03 -3.56065495e+03 2.64046926e+03 6 3.89985701e+03 1.67206131e+03 1.26799022e+03 | 3.89985701e+03 1.67206131e+03 1.26799022e+03 7 -5.94658946e+03 -1.34398264e+03 -3.09411459e+03 | -5.94658946e+03 -1.34398264e+03 -3.09411459e+03 8 -5.48528103e+03 3.23257628e+03 -8.14344899e+02 | -5.48528103e+03 3.23257628e+03 -8.14344899e+02 9 7.53201348e+03 -3.56065495e+03 2.64046926e+03 | 7.53201348e+03 -3.56065495e+03 2.64046926e+03 10 3.89985701e+03 1.67206131e+03 1.26799022e+03 | 3.89985701e+03 1.67206131e+03 1.26799022e+03 11 -5.94658946e+03 -1.34398264e+03 -3.09411459e+03 | -5.94658946e+03 -1.34398264e+03 -3.09411459e+03 12 -5.48528103e+03 3.23257628e+03 -8.14344899e+02 | -5.48528103e+03 3.23257628e+03 -8.14344899e+02 13 7.53201348e+03 -3.56065495e+03 2.64046926e+03 | 7.53201348e+03 -3.56065495e+03 2.64046926e+03 14 3.89985701e+03 1.67206131e+03 1.26799022e+03 | 3.89985701e+03 1.67206131e+03 1.26799022e+03 15 -5.94658946e+03 -1.34398264e+03 -3.09411459e+03 | -5.94658946e+03 -1.34398264e+03 -3.09411459e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = At, PBC = FTF (Configuration in file "config-At-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6546.454779296381 2^p V(r_1,...,r_N) = 6546.45477929638 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.94935418e+03 -1.19436456e+03 -2.00549541e+03 | -1.94935418e+03 -1.19436456e+03 -2.00549541e+03 1 1.88294533e+03 1.15954571e+03 -1.32004561e+03 | 1.88294533e+03 1.15954571e+03 -1.32004561e+03 2 1.16237467e+04 -1.32145239e+04 3.80972660e+02 | 1.16237467e+04 -1.32145239e+04 3.80972660e+02 3 -1.15573378e+04 1.32493427e+04 2.94456836e+03 | -1.15573378e+04 1.32493427e+04 2.94456836e+03 4 -1.94935418e+03 -1.19436456e+03 -2.00549541e+03 | -1.94935418e+03 -1.19436456e+03 -2.00549541e+03 5 1.88294533e+03 1.15954571e+03 -1.32004561e+03 | 1.88294533e+03 1.15954571e+03 -1.32004561e+03 6 1.16237467e+04 -1.32145239e+04 3.80972660e+02 | 1.16237467e+04 -1.32145239e+04 3.80972660e+02 7 -1.15573378e+04 1.32493427e+04 2.94456836e+03 | -1.15573378e+04 1.32493427e+04 2.94456836e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = At, PBC = FFT (Configuration in file "config-At-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4672.000098266515 2^p V(r_1,...,r_N) = 4672.00009826651 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.62749668e+03 -7.02842716e+03 2.99161310e+02 | -8.62749668e+03 -7.02842716e+03 2.99161310e+02 1 8.01432196e+03 8.58369762e+03 1.86932397e+03 | 8.01432196e+03 8.58369762e+03 1.86932397e+03 2 1.38433513e+03 -2.43292010e+03 -2.21350237e+03 | 1.38433513e+03 -2.43292010e+03 -2.21350237e+03 3 -7.71160409e+02 8.77649628e+02 4.50170895e+01 | -7.71160409e+02 8.77649628e+02 4.50170895e+01 4 -8.62749668e+03 -7.02842716e+03 2.99161310e+02 | -8.62749668e+03 -7.02842716e+03 2.99161310e+02 5 8.01432196e+03 8.58369762e+03 1.86932397e+03 | 8.01432196e+03 8.58369762e+03 1.86932397e+03 6 1.38433513e+03 -2.43292010e+03 -2.21350237e+03 | 1.38433513e+03 -2.43292010e+03 -2.21350237e+03 7 -7.71160409e+02 8.77649628e+02 4.50170895e+01 | -7.71160409e+02 8.77649628e+02 4.50170895e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTT (Configuration in file "config-Au-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19327.287019323656 2^p V(r_1,...,r_N) = 19327.287019323623 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.27323526e+03 -1.46952913e+03 4.88258206e+03 | -4.27323526e+03 -1.46952913e+03 4.88258206e+03 1 1.55421508e+03 3.38797547e+03 3.32763822e+03 | 1.55421508e+03 3.38797547e+03 3.32763822e+03 2 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 | 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 3 -1.31652922e+03 7.29127154e+02 -2.25366420e+03 | -1.31652922e+03 7.29127154e+02 -2.25366420e+03 4 -4.27323526e+03 -1.46952913e+03 4.88258206e+03 | -4.27323526e+03 -1.46952913e+03 4.88258206e+03 5 1.55421508e+03 3.38797547e+03 3.32763822e+03 | 1.55421508e+03 3.38797547e+03 3.32763822e+03 6 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 | 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 7 -1.31652922e+03 7.29127154e+02 -2.25366420e+03 | -1.31652922e+03 7.29127154e+02 -2.25366420e+03 8 -4.27323526e+03 -1.46952913e+03 4.88258206e+03 | -4.27323526e+03 -1.46952913e+03 4.88258206e+03 9 1.55421508e+03 3.38797547e+03 3.32763822e+03 | 1.55421508e+03 3.38797547e+03 3.32763822e+03 10 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 | 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 11 -1.31652922e+03 7.29127154e+02 -2.25366420e+03 | -1.31652922e+03 7.29127154e+02 -2.25366420e+03 12 -4.27323526e+03 -1.46952913e+03 4.88258206e+03 | -4.27323526e+03 -1.46952913e+03 4.88258206e+03 13 1.55421508e+03 3.38797547e+03 3.32763822e+03 | 1.55421508e+03 3.38797547e+03 3.32763822e+03 14 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 | 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 15 -1.31652922e+03 7.29127154e+02 -2.25366420e+03 | -1.31652922e+03 7.29127154e+02 -2.25366420e+03 16 -4.27323526e+03 -1.46952913e+03 4.88258206e+03 | -4.27323526e+03 -1.46952913e+03 4.88258206e+03 17 1.55421508e+03 3.38797547e+03 3.32763822e+03 | 1.55421508e+03 3.38797547e+03 3.32763822e+03 18 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 | 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 19 -1.31652922e+03 7.29127154e+02 -2.25366420e+03 | -1.31652922e+03 7.29127154e+02 -2.25366420e+03 20 -4.27323526e+03 -1.46952913e+03 4.88258206e+03 | -4.27323526e+03 -1.46952913e+03 4.88258206e+03 21 1.55421508e+03 3.38797547e+03 3.32763822e+03 | 1.55421508e+03 3.38797547e+03 3.32763822e+03 22 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 | 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 23 -1.31652922e+03 7.29127154e+02 -2.25366420e+03 | -1.31652922e+03 7.29127154e+02 -2.25366420e+03 24 -4.27323526e+03 -1.46952913e+03 4.88258206e+03 | -4.27323526e+03 -1.46952913e+03 4.88258206e+03 25 1.55421508e+03 3.38797547e+03 3.32763822e+03 | 1.55421508e+03 3.38797547e+03 3.32763822e+03 26 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 | 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 27 -1.31652922e+03 7.29127154e+02 -2.25366420e+03 | -1.31652922e+03 7.29127154e+02 -2.25366420e+03 28 -4.27323526e+03 -1.46952913e+03 4.88258206e+03 | -4.27323526e+03 -1.46952913e+03 4.88258206e+03 29 1.55421508e+03 3.38797547e+03 3.32763822e+03 | 1.55421508e+03 3.38797547e+03 3.32763822e+03 30 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 | 4.03554940e+03 -2.64757349e+03 -5.95655607e+03 31 -1.31652922e+03 7.29127154e+02 -2.25366420e+03 | -1.31652922e+03 7.29127154e+02 -2.25366420e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTF (Configuration in file "config-Au-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12507.331583875199 2^p V(r_1,...,r_N) = 12507.331583875153 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.33577784e+03 2.82236110e+03 -5.95473708e+03 | 4.33577784e+03 2.82236110e+03 -5.95473708e+03 1 -1.96844830e+03 -3.65110350e+03 -4.88200428e+03 | -1.96844830e+03 -3.65110350e+03 -4.88200428e+03 2 -8.05268437e+03 6.77594165e+03 7.26558177e+03 | -8.05268437e+03 6.77594165e+03 7.26558177e+03 3 5.68535483e+03 -5.94719925e+03 3.57115958e+03 | 5.68535483e+03 -5.94719925e+03 3.57115958e+03 4 4.33577784e+03 2.82236110e+03 -5.95473708e+03 | 4.33577784e+03 2.82236110e+03 -5.95473708e+03 5 -1.96844830e+03 -3.65110350e+03 -4.88200428e+03 | -1.96844830e+03 -3.65110350e+03 -4.88200428e+03 6 -8.05268437e+03 6.77594165e+03 7.26558177e+03 | -8.05268437e+03 6.77594165e+03 7.26558177e+03 7 5.68535483e+03 -5.94719925e+03 3.57115958e+03 | 5.68535483e+03 -5.94719925e+03 3.57115958e+03 8 4.33577784e+03 2.82236110e+03 -5.95473708e+03 | 4.33577784e+03 2.82236110e+03 -5.95473708e+03 9 -1.96844830e+03 -3.65110350e+03 -4.88200428e+03 | -1.96844830e+03 -3.65110350e+03 -4.88200428e+03 10 -8.05268437e+03 6.77594165e+03 7.26558177e+03 | -8.05268437e+03 6.77594165e+03 7.26558177e+03 11 5.68535483e+03 -5.94719925e+03 3.57115958e+03 | 5.68535483e+03 -5.94719925e+03 3.57115958e+03 12 4.33577784e+03 2.82236110e+03 -5.95473708e+03 | 4.33577784e+03 2.82236110e+03 -5.95473708e+03 13 -1.96844830e+03 -3.65110350e+03 -4.88200428e+03 | -1.96844830e+03 -3.65110350e+03 -4.88200428e+03 14 -8.05268437e+03 6.77594165e+03 7.26558177e+03 | -8.05268437e+03 6.77594165e+03 7.26558177e+03 15 5.68535483e+03 -5.94719925e+03 3.57115958e+03 | 5.68535483e+03 -5.94719925e+03 3.57115958e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFT (Configuration in file "config-Au-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5164.275402978953 2^p V(r_1,...,r_N) = 5164.275402978935 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.77403154e+03 -2.30024529e+03 6.09575876e+02 | 1.77403154e+03 -2.30024529e+03 6.09575876e+02 1 -1.45678023e+03 3.84311662e+03 1.50086878e+03 | -1.45678023e+03 3.84311662e+03 1.50086878e+03 2 -4.67827295e+02 -2.60612929e+03 -1.53557345e+03 | -4.67827295e+02 -2.60612929e+03 -1.53557345e+03 3 1.50575985e+02 1.06325796e+03 -5.74871211e+02 | 1.50575985e+02 1.06325796e+03 -5.74871211e+02 4 1.77403154e+03 -2.30024529e+03 6.09575876e+02 | 1.77403154e+03 -2.30024529e+03 6.09575876e+02 5 -1.45678023e+03 3.84311662e+03 1.50086878e+03 | -1.45678023e+03 3.84311662e+03 1.50086878e+03 6 -4.67827295e+02 -2.60612929e+03 -1.53557345e+03 | -4.67827295e+02 -2.60612929e+03 -1.53557345e+03 7 1.50575985e+02 1.06325796e+03 -5.74871211e+02 | 1.50575985e+02 1.06325796e+03 -5.74871211e+02 8 1.77403154e+03 -2.30024529e+03 6.09575876e+02 | 1.77403154e+03 -2.30024529e+03 6.09575876e+02 9 -1.45678023e+03 3.84311662e+03 1.50086878e+03 | -1.45678023e+03 3.84311662e+03 1.50086878e+03 10 -4.67827295e+02 -2.60612929e+03 -1.53557345e+03 | -4.67827295e+02 -2.60612929e+03 -1.53557345e+03 11 1.50575985e+02 1.06325796e+03 -5.74871211e+02 | 1.50575985e+02 1.06325796e+03 -5.74871211e+02 12 1.77403154e+03 -2.30024529e+03 6.09575876e+02 | 1.77403154e+03 -2.30024529e+03 6.09575876e+02 13 -1.45678023e+03 3.84311662e+03 1.50086878e+03 | -1.45678023e+03 3.84311662e+03 1.50086878e+03 14 -4.67827295e+02 -2.60612929e+03 -1.53557345e+03 | -4.67827295e+02 -2.60612929e+03 -1.53557345e+03 15 1.50575985e+02 1.06325796e+03 -5.74871211e+02 | 1.50575985e+02 1.06325796e+03 -5.74871211e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFF (Configuration in file "config-Au-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 892.3091747557838 2^p V(r_1,...,r_N) = 892.3091747557839 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.95874697e+02 -1.28726117e+03 -9.94705335e+02 | 4.95874697e+02 -1.28726117e+03 -9.94705335e+02 1 -5.43541747e+02 6.91840281e+02 -3.07005348e+02 | -5.43541747e+02 6.91840281e+02 -3.07005348e+02 2 -2.30242715e+02 -6.47761239e+02 3.10259450e+02 | -2.30242715e+02 -6.47761239e+02 3.10259450e+02 3 2.77909764e+02 1.24318213e+03 9.91451233e+02 | 2.77909764e+02 1.24318213e+03 9.91451233e+02 4 4.95874697e+02 -1.28726117e+03 -9.94705335e+02 | 4.95874697e+02 -1.28726117e+03 -9.94705335e+02 5 -5.43541747e+02 6.91840281e+02 -3.07005348e+02 | -5.43541747e+02 6.91840281e+02 -3.07005348e+02 6 -2.30242715e+02 -6.47761239e+02 3.10259450e+02 | -2.30242715e+02 -6.47761239e+02 3.10259450e+02 7 2.77909764e+02 1.24318213e+03 9.91451233e+02 | 2.77909764e+02 1.24318213e+03 9.91451233e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTT (Configuration in file "config-Au-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10350.154720594614 2^p V(r_1,...,r_N) = 10350.154720594632 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.81406551e+03 -1.72728558e+02 -1.44375115e+03 | -1.81406551e+03 -1.72728558e+02 -1.44375115e+03 1 1.33390506e+03 -9.85034392e+03 9.43743537e+03 | 1.33390506e+03 -9.85034392e+03 9.43743537e+03 2 1.38097431e+03 8.50056328e+03 -9.69655874e+03 | 1.38097431e+03 8.50056328e+03 -9.69655874e+03 3 -9.00813861e+02 1.52250920e+03 1.70287452e+03 | -9.00813861e+02 1.52250920e+03 1.70287452e+03 4 -1.81406551e+03 -1.72728558e+02 -1.44375115e+03 | -1.81406551e+03 -1.72728558e+02 -1.44375115e+03 5 1.33390506e+03 -9.85034392e+03 9.43743537e+03 | 1.33390506e+03 -9.85034392e+03 9.43743537e+03 6 1.38097431e+03 8.50056328e+03 -9.69655874e+03 | 1.38097431e+03 8.50056328e+03 -9.69655874e+03 7 -9.00813861e+02 1.52250920e+03 1.70287452e+03 | -9.00813861e+02 1.52250920e+03 1.70287452e+03 8 -1.81406551e+03 -1.72728558e+02 -1.44375115e+03 | -1.81406551e+03 -1.72728558e+02 -1.44375115e+03 9 1.33390506e+03 -9.85034392e+03 9.43743537e+03 | 1.33390506e+03 -9.85034392e+03 9.43743537e+03 10 1.38097431e+03 8.50056328e+03 -9.69655874e+03 | 1.38097431e+03 8.50056328e+03 -9.69655874e+03 11 -9.00813861e+02 1.52250920e+03 1.70287452e+03 | -9.00813861e+02 1.52250920e+03 1.70287452e+03 12 -1.81406551e+03 -1.72728558e+02 -1.44375115e+03 | -1.81406551e+03 -1.72728558e+02 -1.44375115e+03 13 1.33390506e+03 -9.85034392e+03 9.43743537e+03 | 1.33390506e+03 -9.85034392e+03 9.43743537e+03 14 1.38097431e+03 8.50056328e+03 -9.69655874e+03 | 1.38097431e+03 8.50056328e+03 -9.69655874e+03 15 -9.00813861e+02 1.52250920e+03 1.70287452e+03 | -9.00813861e+02 1.52250920e+03 1.70287452e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTF (Configuration in file "config-Au-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6933.176350166016 2^p V(r_1,...,r_N) = 6933.176350166025 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.09967139e+02 1.56681695e+04 -1.55419694e+04 | -2.09967139e+02 1.56681695e+04 -1.55419694e+04 1 5.99665537e+02 -1.89217303e+02 -4.23816881e+02 | 5.99665537e+02 -1.89217303e+02 -4.23816881e+02 2 3.89989295e+03 2.69988658e+03 1.95345266e+03 | 3.89989295e+03 2.69988658e+03 1.95345266e+03 3 -4.28959135e+03 -1.81788387e+04 1.40123337e+04 | -4.28959135e+03 -1.81788387e+04 1.40123337e+04 4 -2.09967139e+02 1.56681695e+04 -1.55419694e+04 | -2.09967139e+02 1.56681695e+04 -1.55419694e+04 5 5.99665537e+02 -1.89217303e+02 -4.23816881e+02 | 5.99665537e+02 -1.89217303e+02 -4.23816881e+02 6 3.89989295e+03 2.69988658e+03 1.95345266e+03 | 3.89989295e+03 2.69988658e+03 1.95345266e+03 7 -4.28959135e+03 -1.81788387e+04 1.40123337e+04 | -4.28959135e+03 -1.81788387e+04 1.40123337e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FFT (Configuration in file "config-Au-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5750.783439320292 2^p V(r_1,...,r_N) = 5750.7834393203 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.55206960e+03 -5.17893833e+03 6.96394115e+03 | -4.55206960e+03 -5.17893833e+03 6.96394115e+03 1 1.36068410e+03 2.69133989e+03 1.10088105e+03 | 1.36068410e+03 2.69133989e+03 1.10088105e+03 2 7.63583412e+03 -5.25762072e+03 -3.64237174e+03 | 7.63583412e+03 -5.25762072e+03 -3.64237174e+03 3 -4.44444862e+03 7.74521916e+03 -4.42245046e+03 | -4.44444862e+03 7.74521916e+03 -4.42245046e+03 4 -4.55206960e+03 -5.17893833e+03 6.96394115e+03 | -4.55206960e+03 -5.17893833e+03 6.96394115e+03 5 1.36068410e+03 2.69133989e+03 1.10088105e+03 | 1.36068410e+03 2.69133989e+03 1.10088105e+03 6 7.63583412e+03 -5.25762072e+03 -3.64237174e+03 | 7.63583412e+03 -5.25762072e+03 -3.64237174e+03 7 -4.44444862e+03 7.74521916e+03 -4.42245046e+03 | -4.44444862e+03 7.74521916e+03 -4.42245046e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = TTT (Configuration in file "config-B-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -313.11847152853977 2^p V(r_1,...,r_N) = -313.11847152853875 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.35183868e+01 2.01678799e+00 -1.57736046e+01 | -1.35183868e+01 2.01678799e+00 -1.57736046e+01 1 1.19491237e-01 5.01722399e+00 -7.78641557e+00 | 1.19491237e-01 5.01722399e+00 -7.78641557e+00 2 1.55092828e+01 -4.55024743e+00 2.46082619e+01 | 1.55092828e+01 -4.55024743e+00 2.46082619e+01 3 -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 | -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 4 -1.35183868e+01 2.01678799e+00 -1.57736046e+01 | -1.35183868e+01 2.01678799e+00 -1.57736046e+01 5 1.19491237e-01 5.01722399e+00 -7.78641557e+00 | 1.19491237e-01 5.01722399e+00 -7.78641557e+00 6 1.55092828e+01 -4.55024743e+00 2.46082619e+01 | 1.55092828e+01 -4.55024743e+00 2.46082619e+01 7 -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 | -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 8 -1.35183868e+01 2.01678799e+00 -1.57736046e+01 | -1.35183868e+01 2.01678799e+00 -1.57736046e+01 9 1.19491237e-01 5.01722399e+00 -7.78641557e+00 | 1.19491237e-01 5.01722399e+00 -7.78641557e+00 10 1.55092828e+01 -4.55024743e+00 2.46082619e+01 | 1.55092828e+01 -4.55024743e+00 2.46082619e+01 11 -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 | -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 12 -1.35183868e+01 2.01678799e+00 -1.57736046e+01 | -1.35183868e+01 2.01678799e+00 -1.57736046e+01 13 1.19491237e-01 5.01722399e+00 -7.78641557e+00 | 1.19491237e-01 5.01722399e+00 -7.78641557e+00 14 1.55092828e+01 -4.55024743e+00 2.46082619e+01 | 1.55092828e+01 -4.55024743e+00 2.46082619e+01 15 -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 | -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 16 -1.35183868e+01 2.01678799e+00 -1.57736046e+01 | -1.35183868e+01 2.01678799e+00 -1.57736046e+01 17 1.19491237e-01 5.01722399e+00 -7.78641557e+00 | 1.19491237e-01 5.01722399e+00 -7.78641557e+00 18 1.55092828e+01 -4.55024743e+00 2.46082619e+01 | 1.55092828e+01 -4.55024743e+00 2.46082619e+01 19 -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 | -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 20 -1.35183868e+01 2.01678799e+00 -1.57736046e+01 | -1.35183868e+01 2.01678799e+00 -1.57736046e+01 21 1.19491237e-01 5.01722399e+00 -7.78641557e+00 | 1.19491237e-01 5.01722399e+00 -7.78641557e+00 22 1.55092828e+01 -4.55024743e+00 2.46082619e+01 | 1.55092828e+01 -4.55024743e+00 2.46082619e+01 23 -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 | -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 24 -1.35183868e+01 2.01678799e+00 -1.57736046e+01 | -1.35183868e+01 2.01678799e+00 -1.57736046e+01 25 1.19491237e-01 5.01722399e+00 -7.78641557e+00 | 1.19491237e-01 5.01722399e+00 -7.78641557e+00 26 1.55092828e+01 -4.55024743e+00 2.46082619e+01 | 1.55092828e+01 -4.55024743e+00 2.46082619e+01 27 -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 | -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 28 -1.35183868e+01 2.01678799e+00 -1.57736046e+01 | -1.35183868e+01 2.01678799e+00 -1.57736046e+01 29 1.19491237e-01 5.01722399e+00 -7.78641557e+00 | 1.19491237e-01 5.01722399e+00 -7.78641557e+00 30 1.55092828e+01 -4.55024743e+00 2.46082619e+01 | 1.55092828e+01 -4.55024743e+00 2.46082619e+01 31 -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 | -2.11038724e+00 -2.48376456e+00 -1.04824170e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = TTF (Configuration in file "config-B-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -110.43660506659575 2^p V(r_1,...,r_N) = -110.43660506659609 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.35416541e+01 6.06753860e+00 -4.16982872e+00 | -1.35416541e+01 6.06753860e+00 -4.16982872e+00 1 -1.39384802e+00 -2.52915647e+00 1.05162737e+01 | -1.39384802e+00 -2.52915647e+00 1.05162737e+01 2 1.24938460e+01 -2.30784470e+00 5.58361171e+00 | 1.24938460e+01 -2.30784470e+00 5.58361171e+00 3 2.44165610e+00 -1.23053743e+00 -1.19300567e+01 | 2.44165610e+00 -1.23053743e+00 -1.19300567e+01 4 -1.35416541e+01 6.06753860e+00 -4.16982872e+00 | -1.35416541e+01 6.06753860e+00 -4.16982872e+00 5 -1.39384802e+00 -2.52915647e+00 1.05162737e+01 | -1.39384802e+00 -2.52915647e+00 1.05162737e+01 6 1.24938460e+01 -2.30784470e+00 5.58361171e+00 | 1.24938460e+01 -2.30784470e+00 5.58361171e+00 7 2.44165610e+00 -1.23053743e+00 -1.19300567e+01 | 2.44165610e+00 -1.23053743e+00 -1.19300567e+01 8 -1.35416541e+01 6.06753860e+00 -4.16982872e+00 | -1.35416541e+01 6.06753860e+00 -4.16982872e+00 9 -1.39384802e+00 -2.52915647e+00 1.05162737e+01 | -1.39384802e+00 -2.52915647e+00 1.05162737e+01 10 1.24938460e+01 -2.30784470e+00 5.58361171e+00 | 1.24938460e+01 -2.30784470e+00 5.58361171e+00 11 2.44165610e+00 -1.23053743e+00 -1.19300567e+01 | 2.44165610e+00 -1.23053743e+00 -1.19300567e+01 12 -1.35416541e+01 6.06753860e+00 -4.16982872e+00 | -1.35416541e+01 6.06753860e+00 -4.16982872e+00 13 -1.39384802e+00 -2.52915647e+00 1.05162737e+01 | -1.39384802e+00 -2.52915647e+00 1.05162737e+01 14 1.24938460e+01 -2.30784470e+00 5.58361171e+00 | 1.24938460e+01 -2.30784470e+00 5.58361171e+00 15 2.44165610e+00 -1.23053743e+00 -1.19300567e+01 | 2.44165610e+00 -1.23053743e+00 -1.19300567e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = TFT (Configuration in file "config-B-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -118.24114976716541 2^p V(r_1,...,r_N) = -118.24114976716557 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.44166317e+00 1.04573989e+01 1.17901908e-01 | -2.44166317e+00 1.04573989e+01 1.17901908e-01 1 2.95551620e+00 -1.12205651e+01 4.56115314e-01 | 2.95551620e+00 -1.12205651e+01 4.56115314e-01 2 1.86209949e+00 1.05900423e+01 -5.40351912e-01 | 1.86209949e+00 1.05900423e+01 -5.40351912e-01 3 -2.37595252e+00 -9.82687612e+00 -3.36653099e-02 | -2.37595252e+00 -9.82687612e+00 -3.36653099e-02 4 -2.44166317e+00 1.04573989e+01 1.17901908e-01 | -2.44166317e+00 1.04573989e+01 1.17901908e-01 5 2.95551620e+00 -1.12205651e+01 4.56115314e-01 | 2.95551620e+00 -1.12205651e+01 4.56115314e-01 6 1.86209949e+00 1.05900423e+01 -5.40351912e-01 | 1.86209949e+00 1.05900423e+01 -5.40351912e-01 7 -2.37595252e+00 -9.82687612e+00 -3.36653099e-02 | -2.37595252e+00 -9.82687612e+00 -3.36653099e-02 8 -2.44166317e+00 1.04573989e+01 1.17901908e-01 | -2.44166317e+00 1.04573989e+01 1.17901908e-01 9 2.95551620e+00 -1.12205651e+01 4.56115314e-01 | 2.95551620e+00 -1.12205651e+01 4.56115314e-01 10 1.86209949e+00 1.05900423e+01 -5.40351912e-01 | 1.86209949e+00 1.05900423e+01 -5.40351912e-01 11 -2.37595252e+00 -9.82687612e+00 -3.36653099e-02 | -2.37595252e+00 -9.82687612e+00 -3.36653099e-02 12 -2.44166317e+00 1.04573989e+01 1.17901908e-01 | -2.44166317e+00 1.04573989e+01 1.17901908e-01 13 2.95551620e+00 -1.12205651e+01 4.56115314e-01 | 2.95551620e+00 -1.12205651e+01 4.56115314e-01 14 1.86209949e+00 1.05900423e+01 -5.40351912e-01 | 1.86209949e+00 1.05900423e+01 -5.40351912e-01 15 -2.37595252e+00 -9.82687612e+00 -3.36653099e-02 | -2.37595252e+00 -9.82687612e+00 -3.36653099e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = TFF (Configuration in file "config-B-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -32.764083273743196 2^p V(r_1,...,r_N) = -32.76408327374318 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.87765157e-01 7.13255869e+00 7.60313673e+00 | -2.87765157e-01 7.13255869e+00 7.60313673e+00 1 -1.65250838e+00 -7.70014142e+00 6.54427402e+00 | -1.65250838e+00 -7.70014142e+00 6.54427402e+00 2 -8.12761082e-02 5.46891650e+00 -6.67815812e+00 | -8.12761082e-02 5.46891650e+00 -6.67815812e+00 3 2.02154964e+00 -4.90133377e+00 -7.46925263e+00 | 2.02154964e+00 -4.90133377e+00 -7.46925263e+00 4 -2.87765157e-01 7.13255869e+00 7.60313673e+00 | -2.87765157e-01 7.13255869e+00 7.60313673e+00 5 -1.65250838e+00 -7.70014142e+00 6.54427402e+00 | -1.65250838e+00 -7.70014142e+00 6.54427402e+00 6 -8.12761082e-02 5.46891650e+00 -6.67815812e+00 | -8.12761082e-02 5.46891650e+00 -6.67815812e+00 7 2.02154964e+00 -4.90133377e+00 -7.46925263e+00 | 2.02154964e+00 -4.90133377e+00 -7.46925263e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = FTT (Configuration in file "config-B-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -105.4216733196514 2^p V(r_1,...,r_N) = -105.42167331965156 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.01081140e+01 2.54128643e+00 2.77417729e+00 | 1.01081140e+01 2.54128643e+00 2.77417729e+00 1 -1.00587743e+01 -2.64895408e-01 3.41423692e-01 | -1.00587743e+01 -2.64895408e-01 3.41423692e-01 2 -1.00717534e+01 3.12008922e-01 -3.03695723e-01 | -1.00717534e+01 3.12008922e-01 -3.03695723e-01 3 1.00224136e+01 -2.58839994e+00 -2.81190526e+00 | 1.00224136e+01 -2.58839994e+00 -2.81190526e+00 4 1.01081140e+01 2.54128643e+00 2.77417729e+00 | 1.01081140e+01 2.54128643e+00 2.77417729e+00 5 -1.00587743e+01 -2.64895408e-01 3.41423692e-01 | -1.00587743e+01 -2.64895408e-01 3.41423692e-01 6 -1.00717534e+01 3.12008922e-01 -3.03695723e-01 | -1.00717534e+01 3.12008922e-01 -3.03695723e-01 7 1.00224136e+01 -2.58839994e+00 -2.81190526e+00 | 1.00224136e+01 -2.58839994e+00 -2.81190526e+00 8 1.01081140e+01 2.54128643e+00 2.77417729e+00 | 1.01081140e+01 2.54128643e+00 2.77417729e+00 9 -1.00587743e+01 -2.64895408e-01 3.41423692e-01 | -1.00587743e+01 -2.64895408e-01 3.41423692e-01 10 -1.00717534e+01 3.12008922e-01 -3.03695723e-01 | -1.00717534e+01 3.12008922e-01 -3.03695723e-01 11 1.00224136e+01 -2.58839994e+00 -2.81190526e+00 | 1.00224136e+01 -2.58839994e+00 -2.81190526e+00 12 1.01081140e+01 2.54128643e+00 2.77417729e+00 | 1.01081140e+01 2.54128643e+00 2.77417729e+00 13 -1.00587743e+01 -2.64895408e-01 3.41423692e-01 | -1.00587743e+01 -2.64895408e-01 3.41423692e-01 14 -1.00717534e+01 3.12008922e-01 -3.03695723e-01 | -1.00717534e+01 3.12008922e-01 -3.03695723e-01 15 1.00224136e+01 -2.58839994e+00 -2.81190526e+00 | 1.00224136e+01 -2.58839994e+00 -2.81190526e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = FTF (Configuration in file "config-B-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -23.785182077258003 2^p V(r_1,...,r_N) = -23.785182077257947 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.38691427e+00 -1.55651277e+00 8.28724558e+00 | 9.38691427e+00 -1.55651277e+00 8.28724558e+00 1 1.20276126e+01 -6.34031717e+01 -8.66953990e+01 | 1.20276126e+01 -6.34031717e+01 -8.66953990e+01 2 4.72607839e+00 6.74953474e+01 5.97043254e+01 | 4.72607839e+00 6.74953474e+01 5.97043254e+01 3 -2.61406052e+01 -2.53566293e+00 1.87038281e+01 | -2.61406052e+01 -2.53566293e+00 1.87038281e+01 4 9.38691427e+00 -1.55651277e+00 8.28724558e+00 | 9.38691427e+00 -1.55651277e+00 8.28724558e+00 5 1.20276126e+01 -6.34031717e+01 -8.66953990e+01 | 1.20276126e+01 -6.34031717e+01 -8.66953990e+01 6 4.72607839e+00 6.74953474e+01 5.97043254e+01 | 4.72607839e+00 6.74953474e+01 5.97043254e+01 7 -2.61406052e+01 -2.53566293e+00 1.87038281e+01 | -2.61406052e+01 -2.53566293e+00 1.87038281e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = FFT (Configuration in file "config-B-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -33.70943653761754 2^p V(r_1,...,r_N) = -33.70943653761753 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.39874379e+00 -1.43278203e+01 -1.88031757e+01 | 5.39874379e+00 -1.43278203e+01 -1.88031757e+01 1 -7.20681246e+00 -6.75102256e+00 -1.20413995e+00 | -7.20681246e+00 -6.75102256e+00 -1.20413995e+00 2 -4.01309357e+00 4.84041051e+00 1.25645483e+00 | -4.01309357e+00 4.84041051e+00 1.25645483e+00 3 5.82116224e+00 1.62384323e+01 1.87508608e+01 | 5.82116224e+00 1.62384323e+01 1.87508608e+01 4 5.39874379e+00 -1.43278203e+01 -1.88031757e+01 | 5.39874379e+00 -1.43278203e+01 -1.88031757e+01 5 -7.20681246e+00 -6.75102256e+00 -1.20413995e+00 | -7.20681246e+00 -6.75102256e+00 -1.20413995e+00 6 -4.01309357e+00 4.84041051e+00 1.25645483e+00 | -4.01309357e+00 4.84041051e+00 1.25645483e+00 7 5.82116224e+00 1.62384323e+01 1.87508608e+01 | 5.82116224e+00 1.62384323e+01 1.87508608e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ba, PBC = TTT (Configuration in file "config-Ba-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4911588.2453597635 2^p V(r_1,...,r_N) = 4911588.24535932 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.14080117e+06 9.40021052e+05 -5.41612417e+05 | 1.14080117e+06 9.40021052e+05 -5.41612417e+05 1 -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 | -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 2 -5.25778453e+05 6.41558297e+05 9.99098985e+05 | -5.25778453e+05 6.41558297e+05 9.99098985e+05 3 2.15281775e+05 -2.01479456e+05 7.18984682e+04 | 2.15281775e+05 -2.01479456e+05 7.18984682e+04 4 1.14080117e+06 9.40021052e+05 -5.41612417e+05 | 1.14080117e+06 9.40021052e+05 -5.41612417e+05 5 -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 | -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 6 -5.25778453e+05 6.41558297e+05 9.99098985e+05 | -5.25778453e+05 6.41558297e+05 9.99098985e+05 7 2.15281775e+05 -2.01479456e+05 7.18984682e+04 | 2.15281775e+05 -2.01479456e+05 7.18984682e+04 8 1.14080117e+06 9.40021052e+05 -5.41612417e+05 | 1.14080117e+06 9.40021052e+05 -5.41612417e+05 9 -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 | -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 10 -5.25778453e+05 6.41558297e+05 9.99098985e+05 | -5.25778453e+05 6.41558297e+05 9.99098985e+05 11 2.15281775e+05 -2.01479456e+05 7.18984682e+04 | 2.15281775e+05 -2.01479456e+05 7.18984682e+04 12 1.14080117e+06 9.40021052e+05 -5.41612417e+05 | 1.14080117e+06 9.40021052e+05 -5.41612417e+05 13 -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 | -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 14 -5.25778453e+05 6.41558297e+05 9.99098985e+05 | -5.25778453e+05 6.41558297e+05 9.99098985e+05 15 2.15281775e+05 -2.01479456e+05 7.18984682e+04 | 2.15281775e+05 -2.01479456e+05 7.18984682e+04 16 1.14080117e+06 9.40021052e+05 -5.41612417e+05 | 1.14080117e+06 9.40021052e+05 -5.41612417e+05 17 -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 | -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 18 -5.25778453e+05 6.41558297e+05 9.99098985e+05 | -5.25778453e+05 6.41558297e+05 9.99098985e+05 19 2.15281775e+05 -2.01479456e+05 7.18984682e+04 | 2.15281775e+05 -2.01479456e+05 7.18984682e+04 20 1.14080117e+06 9.40021052e+05 -5.41612417e+05 | 1.14080117e+06 9.40021052e+05 -5.41612417e+05 21 -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 | -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 22 -5.25778453e+05 6.41558297e+05 9.99098985e+05 | -5.25778453e+05 6.41558297e+05 9.99098985e+05 23 2.15281775e+05 -2.01479456e+05 7.18984682e+04 | 2.15281775e+05 -2.01479456e+05 7.18984682e+04 24 1.14080117e+06 9.40021052e+05 -5.41612417e+05 | 1.14080117e+06 9.40021052e+05 -5.41612417e+05 25 -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 | -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 26 -5.25778453e+05 6.41558297e+05 9.99098985e+05 | -5.25778453e+05 6.41558297e+05 9.99098985e+05 27 2.15281775e+05 -2.01479456e+05 7.18984682e+04 | 2.15281775e+05 -2.01479456e+05 7.18984682e+04 28 1.14080117e+06 9.40021052e+05 -5.41612417e+05 | 1.14080117e+06 9.40021052e+05 -5.41612417e+05 29 -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 | -8.30304487e+05 -1.38009989e+06 -5.29385036e+05 30 -5.25778453e+05 6.41558297e+05 9.99098985e+05 | -5.25778453e+05 6.41558297e+05 9.99098985e+05 31 2.15281775e+05 -2.01479456e+05 7.18984682e+04 | 2.15281775e+05 -2.01479456e+05 7.18984682e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ba, PBC = TTF (Configuration in file "config-Ba-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 869778.4962488557 2^p V(r_1,...,r_N) = 869778.4962488702 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.43181201e+05 -5.98809135e+04 -1.57550059e+05 | 1.43181201e+05 -5.98809135e+04 -1.57550059e+05 1 -5.24070513e+04 1.93231966e+05 -2.87091787e+05 | -5.24070513e+04 1.93231966e+05 -2.87091787e+05 2 2.02286225e+05 -4.47222151e+05 2.90732348e+05 | 2.02286225e+05 -4.47222151e+05 2.90732348e+05 3 -2.93060374e+05 3.13871099e+05 1.53909497e+05 | -2.93060374e+05 3.13871099e+05 1.53909497e+05 4 1.43181201e+05 -5.98809135e+04 -1.57550059e+05 | 1.43181201e+05 -5.98809135e+04 -1.57550059e+05 5 -5.24070513e+04 1.93231966e+05 -2.87091787e+05 | -5.24070513e+04 1.93231966e+05 -2.87091787e+05 6 2.02286225e+05 -4.47222151e+05 2.90732348e+05 | 2.02286225e+05 -4.47222151e+05 2.90732348e+05 7 -2.93060374e+05 3.13871099e+05 1.53909497e+05 | -2.93060374e+05 3.13871099e+05 1.53909497e+05 8 1.43181201e+05 -5.98809135e+04 -1.57550059e+05 | 1.43181201e+05 -5.98809135e+04 -1.57550059e+05 9 -5.24070513e+04 1.93231966e+05 -2.87091787e+05 | -5.24070513e+04 1.93231966e+05 -2.87091787e+05 10 2.02286225e+05 -4.47222151e+05 2.90732348e+05 | 2.02286225e+05 -4.47222151e+05 2.90732348e+05 11 -2.93060374e+05 3.13871099e+05 1.53909497e+05 | -2.93060374e+05 3.13871099e+05 1.53909497e+05 12 1.43181201e+05 -5.98809135e+04 -1.57550059e+05 | 1.43181201e+05 -5.98809135e+04 -1.57550059e+05 13 -5.24070513e+04 1.93231966e+05 -2.87091787e+05 | -5.24070513e+04 1.93231966e+05 -2.87091787e+05 14 2.02286225e+05 -4.47222151e+05 2.90732348e+05 | 2.02286225e+05 -4.47222151e+05 2.90732348e+05 15 -2.93060374e+05 3.13871099e+05 1.53909497e+05 | -2.93060374e+05 3.13871099e+05 1.53909497e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ba, PBC = TFT (Configuration in file "config-Ba-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 659327.1570792843 2^p V(r_1,...,r_N) = 659327.1570792947 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.78022148e+05 -1.84761897e+05 1.51680895e+05 | -1.78022148e+05 -1.84761897e+05 1.51680895e+05 1 1.72003577e+05 2.03129682e+05 -6.02928201e+04 | 1.72003577e+05 2.03129682e+05 -6.02928201e+04 2 8.49161118e+04 -1.07505299e+05 -1.96835173e+05 | 8.49161118e+04 -1.07505299e+05 -1.96835173e+05 3 -7.88975409e+04 8.91375136e+04 1.05447098e+05 | -7.88975409e+04 8.91375136e+04 1.05447098e+05 4 -1.78022148e+05 -1.84761897e+05 1.51680895e+05 | -1.78022148e+05 -1.84761897e+05 1.51680895e+05 5 1.72003577e+05 2.03129682e+05 -6.02928201e+04 | 1.72003577e+05 2.03129682e+05 -6.02928201e+04 6 8.49161118e+04 -1.07505299e+05 -1.96835173e+05 | 8.49161118e+04 -1.07505299e+05 -1.96835173e+05 7 -7.88975409e+04 8.91375136e+04 1.05447098e+05 | -7.88975409e+04 8.91375136e+04 1.05447098e+05 8 -1.78022148e+05 -1.84761897e+05 1.51680895e+05 | -1.78022148e+05 -1.84761897e+05 1.51680895e+05 9 1.72003577e+05 2.03129682e+05 -6.02928201e+04 | 1.72003577e+05 2.03129682e+05 -6.02928201e+04 10 8.49161118e+04 -1.07505299e+05 -1.96835173e+05 | 8.49161118e+04 -1.07505299e+05 -1.96835173e+05 11 -7.88975409e+04 8.91375136e+04 1.05447098e+05 | -7.88975409e+04 8.91375136e+04 1.05447098e+05 12 -1.78022148e+05 -1.84761897e+05 1.51680895e+05 | -1.78022148e+05 -1.84761897e+05 1.51680895e+05 13 1.72003577e+05 2.03129682e+05 -6.02928201e+04 | 1.72003577e+05 2.03129682e+05 -6.02928201e+04 14 8.49161118e+04 -1.07505299e+05 -1.96835173e+05 | 8.49161118e+04 -1.07505299e+05 -1.96835173e+05 15 -7.88975409e+04 8.91375136e+04 1.05447098e+05 | -7.88975409e+04 8.91375136e+04 1.05447098e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ba, PBC = TFF (Configuration in file "config-Ba-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 763525.8458039757 2^p V(r_1,...,r_N) = 763525.8458039757 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.85804905e+05 -1.12760803e+06 -2.95637205e+05 | -9.85804905e+05 -1.12760803e+06 -2.95637205e+05 1 1.04379898e+06 9.74071923e+05 -2.19223417e+05 | 1.04379898e+06 9.74071923e+05 -2.19223417e+05 2 2.32198869e+05 -3.63706903e+05 1.70137401e+05 | 2.32198869e+05 -3.63706903e+05 1.70137401e+05 3 -2.90192946e+05 5.17243013e+05 3.44723221e+05 | -2.90192946e+05 5.17243013e+05 3.44723221e+05 4 -9.85804905e+05 -1.12760803e+06 -2.95637205e+05 | -9.85804905e+05 -1.12760803e+06 -2.95637205e+05 5 1.04379898e+06 9.74071923e+05 -2.19223417e+05 | 1.04379898e+06 9.74071923e+05 -2.19223417e+05 6 2.32198869e+05 -3.63706903e+05 1.70137401e+05 | 2.32198869e+05 -3.63706903e+05 1.70137401e+05 7 -2.90192946e+05 5.17243013e+05 3.44723221e+05 | -2.90192946e+05 5.17243013e+05 3.44723221e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ba, PBC = FTT (Configuration in file "config-Ba-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5603349.569279498 2^p V(r_1,...,r_N) = 5603349.569279447 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.11201190e+06 -3.55349613e+06 -4.25398871e+06 | -2.11201190e+06 -3.55349613e+06 -4.25398871e+06 1 2.02790981e+06 5.94822621e+05 -1.66049298e+06 | 2.02790981e+06 5.94822621e+05 -1.66049298e+06 2 1.43296966e+06 -8.55392358e+05 1.33414015e+06 | 1.43296966e+06 -8.55392358e+05 1.33414015e+06 3 -1.34886757e+06 3.81406587e+06 4.58034154e+06 | -1.34886757e+06 3.81406587e+06 4.58034154e+06 4 -2.11201190e+06 -3.55349613e+06 -4.25398871e+06 | -2.11201190e+06 -3.55349613e+06 -4.25398871e+06 5 2.02790981e+06 5.94822621e+05 -1.66049298e+06 | 2.02790981e+06 5.94822621e+05 -1.66049298e+06 6 1.43296966e+06 -8.55392358e+05 1.33414015e+06 | 1.43296966e+06 -8.55392358e+05 1.33414015e+06 7 -1.34886757e+06 3.81406587e+06 4.58034154e+06 | -1.34886757e+06 3.81406587e+06 4.58034154e+06 8 -2.11201190e+06 -3.55349613e+06 -4.25398871e+06 | -2.11201190e+06 -3.55349613e+06 -4.25398871e+06 9 2.02790981e+06 5.94822621e+05 -1.66049298e+06 | 2.02790981e+06 5.94822621e+05 -1.66049298e+06 10 1.43296966e+06 -8.55392358e+05 1.33414015e+06 | 1.43296966e+06 -8.55392358e+05 1.33414015e+06 11 -1.34886757e+06 3.81406587e+06 4.58034154e+06 | -1.34886757e+06 3.81406587e+06 4.58034154e+06 12 -2.11201190e+06 -3.55349613e+06 -4.25398871e+06 | -2.11201190e+06 -3.55349613e+06 -4.25398871e+06 13 2.02790981e+06 5.94822621e+05 -1.66049298e+06 | 2.02790981e+06 5.94822621e+05 -1.66049298e+06 14 1.43296966e+06 -8.55392358e+05 1.33414015e+06 | 1.43296966e+06 -8.55392358e+05 1.33414015e+06 15 -1.34886757e+06 3.81406587e+06 4.58034154e+06 | -1.34886757e+06 3.81406587e+06 4.58034154e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ba, PBC = FTF (Configuration in file "config-Ba-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 296848.46258363465 2^p V(r_1,...,r_N) = 296848.4625836342 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.26750281e+05 -1.83533934e+05 -1.42005713e+05 | -2.26750281e+05 -1.83533934e+05 -1.42005713e+05 1 2.02337275e+05 1.20302802e+05 -2.53135175e+05 | 2.02337275e+05 1.20302802e+05 -2.53135175e+05 2 1.39764669e+05 -2.02375837e+04 1.86391469e+05 | 1.39764669e+05 -2.02375837e+04 1.86391469e+05 3 -1.15351663e+05 8.34687159e+04 2.08749418e+05 | -1.15351663e+05 8.34687159e+04 2.08749418e+05 4 -2.26750281e+05 -1.83533934e+05 -1.42005713e+05 | -2.26750281e+05 -1.83533934e+05 -1.42005713e+05 5 2.02337275e+05 1.20302802e+05 -2.53135175e+05 | 2.02337275e+05 1.20302802e+05 -2.53135175e+05 6 1.39764669e+05 -2.02375837e+04 1.86391469e+05 | 1.39764669e+05 -2.02375837e+04 1.86391469e+05 7 -1.15351663e+05 8.34687159e+04 2.08749418e+05 | -1.15351663e+05 8.34687159e+04 2.08749418e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ba, PBC = FFT (Configuration in file "config-Ba-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1577281.0529015902 2^p V(r_1,...,r_N) = 1577281.0529015923 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.63809160e+06 -1.04054841e+06 -1.47732955e+06 | -1.63809160e+06 -1.04054841e+06 -1.47732955e+06 1 4.35784325e+05 1.32634929e+06 -1.38141843e+06 | 4.35784325e+05 1.32634929e+06 -1.38141843e+06 2 1.99294670e+06 -1.24028862e+06 2.42231738e+06 | 1.99294670e+06 -1.24028862e+06 2.42231738e+06 3 -7.90639424e+05 9.54487736e+05 4.36430599e+05 | -7.90639424e+05 9.54487736e+05 4.36430599e+05 4 -1.63809160e+06 -1.04054841e+06 -1.47732955e+06 | -1.63809160e+06 -1.04054841e+06 -1.47732955e+06 5 4.35784325e+05 1.32634929e+06 -1.38141843e+06 | 4.35784325e+05 1.32634929e+06 -1.38141843e+06 6 1.99294670e+06 -1.24028862e+06 2.42231738e+06 | 1.99294670e+06 -1.24028862e+06 2.42231738e+06 7 -7.90639424e+05 9.54487736e+05 4.36430599e+05 | -7.90639424e+05 9.54487736e+05 4.36430599e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = TTT (Configuration in file "config-Be-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -86.59154463030649 2^p V(r_1,...,r_N) = -86.59154463030676 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.41131937e+01 2.66126798e+00 -1.64660211e+01 | -1.41131937e+01 2.66126798e+00 -1.64660211e+01 1 7.75676478e-01 -7.45311877e-01 1.85555369e+00 | 7.75676478e-01 -7.45311877e-01 1.85555369e+00 2 1.69618751e+01 9.63652724e-01 1.48368967e+01 | 1.69618751e+01 9.63652724e-01 1.48368967e+01 3 -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 | -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 4 -1.41131937e+01 2.66126798e+00 -1.64660211e+01 | -1.41131937e+01 2.66126798e+00 -1.64660211e+01 5 7.75676478e-01 -7.45311877e-01 1.85555369e+00 | 7.75676478e-01 -7.45311877e-01 1.85555369e+00 6 1.69618751e+01 9.63652724e-01 1.48368967e+01 | 1.69618751e+01 9.63652724e-01 1.48368967e+01 7 -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 | -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 8 -1.41131937e+01 2.66126798e+00 -1.64660211e+01 | -1.41131937e+01 2.66126798e+00 -1.64660211e+01 9 7.75676478e-01 -7.45311877e-01 1.85555369e+00 | 7.75676478e-01 -7.45311877e-01 1.85555369e+00 10 1.69618751e+01 9.63652724e-01 1.48368967e+01 | 1.69618751e+01 9.63652724e-01 1.48368967e+01 11 -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 | -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 12 -1.41131937e+01 2.66126798e+00 -1.64660211e+01 | -1.41131937e+01 2.66126798e+00 -1.64660211e+01 13 7.75676478e-01 -7.45311877e-01 1.85555369e+00 | 7.75676478e-01 -7.45311877e-01 1.85555369e+00 14 1.69618751e+01 9.63652724e-01 1.48368967e+01 | 1.69618751e+01 9.63652724e-01 1.48368967e+01 15 -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 | -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 16 -1.41131937e+01 2.66126798e+00 -1.64660211e+01 | -1.41131937e+01 2.66126798e+00 -1.64660211e+01 17 7.75676478e-01 -7.45311877e-01 1.85555369e+00 | 7.75676478e-01 -7.45311877e-01 1.85555369e+00 18 1.69618751e+01 9.63652724e-01 1.48368967e+01 | 1.69618751e+01 9.63652724e-01 1.48368967e+01 19 -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 | -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 20 -1.41131937e+01 2.66126798e+00 -1.64660211e+01 | -1.41131937e+01 2.66126798e+00 -1.64660211e+01 21 7.75676478e-01 -7.45311877e-01 1.85555369e+00 | 7.75676478e-01 -7.45311877e-01 1.85555369e+00 22 1.69618751e+01 9.63652724e-01 1.48368967e+01 | 1.69618751e+01 9.63652724e-01 1.48368967e+01 23 -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 | -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 24 -1.41131937e+01 2.66126798e+00 -1.64660211e+01 | -1.41131937e+01 2.66126798e+00 -1.64660211e+01 25 7.75676478e-01 -7.45311877e-01 1.85555369e+00 | 7.75676478e-01 -7.45311877e-01 1.85555369e+00 26 1.69618751e+01 9.63652724e-01 1.48368967e+01 | 1.69618751e+01 9.63652724e-01 1.48368967e+01 27 -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 | -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 28 -1.41131937e+01 2.66126798e+00 -1.64660211e+01 | -1.41131937e+01 2.66126798e+00 -1.64660211e+01 29 7.75676478e-01 -7.45311877e-01 1.85555369e+00 | 7.75676478e-01 -7.45311877e-01 1.85555369e+00 30 1.69618751e+01 9.63652724e-01 1.48368967e+01 | 1.69618751e+01 9.63652724e-01 1.48368967e+01 31 -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 | -3.62435794e+00 -2.87960882e+00 -2.26429255e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = TTF (Configuration in file "config-Be-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -30.54317040091755 2^p V(r_1,...,r_N) = -30.54317040091735 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.82513891e+00 -3.28651737e+00 -7.70516585e-01 | -2.82513891e+00 -3.28651737e+00 -7.70516585e-01 1 -1.47430190e+00 1.36896923e+00 -2.05661696e+00 | -1.47430190e+00 1.36896923e+00 -2.05661696e+00 2 8.62428311e-01 -1.99482500e-01 -7.48809689e-01 | 8.62428311e-01 -1.99482500e-01 -7.48809689e-01 3 3.43701250e+00 2.11703064e+00 3.57594324e+00 | 3.43701250e+00 2.11703064e+00 3.57594324e+00 4 -2.82513891e+00 -3.28651737e+00 -7.70516585e-01 | -2.82513891e+00 -3.28651737e+00 -7.70516585e-01 5 -1.47430190e+00 1.36896923e+00 -2.05661696e+00 | -1.47430190e+00 1.36896923e+00 -2.05661696e+00 6 8.62428311e-01 -1.99482500e-01 -7.48809689e-01 | 8.62428311e-01 -1.99482500e-01 -7.48809689e-01 7 3.43701250e+00 2.11703064e+00 3.57594324e+00 | 3.43701250e+00 2.11703064e+00 3.57594324e+00 8 -2.82513891e+00 -3.28651737e+00 -7.70516585e-01 | -2.82513891e+00 -3.28651737e+00 -7.70516585e-01 9 -1.47430190e+00 1.36896923e+00 -2.05661696e+00 | -1.47430190e+00 1.36896923e+00 -2.05661696e+00 10 8.62428311e-01 -1.99482500e-01 -7.48809689e-01 | 8.62428311e-01 -1.99482500e-01 -7.48809689e-01 11 3.43701250e+00 2.11703064e+00 3.57594324e+00 | 3.43701250e+00 2.11703064e+00 3.57594324e+00 12 -2.82513891e+00 -3.28651737e+00 -7.70516585e-01 | -2.82513891e+00 -3.28651737e+00 -7.70516585e-01 13 -1.47430190e+00 1.36896923e+00 -2.05661696e+00 | -1.47430190e+00 1.36896923e+00 -2.05661696e+00 14 8.62428311e-01 -1.99482500e-01 -7.48809689e-01 | 8.62428311e-01 -1.99482500e-01 -7.48809689e-01 15 3.43701250e+00 2.11703064e+00 3.57594324e+00 | 3.43701250e+00 2.11703064e+00 3.57594324e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = TFT (Configuration in file "config-Be-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -31.93585283616898 2^p V(r_1,...,r_N) = -31.9358528361689 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.60868065e+00 -1.22398001e+00 -2.20154414e-01 | 3.60868065e+00 -1.22398001e+00 -2.20154414e-01 1 -1.98488966e+00 1.16888557e+00 -2.25819549e+00 | -1.98488966e+00 1.16888557e+00 -2.25819549e+00 2 -4.30608896e-01 1.78185803e+00 -3.27263493e-01 | -4.30608896e-01 1.78185803e+00 -3.27263493e-01 3 -1.19318210e+00 -1.72676358e+00 2.80561339e+00 | -1.19318210e+00 -1.72676358e+00 2.80561339e+00 4 3.60868065e+00 -1.22398001e+00 -2.20154414e-01 | 3.60868065e+00 -1.22398001e+00 -2.20154414e-01 5 -1.98488966e+00 1.16888557e+00 -2.25819549e+00 | -1.98488966e+00 1.16888557e+00 -2.25819549e+00 6 -4.30608896e-01 1.78185803e+00 -3.27263493e-01 | -4.30608896e-01 1.78185803e+00 -3.27263493e-01 7 -1.19318210e+00 -1.72676358e+00 2.80561339e+00 | -1.19318210e+00 -1.72676358e+00 2.80561339e+00 8 3.60868065e+00 -1.22398001e+00 -2.20154414e-01 | 3.60868065e+00 -1.22398001e+00 -2.20154414e-01 9 -1.98488966e+00 1.16888557e+00 -2.25819549e+00 | -1.98488966e+00 1.16888557e+00 -2.25819549e+00 10 -4.30608896e-01 1.78185803e+00 -3.27263493e-01 | -4.30608896e-01 1.78185803e+00 -3.27263493e-01 11 -1.19318210e+00 -1.72676358e+00 2.80561339e+00 | -1.19318210e+00 -1.72676358e+00 2.80561339e+00 12 3.60868065e+00 -1.22398001e+00 -2.20154414e-01 | 3.60868065e+00 -1.22398001e+00 -2.20154414e-01 13 -1.98488966e+00 1.16888557e+00 -2.25819549e+00 | -1.98488966e+00 1.16888557e+00 -2.25819549e+00 14 -4.30608896e-01 1.78185803e+00 -3.27263493e-01 | -4.30608896e-01 1.78185803e+00 -3.27263493e-01 15 -1.19318210e+00 -1.72676358e+00 2.80561339e+00 | -1.19318210e+00 -1.72676358e+00 2.80561339e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = TFF (Configuration in file "config-Be-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.321738069239424 2^p V(r_1,...,r_N) = -1.3217380692394174 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.54338559e+00 -5.98029789e+00 -2.54197035e+00 | 3.54338559e+00 -5.98029789e+00 -2.54197035e+00 1 9.72993871e-01 2.44302897e+01 -3.60239980e+01 | 9.72993871e-01 2.44302897e+01 -3.60239980e+01 2 1.69805400e+00 -2.71878716e+01 3.56076085e+01 | 1.69805400e+00 -2.71878716e+01 3.56076085e+01 3 -6.21443346e+00 8.73787979e+00 2.95835988e+00 | -6.21443346e+00 8.73787979e+00 2.95835988e+00 4 3.54338559e+00 -5.98029789e+00 -2.54197035e+00 | 3.54338559e+00 -5.98029789e+00 -2.54197035e+00 5 9.72993871e-01 2.44302897e+01 -3.60239980e+01 | 9.72993871e-01 2.44302897e+01 -3.60239980e+01 6 1.69805400e+00 -2.71878716e+01 3.56076085e+01 | 1.69805400e+00 -2.71878716e+01 3.56076085e+01 7 -6.21443346e+00 8.73787979e+00 2.95835988e+00 | -6.21443346e+00 8.73787979e+00 2.95835988e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = FTT (Configuration in file "config-Be-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -26.765559681062175 2^p V(r_1,...,r_N) = -26.765559681062015 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.06706526e+01 1.85845224e-01 -1.45614238e+01 | -1.06706526e+01 1.85845224e-01 -1.45614238e+01 1 -9.45264717e-01 2.03438715e+00 -1.04178798e+00 | -9.45264717e-01 2.03438715e+00 -1.04178798e+00 2 1.00641286e+01 -9.37683023e-01 1.42782340e+01 | 1.00641286e+01 -9.37683023e-01 1.42782340e+01 3 1.55178870e+00 -1.28254935e+00 1.32497779e+00 | 1.55178870e+00 -1.28254935e+00 1.32497779e+00 4 -1.06706526e+01 1.85845224e-01 -1.45614238e+01 | -1.06706526e+01 1.85845224e-01 -1.45614238e+01 5 -9.45264717e-01 2.03438715e+00 -1.04178798e+00 | -9.45264717e-01 2.03438715e+00 -1.04178798e+00 6 1.00641286e+01 -9.37683023e-01 1.42782340e+01 | 1.00641286e+01 -9.37683023e-01 1.42782340e+01 7 1.55178870e+00 -1.28254935e+00 1.32497779e+00 | 1.55178870e+00 -1.28254935e+00 1.32497779e+00 8 -1.06706526e+01 1.85845224e-01 -1.45614238e+01 | -1.06706526e+01 1.85845224e-01 -1.45614238e+01 9 -9.45264717e-01 2.03438715e+00 -1.04178798e+00 | -9.45264717e-01 2.03438715e+00 -1.04178798e+00 10 1.00641286e+01 -9.37683023e-01 1.42782340e+01 | 1.00641286e+01 -9.37683023e-01 1.42782340e+01 11 1.55178870e+00 -1.28254935e+00 1.32497779e+00 | 1.55178870e+00 -1.28254935e+00 1.32497779e+00 12 -1.06706526e+01 1.85845224e-01 -1.45614238e+01 | -1.06706526e+01 1.85845224e-01 -1.45614238e+01 13 -9.45264717e-01 2.03438715e+00 -1.04178798e+00 | -9.45264717e-01 2.03438715e+00 -1.04178798e+00 14 1.00641286e+01 -9.37683023e-01 1.42782340e+01 | 1.00641286e+01 -9.37683023e-01 1.42782340e+01 15 1.55178870e+00 -1.28254935e+00 1.32497779e+00 | 1.55178870e+00 -1.28254935e+00 1.32497779e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = FTF (Configuration in file "config-Be-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -8.201732813965416 2^p V(r_1,...,r_N) = -8.201732813965407 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.22569321e+00 -8.04324588e+00 -1.26408597e+01 | -5.22569321e+00 -8.04324588e+00 -1.26408597e+01 1 4.84505199e+00 1.54145214e+00 -3.17779577e+00 | 4.84505199e+00 1.54145214e+00 -3.17779577e+00 2 6.60909519e+00 -1.67752582e+00 6.26845817e+00 | 6.60909519e+00 -1.67752582e+00 6.26845817e+00 3 -6.22845397e+00 8.17931956e+00 9.55019725e+00 | -6.22845397e+00 8.17931956e+00 9.55019725e+00 4 -5.22569321e+00 -8.04324588e+00 -1.26408597e+01 | -5.22569321e+00 -8.04324588e+00 -1.26408597e+01 5 4.84505199e+00 1.54145214e+00 -3.17779577e+00 | 4.84505199e+00 1.54145214e+00 -3.17779577e+00 6 6.60909519e+00 -1.67752582e+00 6.26845817e+00 | 6.60909519e+00 -1.67752582e+00 6.26845817e+00 7 -6.22845397e+00 8.17931956e+00 9.55019725e+00 | -6.22845397e+00 8.17931956e+00 9.55019725e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Be, PBC = FFT (Configuration in file "config-Be-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.8439308014256923 2^p V(r_1,...,r_N) = -3.84393080142568 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.47260755e+00 -6.02731965e+00 4.28703865e+00 | -1.47260755e+00 -6.02731965e+00 4.28703865e+00 1 1.57790248e+01 6.35794428e+00 1.63702863e+01 | 1.57790248e+01 6.35794428e+00 1.63702863e+01 2 1.01793687e+01 -8.56738535e+00 -7.85142732e-01 | 1.01793687e+01 -8.56738535e+00 -7.85142732e-01 3 -2.44857859e+01 8.23676072e+00 -1.98721823e+01 | -2.44857859e+01 8.23676072e+00 -1.98721823e+01 4 -1.47260755e+00 -6.02731965e+00 4.28703865e+00 | -1.47260755e+00 -6.02731965e+00 4.28703865e+00 5 1.57790248e+01 6.35794428e+00 1.63702863e+01 | 1.57790248e+01 6.35794428e+00 1.63702863e+01 6 1.01793687e+01 -8.56738535e+00 -7.85142732e-01 | 1.01793687e+01 -8.56738535e+00 -7.85142732e-01 7 -2.44857859e+01 8.23676072e+00 -1.98721823e+01 | -2.44857859e+01 8.23676072e+00 -1.98721823e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bh, PBC = TTT (Configuration in file "config-Bh-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 54310.53744181107 2^p V(r_1,...,r_N) = 54310.5374418099 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.19106137e+04 2.12514581e+04 1.18834065e+04 | 1.19106137e+04 2.12514581e+04 1.18834065e+04 1 -1.31353542e+04 -1.43291713e+04 3.42046720e+03 | -1.31353542e+04 -1.43291713e+04 3.42046720e+03 2 9.19588090e+02 4.66010255e+03 -3.21380085e+03 | 9.19588090e+02 4.66010255e+03 -3.21380085e+03 3 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 | 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 4 1.19106137e+04 2.12514581e+04 1.18834065e+04 | 1.19106137e+04 2.12514581e+04 1.18834065e+04 5 -1.31353542e+04 -1.43291713e+04 3.42046720e+03 | -1.31353542e+04 -1.43291713e+04 3.42046720e+03 6 9.19588090e+02 4.66010255e+03 -3.21380085e+03 | 9.19588090e+02 4.66010255e+03 -3.21380085e+03 7 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 | 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 8 1.19106137e+04 2.12514581e+04 1.18834065e+04 | 1.19106137e+04 2.12514581e+04 1.18834065e+04 9 -1.31353542e+04 -1.43291713e+04 3.42046720e+03 | -1.31353542e+04 -1.43291713e+04 3.42046720e+03 10 9.19588090e+02 4.66010255e+03 -3.21380085e+03 | 9.19588090e+02 4.66010255e+03 -3.21380085e+03 11 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 | 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 12 1.19106137e+04 2.12514581e+04 1.18834065e+04 | 1.19106137e+04 2.12514581e+04 1.18834065e+04 13 -1.31353542e+04 -1.43291713e+04 3.42046720e+03 | -1.31353542e+04 -1.43291713e+04 3.42046720e+03 14 9.19588090e+02 4.66010255e+03 -3.21380085e+03 | 9.19588090e+02 4.66010255e+03 -3.21380085e+03 15 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 | 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 16 1.19106137e+04 2.12514581e+04 1.18834065e+04 | 1.19106137e+04 2.12514581e+04 1.18834065e+04 17 -1.31353542e+04 -1.43291713e+04 3.42046720e+03 | -1.31353542e+04 -1.43291713e+04 3.42046720e+03 18 9.19588090e+02 4.66010255e+03 -3.21380085e+03 | 9.19588090e+02 4.66010255e+03 -3.21380085e+03 19 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 | 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 20 1.19106137e+04 2.12514581e+04 1.18834065e+04 | 1.19106137e+04 2.12514581e+04 1.18834065e+04 21 -1.31353542e+04 -1.43291713e+04 3.42046720e+03 | -1.31353542e+04 -1.43291713e+04 3.42046720e+03 22 9.19588090e+02 4.66010255e+03 -3.21380085e+03 | 9.19588090e+02 4.66010255e+03 -3.21380085e+03 23 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 | 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 24 1.19106137e+04 2.12514581e+04 1.18834065e+04 | 1.19106137e+04 2.12514581e+04 1.18834065e+04 25 -1.31353542e+04 -1.43291713e+04 3.42046720e+03 | -1.31353542e+04 -1.43291713e+04 3.42046720e+03 26 9.19588090e+02 4.66010255e+03 -3.21380085e+03 | 9.19588090e+02 4.66010255e+03 -3.21380085e+03 27 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 | 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 28 1.19106137e+04 2.12514581e+04 1.18834065e+04 | 1.19106137e+04 2.12514581e+04 1.18834065e+04 29 -1.31353542e+04 -1.43291713e+04 3.42046720e+03 | -1.31353542e+04 -1.43291713e+04 3.42046720e+03 30 9.19588090e+02 4.66010255e+03 -3.21380085e+03 | 9.19588090e+02 4.66010255e+03 -3.21380085e+03 31 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 | 3.05152357e+02 -1.15823894e+04 -1.20900729e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bh, PBC = TTF (Configuration in file "config-Bh-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14601.606977520434 2^p V(r_1,...,r_N) = 14601.606977520401 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.32275477e+02 2.06208946e+03 -2.80988447e+03 | 1.32275477e+02 2.06208946e+03 -2.80988447e+03 1 6.40722432e+03 -3.50271302e+03 -1.32466575e+04 | 6.40722432e+03 -3.50271302e+03 -1.32466575e+04 2 6.02638469e+02 3.94606425e+03 6.40309152e+03 | 6.02638469e+02 3.94606425e+03 6.40309152e+03 3 -7.14213827e+03 -2.50544069e+03 9.65345043e+03 | -7.14213827e+03 -2.50544069e+03 9.65345043e+03 4 1.32275477e+02 2.06208946e+03 -2.80988447e+03 | 1.32275477e+02 2.06208946e+03 -2.80988447e+03 5 6.40722432e+03 -3.50271302e+03 -1.32466575e+04 | 6.40722432e+03 -3.50271302e+03 -1.32466575e+04 6 6.02638469e+02 3.94606425e+03 6.40309152e+03 | 6.02638469e+02 3.94606425e+03 6.40309152e+03 7 -7.14213827e+03 -2.50544069e+03 9.65345043e+03 | -7.14213827e+03 -2.50544069e+03 9.65345043e+03 8 1.32275477e+02 2.06208946e+03 -2.80988447e+03 | 1.32275477e+02 2.06208946e+03 -2.80988447e+03 9 6.40722432e+03 -3.50271302e+03 -1.32466575e+04 | 6.40722432e+03 -3.50271302e+03 -1.32466575e+04 10 6.02638469e+02 3.94606425e+03 6.40309152e+03 | 6.02638469e+02 3.94606425e+03 6.40309152e+03 11 -7.14213827e+03 -2.50544069e+03 9.65345043e+03 | -7.14213827e+03 -2.50544069e+03 9.65345043e+03 12 1.32275477e+02 2.06208946e+03 -2.80988447e+03 | 1.32275477e+02 2.06208946e+03 -2.80988447e+03 13 6.40722432e+03 -3.50271302e+03 -1.32466575e+04 | 6.40722432e+03 -3.50271302e+03 -1.32466575e+04 14 6.02638469e+02 3.94606425e+03 6.40309152e+03 | 6.02638469e+02 3.94606425e+03 6.40309152e+03 15 -7.14213827e+03 -2.50544069e+03 9.65345043e+03 | -7.14213827e+03 -2.50544069e+03 9.65345043e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bh, PBC = TFT (Configuration in file "config-Bh-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12478.816909579495 2^p V(r_1,...,r_N) = 12478.816909579438 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.91514395e+03 -1.86128013e+03 -1.92578369e+03 | -5.91514395e+03 -1.86128013e+03 -1.92578369e+03 1 -3.51112913e+03 2.46150939e+03 -4.09066990e+03 | -3.51112913e+03 2.46150939e+03 -4.09066990e+03 2 4.28627216e+03 -2.43520429e+03 3.15613357e+03 | 4.28627216e+03 -2.43520429e+03 3.15613357e+03 3 5.14000092e+03 1.83497503e+03 2.86032002e+03 | 5.14000092e+03 1.83497503e+03 2.86032002e+03 4 -5.91514395e+03 -1.86128013e+03 -1.92578369e+03 | -5.91514395e+03 -1.86128013e+03 -1.92578369e+03 5 -3.51112913e+03 2.46150939e+03 -4.09066990e+03 | -3.51112913e+03 2.46150939e+03 -4.09066990e+03 6 4.28627216e+03 -2.43520429e+03 3.15613357e+03 | 4.28627216e+03 -2.43520429e+03 3.15613357e+03 7 5.14000092e+03 1.83497503e+03 2.86032002e+03 | 5.14000092e+03 1.83497503e+03 2.86032002e+03 8 -5.91514395e+03 -1.86128013e+03 -1.92578369e+03 | -5.91514395e+03 -1.86128013e+03 -1.92578369e+03 9 -3.51112913e+03 2.46150939e+03 -4.09066990e+03 | -3.51112913e+03 2.46150939e+03 -4.09066990e+03 10 4.28627216e+03 -2.43520429e+03 3.15613357e+03 | 4.28627216e+03 -2.43520429e+03 3.15613357e+03 11 5.14000092e+03 1.83497503e+03 2.86032002e+03 | 5.14000092e+03 1.83497503e+03 2.86032002e+03 12 -5.91514395e+03 -1.86128013e+03 -1.92578369e+03 | -5.91514395e+03 -1.86128013e+03 -1.92578369e+03 13 -3.51112913e+03 2.46150939e+03 -4.09066990e+03 | -3.51112913e+03 2.46150939e+03 -4.09066990e+03 14 4.28627216e+03 -2.43520429e+03 3.15613357e+03 | 4.28627216e+03 -2.43520429e+03 3.15613357e+03 15 5.14000092e+03 1.83497503e+03 2.86032002e+03 | 5.14000092e+03 1.83497503e+03 2.86032002e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bh, PBC = TFF (Configuration in file "config-Bh-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9438.125843976362 2^p V(r_1,...,r_N) = 9438.125843976364 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.20599181e+04 -2.32413426e+03 -1.55254878e+04 | -1.20599181e+04 -2.32413426e+03 -1.55254878e+04 1 -1.42818699e+03 3.75475939e+03 -3.85366648e+03 | -1.42818699e+03 3.75475939e+03 -3.85366648e+03 2 1.44706376e+04 -6.59439142e+03 1.41558556e+04 | 1.44706376e+04 -6.59439142e+03 1.41558556e+04 3 -9.82532535e+02 5.16376629e+03 5.22329873e+03 | -9.82532535e+02 5.16376629e+03 5.22329873e+03 4 -1.20599181e+04 -2.32413426e+03 -1.55254878e+04 | -1.20599181e+04 -2.32413426e+03 -1.55254878e+04 5 -1.42818699e+03 3.75475939e+03 -3.85366648e+03 | -1.42818699e+03 3.75475939e+03 -3.85366648e+03 6 1.44706376e+04 -6.59439142e+03 1.41558556e+04 | 1.44706376e+04 -6.59439142e+03 1.41558556e+04 7 -9.82532535e+02 5.16376629e+03 5.22329873e+03 | -9.82532535e+02 5.16376629e+03 5.22329873e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bh, PBC = FTT (Configuration in file "config-Bh-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14156.91133009899 2^p V(r_1,...,r_N) = 14156.911330098967 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.64703482e+03 -5.60210178e+03 8.37372633e+03 | -3.64703482e+03 -5.60210178e+03 8.37372633e+03 1 3.01100620e+03 -1.95394598e+03 2.14915946e+03 | 3.01100620e+03 -1.95394598e+03 2.14915946e+03 2 4.62875357e+03 1.67022102e+03 -3.35918682e+03 | 4.62875357e+03 1.67022102e+03 -3.35918682e+03 3 -3.99272495e+03 5.88582674e+03 -7.16369897e+03 | -3.99272495e+03 5.88582674e+03 -7.16369897e+03 4 -3.64703482e+03 -5.60210178e+03 8.37372633e+03 | -3.64703482e+03 -5.60210178e+03 8.37372633e+03 5 3.01100620e+03 -1.95394598e+03 2.14915946e+03 | 3.01100620e+03 -1.95394598e+03 2.14915946e+03 6 4.62875357e+03 1.67022102e+03 -3.35918682e+03 | 4.62875357e+03 1.67022102e+03 -3.35918682e+03 7 -3.99272495e+03 5.88582674e+03 -7.16369897e+03 | -3.99272495e+03 5.88582674e+03 -7.16369897e+03 8 -3.64703482e+03 -5.60210178e+03 8.37372633e+03 | -3.64703482e+03 -5.60210178e+03 8.37372633e+03 9 3.01100620e+03 -1.95394598e+03 2.14915946e+03 | 3.01100620e+03 -1.95394598e+03 2.14915946e+03 10 4.62875357e+03 1.67022102e+03 -3.35918682e+03 | 4.62875357e+03 1.67022102e+03 -3.35918682e+03 11 -3.99272495e+03 5.88582674e+03 -7.16369897e+03 | -3.99272495e+03 5.88582674e+03 -7.16369897e+03 12 -3.64703482e+03 -5.60210178e+03 8.37372633e+03 | -3.64703482e+03 -5.60210178e+03 8.37372633e+03 13 3.01100620e+03 -1.95394598e+03 2.14915946e+03 | 3.01100620e+03 -1.95394598e+03 2.14915946e+03 14 4.62875357e+03 1.67022102e+03 -3.35918682e+03 | 4.62875357e+03 1.67022102e+03 -3.35918682e+03 15 -3.99272495e+03 5.88582674e+03 -7.16369897e+03 | -3.99272495e+03 5.88582674e+03 -7.16369897e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bh, PBC = FTF (Configuration in file "config-Bh-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1695.5478393334993 2^p V(r_1,...,r_N) = 1695.5478393335 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.27720573e+03 1.74960163e+02 -8.77603493e+02 | -1.27720573e+03 1.74960163e+02 -8.77603493e+02 1 1.37881683e+03 -4.05580539e+02 -1.57911926e+03 | 1.37881683e+03 -4.05580539e+02 -1.57911926e+03 2 1.49072707e+03 6.30543170e+02 1.22823306e+03 | 1.49072707e+03 6.30543170e+02 1.22823306e+03 3 -1.59233817e+03 -3.99922794e+02 1.22848969e+03 | -1.59233817e+03 -3.99922794e+02 1.22848969e+03 4 -1.27720573e+03 1.74960163e+02 -8.77603493e+02 | -1.27720573e+03 1.74960163e+02 -8.77603493e+02 5 1.37881683e+03 -4.05580539e+02 -1.57911926e+03 | 1.37881683e+03 -4.05580539e+02 -1.57911926e+03 6 1.49072707e+03 6.30543170e+02 1.22823306e+03 | 1.49072707e+03 6.30543170e+02 1.22823306e+03 7 -1.59233817e+03 -3.99922794e+02 1.22848969e+03 | -1.59233817e+03 -3.99922794e+02 1.22848969e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bh, PBC = FFT (Configuration in file "config-Bh-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7693.1459354222925 2^p V(r_1,...,r_N) = 7693.145935422288 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.57377052e+03 -3.35423948e+03 -2.70190835e+03 | -1.57377052e+03 -3.35423948e+03 -2.70190835e+03 1 9.67904034e+03 4.55299361e+03 -1.09321003e+04 | 9.67904034e+03 4.55299361e+03 -1.09321003e+04 2 5.64257057e+03 -6.00301753e+03 2.66880985e+03 | 5.64257057e+03 -6.00301753e+03 2.66880985e+03 3 -1.37478404e+04 4.80426340e+03 1.09651988e+04 | -1.37478404e+04 4.80426340e+03 1.09651988e+04 4 -1.57377052e+03 -3.35423948e+03 -2.70190835e+03 | -1.57377052e+03 -3.35423948e+03 -2.70190835e+03 5 9.67904034e+03 4.55299361e+03 -1.09321003e+04 | 9.67904034e+03 4.55299361e+03 -1.09321003e+04 6 5.64257057e+03 -6.00301753e+03 2.66880985e+03 | 5.64257057e+03 -6.00301753e+03 2.66880985e+03 7 -1.37478404e+04 4.80426340e+03 1.09651988e+04 | -1.37478404e+04 4.80426340e+03 1.09651988e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bi, PBC = TTT (Configuration in file "config-Bi-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 54584.873477893685 2^p V(r_1,...,r_N) = 54584.873477893525 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.34952235e+03 -6.09004858e+02 1.90023974e+03 | 4.34952235e+03 -6.09004858e+02 1.90023974e+03 1 -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 | -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 2 -1.20660938e+04 1.68740895e+04 6.99241277e+03 | -1.20660938e+04 1.68740895e+04 6.99241277e+03 3 1.21434376e+04 -8.54848649e+03 4.08738761e+03 | 1.21434376e+04 -8.54848649e+03 4.08738761e+03 4 4.34952235e+03 -6.09004858e+02 1.90023974e+03 | 4.34952235e+03 -6.09004858e+02 1.90023974e+03 5 -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 | -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 6 -1.20660938e+04 1.68740895e+04 6.99241277e+03 | -1.20660938e+04 1.68740895e+04 6.99241277e+03 7 1.21434376e+04 -8.54848649e+03 4.08738761e+03 | 1.21434376e+04 -8.54848649e+03 4.08738761e+03 8 4.34952235e+03 -6.09004858e+02 1.90023974e+03 | 4.34952235e+03 -6.09004858e+02 1.90023974e+03 9 -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 | -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 10 -1.20660938e+04 1.68740895e+04 6.99241277e+03 | -1.20660938e+04 1.68740895e+04 6.99241277e+03 11 1.21434376e+04 -8.54848649e+03 4.08738761e+03 | 1.21434376e+04 -8.54848649e+03 4.08738761e+03 12 4.34952235e+03 -6.09004858e+02 1.90023974e+03 | 4.34952235e+03 -6.09004858e+02 1.90023974e+03 13 -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 | -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 14 -1.20660938e+04 1.68740895e+04 6.99241277e+03 | -1.20660938e+04 1.68740895e+04 6.99241277e+03 15 1.21434376e+04 -8.54848649e+03 4.08738761e+03 | 1.21434376e+04 -8.54848649e+03 4.08738761e+03 16 4.34952235e+03 -6.09004858e+02 1.90023974e+03 | 4.34952235e+03 -6.09004858e+02 1.90023974e+03 17 -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 | -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 18 -1.20660938e+04 1.68740895e+04 6.99241277e+03 | -1.20660938e+04 1.68740895e+04 6.99241277e+03 19 1.21434376e+04 -8.54848649e+03 4.08738761e+03 | 1.21434376e+04 -8.54848649e+03 4.08738761e+03 20 4.34952235e+03 -6.09004858e+02 1.90023974e+03 | 4.34952235e+03 -6.09004858e+02 1.90023974e+03 21 -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 | -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 22 -1.20660938e+04 1.68740895e+04 6.99241277e+03 | -1.20660938e+04 1.68740895e+04 6.99241277e+03 23 1.21434376e+04 -8.54848649e+03 4.08738761e+03 | 1.21434376e+04 -8.54848649e+03 4.08738761e+03 24 4.34952235e+03 -6.09004858e+02 1.90023974e+03 | 4.34952235e+03 -6.09004858e+02 1.90023974e+03 25 -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 | -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 26 -1.20660938e+04 1.68740895e+04 6.99241277e+03 | -1.20660938e+04 1.68740895e+04 6.99241277e+03 27 1.21434376e+04 -8.54848649e+03 4.08738761e+03 | 1.21434376e+04 -8.54848649e+03 4.08738761e+03 28 4.34952235e+03 -6.09004858e+02 1.90023974e+03 | 4.34952235e+03 -6.09004858e+02 1.90023974e+03 29 -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 | -4.42686616e+03 -7.71659819e+03 -1.29800401e+04 30 -1.20660938e+04 1.68740895e+04 6.99241277e+03 | -1.20660938e+04 1.68740895e+04 6.99241277e+03 31 1.21434376e+04 -8.54848649e+03 4.08738761e+03 | 1.21434376e+04 -8.54848649e+03 4.08738761e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bi, PBC = TTF (Configuration in file "config-Bi-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 29582.04270371613 2^p V(r_1,...,r_N) = 29582.04270371639 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.37185578e+03 -1.09222736e+04 -8.93975913e+03 | 9.37185578e+03 -1.09222736e+04 -8.93975913e+03 1 -1.98886192e+04 8.12115723e+03 -1.86232394e+04 | -1.98886192e+04 8.12115723e+03 -1.86232394e+04 2 -4.06981813e+03 -2.19402114e+03 6.96612258e+03 | -4.06981813e+03 -2.19402114e+03 6.96612258e+03 3 1.45865815e+04 4.99513754e+03 2.05968760e+04 | 1.45865815e+04 4.99513754e+03 2.05968760e+04 4 9.37185578e+03 -1.09222736e+04 -8.93975913e+03 | 9.37185578e+03 -1.09222736e+04 -8.93975913e+03 5 -1.98886192e+04 8.12115723e+03 -1.86232394e+04 | -1.98886192e+04 8.12115723e+03 -1.86232394e+04 6 -4.06981813e+03 -2.19402114e+03 6.96612258e+03 | -4.06981813e+03 -2.19402114e+03 6.96612258e+03 7 1.45865815e+04 4.99513754e+03 2.05968760e+04 | 1.45865815e+04 4.99513754e+03 2.05968760e+04 8 9.37185578e+03 -1.09222736e+04 -8.93975913e+03 | 9.37185578e+03 -1.09222736e+04 -8.93975913e+03 9 -1.98886192e+04 8.12115723e+03 -1.86232394e+04 | -1.98886192e+04 8.12115723e+03 -1.86232394e+04 10 -4.06981813e+03 -2.19402114e+03 6.96612258e+03 | -4.06981813e+03 -2.19402114e+03 6.96612258e+03 11 1.45865815e+04 4.99513754e+03 2.05968760e+04 | 1.45865815e+04 4.99513754e+03 2.05968760e+04 12 9.37185578e+03 -1.09222736e+04 -8.93975913e+03 | 9.37185578e+03 -1.09222736e+04 -8.93975913e+03 13 -1.98886192e+04 8.12115723e+03 -1.86232394e+04 | -1.98886192e+04 8.12115723e+03 -1.86232394e+04 14 -4.06981813e+03 -2.19402114e+03 6.96612258e+03 | -4.06981813e+03 -2.19402114e+03 6.96612258e+03 15 1.45865815e+04 4.99513754e+03 2.05968760e+04 | 1.45865815e+04 4.99513754e+03 2.05968760e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bi, PBC = TFT (Configuration in file "config-Bi-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 24386.309158454853 2^p V(r_1,...,r_N) = 24386.309158455075 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.73779232e+03 -8.10039853e+03 1.80653016e+03 | -5.73779232e+03 -8.10039853e+03 1.80653016e+03 1 8.91022015e+03 9.44215377e+03 -5.51176763e+03 | 8.91022015e+03 9.44215377e+03 -5.51176763e+03 2 8.97764907e+03 -1.32333392e+04 2.29629993e+03 | 8.97764907e+03 -1.32333392e+04 2.29629993e+03 3 -1.21500769e+04 1.18915840e+04 1.40893755e+03 | -1.21500769e+04 1.18915840e+04 1.40893755e+03 4 -5.73779232e+03 -8.10039853e+03 1.80653016e+03 | -5.73779232e+03 -8.10039853e+03 1.80653016e+03 5 8.91022015e+03 9.44215377e+03 -5.51176763e+03 | 8.91022015e+03 9.44215377e+03 -5.51176763e+03 6 8.97764907e+03 -1.32333392e+04 2.29629993e+03 | 8.97764907e+03 -1.32333392e+04 2.29629993e+03 7 -1.21500769e+04 1.18915840e+04 1.40893755e+03 | -1.21500769e+04 1.18915840e+04 1.40893755e+03 8 -5.73779232e+03 -8.10039853e+03 1.80653016e+03 | -5.73779232e+03 -8.10039853e+03 1.80653016e+03 9 8.91022015e+03 9.44215377e+03 -5.51176763e+03 | 8.91022015e+03 9.44215377e+03 -5.51176763e+03 10 8.97764907e+03 -1.32333392e+04 2.29629993e+03 | 8.97764907e+03 -1.32333392e+04 2.29629993e+03 11 -1.21500769e+04 1.18915840e+04 1.40893755e+03 | -1.21500769e+04 1.18915840e+04 1.40893755e+03 12 -5.73779232e+03 -8.10039853e+03 1.80653016e+03 | -5.73779232e+03 -8.10039853e+03 1.80653016e+03 13 8.91022015e+03 9.44215377e+03 -5.51176763e+03 | 8.91022015e+03 9.44215377e+03 -5.51176763e+03 14 8.97764907e+03 -1.32333392e+04 2.29629993e+03 | 8.97764907e+03 -1.32333392e+04 2.29629993e+03 15 -1.21500769e+04 1.18915840e+04 1.40893755e+03 | -1.21500769e+04 1.18915840e+04 1.40893755e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bi, PBC = TFF (Configuration in file "config-Bi-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7103.384874529882 2^p V(r_1,...,r_N) = 7103.384874529878 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.35959417e+03 -4.38283717e+03 -4.35376735e+03 | -5.35959417e+03 -4.38283717e+03 -4.35376735e+03 1 4.69818882e+03 6.40357916e+03 -3.90157824e+03 | 4.69818882e+03 6.40357916e+03 -3.90157824e+03 2 7.27830878e+03 -8.88932474e+03 4.52212577e+03 | 7.27830878e+03 -8.88932474e+03 4.52212577e+03 3 -6.61690343e+03 6.86858275e+03 3.73321982e+03 | -6.61690343e+03 6.86858275e+03 3.73321982e+03 4 -5.35959417e+03 -4.38283717e+03 -4.35376735e+03 | -5.35959417e+03 -4.38283717e+03 -4.35376735e+03 5 4.69818882e+03 6.40357916e+03 -3.90157824e+03 | 4.69818882e+03 6.40357916e+03 -3.90157824e+03 6 7.27830878e+03 -8.88932474e+03 4.52212577e+03 | 7.27830878e+03 -8.88932474e+03 4.52212577e+03 7 -6.61690343e+03 6.86858275e+03 3.73321982e+03 | -6.61690343e+03 6.86858275e+03 3.73321982e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bi, PBC = FTT (Configuration in file "config-Bi-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10544.152472643318 2^p V(r_1,...,r_N) = 10544.152472643418 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.23409811e+03 3.36960731e+03 1.88700755e+03 | -5.23409811e+03 3.36960731e+03 1.88700755e+03 1 5.29090366e+03 -6.21624614e+03 4.20688446e+03 | 5.29090366e+03 -6.21624614e+03 4.20688446e+03 2 2.01369709e+03 3.09005028e+03 -3.90229848e+03 | 2.01369709e+03 3.09005028e+03 -3.90229848e+03 3 -2.07050264e+03 -2.43411454e+02 -2.19159353e+03 | -2.07050264e+03 -2.43411454e+02 -2.19159353e+03 4 -5.23409811e+03 3.36960731e+03 1.88700755e+03 | -5.23409811e+03 3.36960731e+03 1.88700755e+03 5 5.29090366e+03 -6.21624614e+03 4.20688446e+03 | 5.29090366e+03 -6.21624614e+03 4.20688446e+03 6 2.01369709e+03 3.09005028e+03 -3.90229848e+03 | 2.01369709e+03 3.09005028e+03 -3.90229848e+03 7 -2.07050264e+03 -2.43411454e+02 -2.19159353e+03 | -2.07050264e+03 -2.43411454e+02 -2.19159353e+03 8 -5.23409811e+03 3.36960731e+03 1.88700755e+03 | -5.23409811e+03 3.36960731e+03 1.88700755e+03 9 5.29090366e+03 -6.21624614e+03 4.20688446e+03 | 5.29090366e+03 -6.21624614e+03 4.20688446e+03 10 2.01369709e+03 3.09005028e+03 -3.90229848e+03 | 2.01369709e+03 3.09005028e+03 -3.90229848e+03 11 -2.07050264e+03 -2.43411454e+02 -2.19159353e+03 | -2.07050264e+03 -2.43411454e+02 -2.19159353e+03 12 -5.23409811e+03 3.36960731e+03 1.88700755e+03 | -5.23409811e+03 3.36960731e+03 1.88700755e+03 13 5.29090366e+03 -6.21624614e+03 4.20688446e+03 | 5.29090366e+03 -6.21624614e+03 4.20688446e+03 14 2.01369709e+03 3.09005028e+03 -3.90229848e+03 | 2.01369709e+03 3.09005028e+03 -3.90229848e+03 15 -2.07050264e+03 -2.43411454e+02 -2.19159353e+03 | -2.07050264e+03 -2.43411454e+02 -2.19159353e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bi, PBC = FTF (Configuration in file "config-Bi-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4320.090541010964 2^p V(r_1,...,r_N) = 4320.090541010967 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.81592063e+03 -3.39834702e+03 -1.20893940e+03 | -4.81592063e+03 -3.39834702e+03 -1.20893940e+03 1 5.61416000e+03 3.70426534e+03 -1.90939580e+03 | 5.61416000e+03 3.70426534e+03 -1.90939580e+03 2 2.80836831e+03 6.39040962e+02 1.15000855e+03 | 2.80836831e+03 6.39040962e+02 1.15000855e+03 3 -3.60660767e+03 -9.44959283e+02 1.96832664e+03 | -3.60660767e+03 -9.44959283e+02 1.96832664e+03 4 -4.81592063e+03 -3.39834702e+03 -1.20893940e+03 | -4.81592063e+03 -3.39834702e+03 -1.20893940e+03 5 5.61416000e+03 3.70426534e+03 -1.90939580e+03 | 5.61416000e+03 3.70426534e+03 -1.90939580e+03 6 2.80836831e+03 6.39040962e+02 1.15000855e+03 | 2.80836831e+03 6.39040962e+02 1.15000855e+03 7 -3.60660767e+03 -9.44959283e+02 1.96832664e+03 | -3.60660767e+03 -9.44959283e+02 1.96832664e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bi, PBC = FFT (Configuration in file "config-Bi-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2662.4195838527194 2^p V(r_1,...,r_N) = 2662.4195838527216 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.45403483e+03 -2.28264616e+03 -1.35552641e+03 | -2.45403483e+03 -2.28264616e+03 -1.35552641e+03 1 1.90975297e+03 3.79028675e+03 -2.14011193e+03 | 1.90975297e+03 3.79028675e+03 -2.14011193e+03 2 1.01480538e+03 -2.86404465e+03 2.65456923e+03 | 1.01480538e+03 -2.86404465e+03 2.65456923e+03 3 -4.70523522e+02 1.35640406e+03 8.41069109e+02 | -4.70523522e+02 1.35640406e+03 8.41069109e+02 4 -2.45403483e+03 -2.28264616e+03 -1.35552641e+03 | -2.45403483e+03 -2.28264616e+03 -1.35552641e+03 5 1.90975297e+03 3.79028675e+03 -2.14011193e+03 | 1.90975297e+03 3.79028675e+03 -2.14011193e+03 6 1.01480538e+03 -2.86404465e+03 2.65456923e+03 | 1.01480538e+03 -2.86404465e+03 2.65456923e+03 7 -4.70523522e+02 1.35640406e+03 8.41069109e+02 | -4.70523522e+02 1.35640406e+03 8.41069109e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bk, PBC = TTT (Configuration in file "config-Bk-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 98817.35101566336 2^p V(r_1,...,r_N) = 98817.35101567004 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.71953676e+04 4.88728633e+03 -1.84315024e+04 | 1.71953676e+04 4.88728633e+03 -1.84315024e+04 1 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 | 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 2 -9.85874928e+03 6.25217911e+03 2.00682666e+04 | -9.85874928e+03 6.25217911e+03 2.00682666e+04 3 -1.36390671e+04 -3.93313032e+03 4.32936004e+03 | -1.36390671e+04 -3.93313032e+03 4.32936004e+03 4 1.71953676e+04 4.88728633e+03 -1.84315024e+04 | 1.71953676e+04 4.88728633e+03 -1.84315024e+04 5 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 | 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 6 -9.85874928e+03 6.25217911e+03 2.00682666e+04 | -9.85874928e+03 6.25217911e+03 2.00682666e+04 7 -1.36390671e+04 -3.93313032e+03 4.32936004e+03 | -1.36390671e+04 -3.93313032e+03 4.32936004e+03 8 1.71953676e+04 4.88728633e+03 -1.84315024e+04 | 1.71953676e+04 4.88728633e+03 -1.84315024e+04 9 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 | 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 10 -9.85874928e+03 6.25217911e+03 2.00682666e+04 | -9.85874928e+03 6.25217911e+03 2.00682666e+04 11 -1.36390671e+04 -3.93313032e+03 4.32936004e+03 | -1.36390671e+04 -3.93313032e+03 4.32936004e+03 12 1.71953676e+04 4.88728633e+03 -1.84315024e+04 | 1.71953676e+04 4.88728633e+03 -1.84315024e+04 13 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 | 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 14 -9.85874928e+03 6.25217911e+03 2.00682666e+04 | -9.85874928e+03 6.25217911e+03 2.00682666e+04 15 -1.36390671e+04 -3.93313032e+03 4.32936004e+03 | -1.36390671e+04 -3.93313032e+03 4.32936004e+03 16 1.71953676e+04 4.88728633e+03 -1.84315024e+04 | 1.71953676e+04 4.88728633e+03 -1.84315024e+04 17 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 | 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 18 -9.85874928e+03 6.25217911e+03 2.00682666e+04 | -9.85874928e+03 6.25217911e+03 2.00682666e+04 19 -1.36390671e+04 -3.93313032e+03 4.32936004e+03 | -1.36390671e+04 -3.93313032e+03 4.32936004e+03 20 1.71953676e+04 4.88728633e+03 -1.84315024e+04 | 1.71953676e+04 4.88728633e+03 -1.84315024e+04 21 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 | 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 22 -9.85874928e+03 6.25217911e+03 2.00682666e+04 | -9.85874928e+03 6.25217911e+03 2.00682666e+04 23 -1.36390671e+04 -3.93313032e+03 4.32936004e+03 | -1.36390671e+04 -3.93313032e+03 4.32936004e+03 24 1.71953676e+04 4.88728633e+03 -1.84315024e+04 | 1.71953676e+04 4.88728633e+03 -1.84315024e+04 25 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 | 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 26 -9.85874928e+03 6.25217911e+03 2.00682666e+04 | -9.85874928e+03 6.25217911e+03 2.00682666e+04 27 -1.36390671e+04 -3.93313032e+03 4.32936004e+03 | -1.36390671e+04 -3.93313032e+03 4.32936004e+03 28 1.71953676e+04 4.88728633e+03 -1.84315024e+04 | 1.71953676e+04 4.88728633e+03 -1.84315024e+04 29 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 | 6.30244885e+03 -7.20633512e+03 -5.96612417e+03 30 -9.85874928e+03 6.25217911e+03 2.00682666e+04 | -9.85874928e+03 6.25217911e+03 2.00682666e+04 31 -1.36390671e+04 -3.93313032e+03 4.32936004e+03 | -1.36390671e+04 -3.93313032e+03 4.32936004e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bk, PBC = TTF (Configuration in file "config-Bk-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 25730.78211381306 2^p V(r_1,...,r_N) = 25730.782113813413 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.69181222e+03 -3.06153520e+03 -7.41427164e+03 | -7.69181222e+03 -3.06153520e+03 -7.41427164e+03 1 8.72082273e+03 2.73450332e+03 -7.35344570e+03 | 8.72082273e+03 2.73450332e+03 -7.35344570e+03 2 5.12217732e+03 -3.24766861e+03 6.40203597e+03 | 5.12217732e+03 -3.24766861e+03 6.40203597e+03 3 -6.15118783e+03 3.57470049e+03 8.36568137e+03 | -6.15118783e+03 3.57470049e+03 8.36568137e+03 4 -7.69181222e+03 -3.06153520e+03 -7.41427164e+03 | -7.69181222e+03 -3.06153520e+03 -7.41427164e+03 5 8.72082273e+03 2.73450332e+03 -7.35344570e+03 | 8.72082273e+03 2.73450332e+03 -7.35344570e+03 6 5.12217732e+03 -3.24766861e+03 6.40203597e+03 | 5.12217732e+03 -3.24766861e+03 6.40203597e+03 7 -6.15118783e+03 3.57470049e+03 8.36568137e+03 | -6.15118783e+03 3.57470049e+03 8.36568137e+03 8 -7.69181222e+03 -3.06153520e+03 -7.41427164e+03 | -7.69181222e+03 -3.06153520e+03 -7.41427164e+03 9 8.72082273e+03 2.73450332e+03 -7.35344570e+03 | 8.72082273e+03 2.73450332e+03 -7.35344570e+03 10 5.12217732e+03 -3.24766861e+03 6.40203597e+03 | 5.12217732e+03 -3.24766861e+03 6.40203597e+03 11 -6.15118783e+03 3.57470049e+03 8.36568137e+03 | -6.15118783e+03 3.57470049e+03 8.36568137e+03 12 -7.69181222e+03 -3.06153520e+03 -7.41427164e+03 | -7.69181222e+03 -3.06153520e+03 -7.41427164e+03 13 8.72082273e+03 2.73450332e+03 -7.35344570e+03 | 8.72082273e+03 2.73450332e+03 -7.35344570e+03 14 5.12217732e+03 -3.24766861e+03 6.40203597e+03 | 5.12217732e+03 -3.24766861e+03 6.40203597e+03 15 -6.15118783e+03 3.57470049e+03 8.36568137e+03 | -6.15118783e+03 3.57470049e+03 8.36568137e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bk, PBC = TFT (Configuration in file "config-Bk-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 29085.666853278897 2^p V(r_1,...,r_N) = 29085.666853279214 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.44343867e+04 -8.52611780e+03 8.19947151e+03 | -1.44343867e+04 -8.52611780e+03 8.19947151e+03 1 6.84623974e+03 1.11839691e+04 1.99074908e+03 | 6.84623974e+03 1.11839691e+04 1.99074908e+03 2 1.01819252e+04 -7.90480237e+03 -1.23408970e+04 | 1.01819252e+04 -7.90480237e+03 -1.23408970e+04 3 -2.59377824e+03 5.24695104e+03 2.15067637e+03 | -2.59377824e+03 5.24695104e+03 2.15067637e+03 4 -1.44343867e+04 -8.52611780e+03 8.19947151e+03 | -1.44343867e+04 -8.52611780e+03 8.19947151e+03 5 6.84623974e+03 1.11839691e+04 1.99074908e+03 | 6.84623974e+03 1.11839691e+04 1.99074908e+03 6 1.01819252e+04 -7.90480237e+03 -1.23408970e+04 | 1.01819252e+04 -7.90480237e+03 -1.23408970e+04 7 -2.59377824e+03 5.24695104e+03 2.15067637e+03 | -2.59377824e+03 5.24695104e+03 2.15067637e+03 8 -1.44343867e+04 -8.52611780e+03 8.19947151e+03 | -1.44343867e+04 -8.52611780e+03 8.19947151e+03 9 6.84623974e+03 1.11839691e+04 1.99074908e+03 | 6.84623974e+03 1.11839691e+04 1.99074908e+03 10 1.01819252e+04 -7.90480237e+03 -1.23408970e+04 | 1.01819252e+04 -7.90480237e+03 -1.23408970e+04 11 -2.59377824e+03 5.24695104e+03 2.15067637e+03 | -2.59377824e+03 5.24695104e+03 2.15067637e+03 12 -1.44343867e+04 -8.52611780e+03 8.19947151e+03 | -1.44343867e+04 -8.52611780e+03 8.19947151e+03 13 6.84623974e+03 1.11839691e+04 1.99074908e+03 | 6.84623974e+03 1.11839691e+04 1.99074908e+03 14 1.01819252e+04 -7.90480237e+03 -1.23408970e+04 | 1.01819252e+04 -7.90480237e+03 -1.23408970e+04 15 -2.59377824e+03 5.24695104e+03 2.15067637e+03 | -2.59377824e+03 5.24695104e+03 2.15067637e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bk, PBC = TFF (Configuration in file "config-Bk-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 30738.047427938895 2^p V(r_1,...,r_N) = 30738.047427938887 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.44037044e+04 -3.26702369e+04 -2.47752650e+04 | -1.44037044e+04 -3.26702369e+04 -2.47752650e+04 1 3.55588376e+04 2.00592870e+04 -3.47816910e+04 | 3.55588376e+04 2.00592870e+04 -3.47816910e+04 2 1.18245764e+04 -8.05949070e+03 1.07029049e+04 | 1.18245764e+04 -8.05949070e+03 1.07029049e+04 3 -3.29797096e+04 2.06704406e+04 4.88540511e+04 | -3.29797096e+04 2.06704406e+04 4.88540511e+04 4 -1.44037044e+04 -3.26702369e+04 -2.47752650e+04 | -1.44037044e+04 -3.26702369e+04 -2.47752650e+04 5 3.55588376e+04 2.00592870e+04 -3.47816910e+04 | 3.55588376e+04 2.00592870e+04 -3.47816910e+04 6 1.18245764e+04 -8.05949070e+03 1.07029049e+04 | 1.18245764e+04 -8.05949070e+03 1.07029049e+04 7 -3.29797096e+04 2.06704406e+04 4.88540511e+04 | -3.29797096e+04 2.06704406e+04 4.88540511e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bk, PBC = FTT (Configuration in file "config-Bk-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 60879.860381531085 2^p V(r_1,...,r_N) = 60879.86038153101 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.05899096e+04 -2.47807013e+04 4.83191305e+03 | -4.05899096e+04 -2.47807013e+04 4.83191305e+03 1 3.82607036e+04 2.79334343e+04 -3.93340317e+03 | 3.82607036e+04 2.79334343e+04 -3.93340317e+03 2 1.91692724e+04 1.47598266e+03 -1.21135124e+04 | 1.91692724e+04 1.47598266e+03 -1.21135124e+04 3 -1.68400664e+04 -4.62871572e+03 1.12150025e+04 | -1.68400664e+04 -4.62871572e+03 1.12150025e+04 4 -4.05899096e+04 -2.47807013e+04 4.83191305e+03 | -4.05899096e+04 -2.47807013e+04 4.83191305e+03 5 3.82607036e+04 2.79334343e+04 -3.93340317e+03 | 3.82607036e+04 2.79334343e+04 -3.93340317e+03 6 1.91692724e+04 1.47598266e+03 -1.21135124e+04 | 1.91692724e+04 1.47598266e+03 -1.21135124e+04 7 -1.68400664e+04 -4.62871572e+03 1.12150025e+04 | -1.68400664e+04 -4.62871572e+03 1.12150025e+04 8 -4.05899096e+04 -2.47807013e+04 4.83191305e+03 | -4.05899096e+04 -2.47807013e+04 4.83191305e+03 9 3.82607036e+04 2.79334343e+04 -3.93340317e+03 | 3.82607036e+04 2.79334343e+04 -3.93340317e+03 10 1.91692724e+04 1.47598266e+03 -1.21135124e+04 | 1.91692724e+04 1.47598266e+03 -1.21135124e+04 11 -1.68400664e+04 -4.62871572e+03 1.12150025e+04 | -1.68400664e+04 -4.62871572e+03 1.12150025e+04 12 -4.05899096e+04 -2.47807013e+04 4.83191305e+03 | -4.05899096e+04 -2.47807013e+04 4.83191305e+03 13 3.82607036e+04 2.79334343e+04 -3.93340317e+03 | 3.82607036e+04 2.79334343e+04 -3.93340317e+03 14 1.91692724e+04 1.47598266e+03 -1.21135124e+04 | 1.91692724e+04 1.47598266e+03 -1.21135124e+04 15 -1.68400664e+04 -4.62871572e+03 1.12150025e+04 | -1.68400664e+04 -4.62871572e+03 1.12150025e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bk, PBC = FTF (Configuration in file "config-Bk-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16529.75406432981 2^p V(r_1,...,r_N) = 16529.754064329813 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.40645437e+04 -3.40648857e+03 -1.15448214e+04 | -1.40645437e+04 -3.40648857e+03 -1.15448214e+04 1 6.84037638e+03 1.48532408e+04 -1.69892329e+04 | 6.84037638e+03 1.48532408e+04 -1.69892329e+04 2 1.46043644e+04 -1.59396083e+04 2.42997394e+04 | 1.46043644e+04 -1.59396083e+04 2.42997394e+04 3 -7.38019712e+03 4.49285610e+03 4.23431494e+03 | -7.38019712e+03 4.49285610e+03 4.23431494e+03 4 -1.40645437e+04 -3.40648857e+03 -1.15448214e+04 | -1.40645437e+04 -3.40648857e+03 -1.15448214e+04 5 6.84037638e+03 1.48532408e+04 -1.69892329e+04 | 6.84037638e+03 1.48532408e+04 -1.69892329e+04 6 1.46043644e+04 -1.59396083e+04 2.42997394e+04 | 1.46043644e+04 -1.59396083e+04 2.42997394e+04 7 -7.38019712e+03 4.49285610e+03 4.23431494e+03 | -7.38019712e+03 4.49285610e+03 4.23431494e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Bk, PBC = FFT (Configuration in file "config-Bk-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 60067.75383996095 2^p V(r_1,...,r_N) = 60067.75383996091 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.89329487e+03 -1.11909224e+05 8.16585699e+04 | -4.89329487e+03 -1.11909224e+05 8.16585699e+04 1 3.38326380e+04 3.31946929e+04 6.90054395e+03 | 3.38326380e+04 3.31946929e+04 6.90054395e+03 2 1.91903958e+04 -1.92478655e+04 9.86295504e+03 | 1.91903958e+04 -1.92478655e+04 9.86295504e+03 3 -4.81297390e+04 9.79623969e+04 -9.84220689e+04 | -4.81297390e+04 9.79623969e+04 -9.84220689e+04 4 -4.89329487e+03 -1.11909224e+05 8.16585699e+04 | -4.89329487e+03 -1.11909224e+05 8.16585699e+04 5 3.38326380e+04 3.31946929e+04 6.90054395e+03 | 3.38326380e+04 3.31946929e+04 6.90054395e+03 6 1.91903958e+04 -1.92478655e+04 9.86295504e+03 | 1.91903958e+04 -1.92478655e+04 9.86295504e+03 7 -4.81297390e+04 9.79623969e+04 -9.84220689e+04 | -4.81297390e+04 9.79623969e+04 -9.84220689e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = TTT (Configuration in file "config-Br-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2132.747501990952 2^p V(r_1,...,r_N) = 2132.74750199104 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 | -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 1 5.28149766e+02 7.12706350e+02 4.63664932e+02 | 5.28149766e+02 7.12706350e+02 4.63664932e+02 2 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 | 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 3 -4.59493219e+02 5.88818525e+02 1.28159995e+02 | -4.59493219e+02 5.88818525e+02 1.28159995e+02 4 -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 | -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 5 5.28149766e+02 7.12706350e+02 4.63664932e+02 | 5.28149766e+02 7.12706350e+02 4.63664932e+02 6 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 | 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 7 -4.59493219e+02 5.88818525e+02 1.28159995e+02 | -4.59493219e+02 5.88818525e+02 1.28159995e+02 8 -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 | -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 9 5.28149766e+02 7.12706350e+02 4.63664932e+02 | 5.28149766e+02 7.12706350e+02 4.63664932e+02 10 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 | 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 11 -4.59493219e+02 5.88818525e+02 1.28159995e+02 | -4.59493219e+02 5.88818525e+02 1.28159995e+02 12 -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 | -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 13 5.28149766e+02 7.12706350e+02 4.63664932e+02 | 5.28149766e+02 7.12706350e+02 4.63664932e+02 14 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 | 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 15 -4.59493219e+02 5.88818525e+02 1.28159995e+02 | -4.59493219e+02 5.88818525e+02 1.28159995e+02 16 -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 | -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 17 5.28149766e+02 7.12706350e+02 4.63664932e+02 | 5.28149766e+02 7.12706350e+02 4.63664932e+02 18 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 | 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 19 -4.59493219e+02 5.88818525e+02 1.28159995e+02 | -4.59493219e+02 5.88818525e+02 1.28159995e+02 20 -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 | -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 21 5.28149766e+02 7.12706350e+02 4.63664932e+02 | 5.28149766e+02 7.12706350e+02 4.63664932e+02 22 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 | 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 23 -4.59493219e+02 5.88818525e+02 1.28159995e+02 | -4.59493219e+02 5.88818525e+02 1.28159995e+02 24 -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 | -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 25 5.28149766e+02 7.12706350e+02 4.63664932e+02 | 5.28149766e+02 7.12706350e+02 4.63664932e+02 26 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 | 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 27 -4.59493219e+02 5.88818525e+02 1.28159995e+02 | -4.59493219e+02 5.88818525e+02 1.28159995e+02 28 -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 | -6.03607950e+02 -6.92265603e+02 -4.99344425e+02 29 5.28149766e+02 7.12706350e+02 4.63664932e+02 | 5.28149766e+02 7.12706350e+02 4.63664932e+02 30 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 | 5.34951403e+02 -6.09259271e+02 -9.24805015e+01 31 -4.59493219e+02 5.88818525e+02 1.28159995e+02 | -4.59493219e+02 5.88818525e+02 1.28159995e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = TTF (Configuration in file "config-Br-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1282.3268953068307 2^p V(r_1,...,r_N) = 1282.3268953068318 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.56313335e+02 1.32981147e+03 -1.42032574e+03 | -2.56313335e+02 1.32981147e+03 -1.42032574e+03 1 1.81135278e+02 -8.36793972e+01 -2.40784923e+02 | 1.81135278e+02 -8.36793972e+01 -2.40784923e+02 2 3.70508604e+02 2.02582585e+02 4.15858022e+02 | 3.70508604e+02 2.02582585e+02 4.15858022e+02 3 -2.95330547e+02 -1.44871466e+03 1.24525264e+03 | -2.95330547e+02 -1.44871466e+03 1.24525264e+03 4 -2.56313335e+02 1.32981147e+03 -1.42032574e+03 | -2.56313335e+02 1.32981147e+03 -1.42032574e+03 5 1.81135278e+02 -8.36793972e+01 -2.40784923e+02 | 1.81135278e+02 -8.36793972e+01 -2.40784923e+02 6 3.70508604e+02 2.02582585e+02 4.15858022e+02 | 3.70508604e+02 2.02582585e+02 4.15858022e+02 7 -2.95330547e+02 -1.44871466e+03 1.24525264e+03 | -2.95330547e+02 -1.44871466e+03 1.24525264e+03 8 -2.56313335e+02 1.32981147e+03 -1.42032574e+03 | -2.56313335e+02 1.32981147e+03 -1.42032574e+03 9 1.81135278e+02 -8.36793972e+01 -2.40784923e+02 | 1.81135278e+02 -8.36793972e+01 -2.40784923e+02 10 3.70508604e+02 2.02582585e+02 4.15858022e+02 | 3.70508604e+02 2.02582585e+02 4.15858022e+02 11 -2.95330547e+02 -1.44871466e+03 1.24525264e+03 | -2.95330547e+02 -1.44871466e+03 1.24525264e+03 12 -2.56313335e+02 1.32981147e+03 -1.42032574e+03 | -2.56313335e+02 1.32981147e+03 -1.42032574e+03 13 1.81135278e+02 -8.36793972e+01 -2.40784923e+02 | 1.81135278e+02 -8.36793972e+01 -2.40784923e+02 14 3.70508604e+02 2.02582585e+02 4.15858022e+02 | 3.70508604e+02 2.02582585e+02 4.15858022e+02 15 -2.95330547e+02 -1.44871466e+03 1.24525264e+03 | -2.95330547e+02 -1.44871466e+03 1.24525264e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = TFT (Configuration in file "config-Br-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1980.077969432082 2^p V(r_1,...,r_N) = 1980.0779694320863 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.91360878e+03 -1.57959000e+03 -4.70077551e+02 | -1.91360878e+03 -1.57959000e+03 -4.70077551e+02 1 1.53502569e+03 1.64766900e+03 -2.20348939e+02 | 1.53502569e+03 1.64766900e+03 -2.20348939e+02 2 8.54835886e+02 -6.35546588e+02 4.91581405e+02 | 8.54835886e+02 -6.35546588e+02 4.91581405e+02 3 -4.76252793e+02 5.67467583e+02 1.98845085e+02 | -4.76252793e+02 5.67467583e+02 1.98845085e+02 4 -1.91360878e+03 -1.57959000e+03 -4.70077551e+02 | -1.91360878e+03 -1.57959000e+03 -4.70077551e+02 5 1.53502569e+03 1.64766900e+03 -2.20348939e+02 | 1.53502569e+03 1.64766900e+03 -2.20348939e+02 6 8.54835886e+02 -6.35546588e+02 4.91581405e+02 | 8.54835886e+02 -6.35546588e+02 4.91581405e+02 7 -4.76252793e+02 5.67467583e+02 1.98845085e+02 | -4.76252793e+02 5.67467583e+02 1.98845085e+02 8 -1.91360878e+03 -1.57959000e+03 -4.70077551e+02 | -1.91360878e+03 -1.57959000e+03 -4.70077551e+02 9 1.53502569e+03 1.64766900e+03 -2.20348939e+02 | 1.53502569e+03 1.64766900e+03 -2.20348939e+02 10 8.54835886e+02 -6.35546588e+02 4.91581405e+02 | 8.54835886e+02 -6.35546588e+02 4.91581405e+02 11 -4.76252793e+02 5.67467583e+02 1.98845085e+02 | -4.76252793e+02 5.67467583e+02 1.98845085e+02 12 -1.91360878e+03 -1.57959000e+03 -4.70077551e+02 | -1.91360878e+03 -1.57959000e+03 -4.70077551e+02 13 1.53502569e+03 1.64766900e+03 -2.20348939e+02 | 1.53502569e+03 1.64766900e+03 -2.20348939e+02 14 8.54835886e+02 -6.35546588e+02 4.91581405e+02 | 8.54835886e+02 -6.35546588e+02 4.91581405e+02 15 -4.76252793e+02 5.67467583e+02 1.98845085e+02 | -4.76252793e+02 5.67467583e+02 1.98845085e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = TFF (Configuration in file "config-Br-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 574.1549270310254 2^p V(r_1,...,r_N) = 574.1549270310256 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.70290962e+01 -1.84253479e+02 -2.34373564e+02 | -6.70290962e+01 -1.84253479e+02 -2.34373564e+02 1 9.65179507e+01 9.01807280e+02 -7.70789355e+02 | 9.65179507e+01 9.01807280e+02 -7.70789355e+02 2 6.34343014e+02 -1.33103302e+03 6.32064226e+02 | 6.34343014e+02 -1.33103302e+03 6.32064226e+02 3 -6.63831868e+02 6.13479217e+02 3.73098694e+02 | -6.63831868e+02 6.13479217e+02 3.73098694e+02 4 -6.70290962e+01 -1.84253479e+02 -2.34373564e+02 | -6.70290962e+01 -1.84253479e+02 -2.34373564e+02 5 9.65179507e+01 9.01807280e+02 -7.70789355e+02 | 9.65179507e+01 9.01807280e+02 -7.70789355e+02 6 6.34343014e+02 -1.33103302e+03 6.32064226e+02 | 6.34343014e+02 -1.33103302e+03 6.32064226e+02 7 -6.63831868e+02 6.13479217e+02 3.73098694e+02 | -6.63831868e+02 6.13479217e+02 3.73098694e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = FTT (Configuration in file "config-Br-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 661.3727686389328 2^p V(r_1,...,r_N) = 661.3727686389317 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.51572146e+02 -5.23371793e+02 -2.25121061e+02 | -2.51572146e+02 -5.23371793e+02 -2.25121061e+02 1 1.62309648e+02 8.22869194e+01 3.20428406e+00 | 1.62309648e+02 8.22869194e+01 3.20428406e+00 2 3.87922484e+02 -2.76094588e+02 6.35573385e+01 | 3.87922484e+02 -2.76094588e+02 6.35573385e+01 3 -2.98659986e+02 7.17179462e+02 1.58359438e+02 | -2.98659986e+02 7.17179462e+02 1.58359438e+02 4 -2.51572146e+02 -5.23371793e+02 -2.25121061e+02 | -2.51572146e+02 -5.23371793e+02 -2.25121061e+02 5 1.62309648e+02 8.22869194e+01 3.20428406e+00 | 1.62309648e+02 8.22869194e+01 3.20428406e+00 6 3.87922484e+02 -2.76094588e+02 6.35573385e+01 | 3.87922484e+02 -2.76094588e+02 6.35573385e+01 7 -2.98659986e+02 7.17179462e+02 1.58359438e+02 | -2.98659986e+02 7.17179462e+02 1.58359438e+02 8 -2.51572146e+02 -5.23371793e+02 -2.25121061e+02 | -2.51572146e+02 -5.23371793e+02 -2.25121061e+02 9 1.62309648e+02 8.22869194e+01 3.20428406e+00 | 1.62309648e+02 8.22869194e+01 3.20428406e+00 10 3.87922484e+02 -2.76094588e+02 6.35573385e+01 | 3.87922484e+02 -2.76094588e+02 6.35573385e+01 11 -2.98659986e+02 7.17179462e+02 1.58359438e+02 | -2.98659986e+02 7.17179462e+02 1.58359438e+02 12 -2.51572146e+02 -5.23371793e+02 -2.25121061e+02 | -2.51572146e+02 -5.23371793e+02 -2.25121061e+02 13 1.62309648e+02 8.22869194e+01 3.20428406e+00 | 1.62309648e+02 8.22869194e+01 3.20428406e+00 14 3.87922484e+02 -2.76094588e+02 6.35573385e+01 | 3.87922484e+02 -2.76094588e+02 6.35573385e+01 15 -2.98659986e+02 7.17179462e+02 1.58359438e+02 | -2.98659986e+02 7.17179462e+02 1.58359438e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = FTF (Configuration in file "config-Br-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 61.04388792549359 2^p V(r_1,...,r_N) = 61.04388792549363 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.89173289e+02 -1.30489879e+02 -7.41030370e+01 | -1.89173289e+02 -1.30489879e+02 -7.41030370e+01 1 2.01983427e+02 1.54002599e+02 -3.48572336e+01 | 2.01983427e+02 1.54002599e+02 -3.48572336e+01 2 8.28806522e+01 4.50840335e+01 3.88433026e+01 | 8.28806522e+01 4.50840335e+01 3.88433026e+01 3 -9.56907910e+01 -6.85967527e+01 7.01169680e+01 | -9.56907910e+01 -6.85967527e+01 7.01169680e+01 4 -1.89173289e+02 -1.30489879e+02 -7.41030370e+01 | -1.89173289e+02 -1.30489879e+02 -7.41030370e+01 5 2.01983427e+02 1.54002599e+02 -3.48572336e+01 | 2.01983427e+02 1.54002599e+02 -3.48572336e+01 6 8.28806522e+01 4.50840335e+01 3.88433026e+01 | 8.28806522e+01 4.50840335e+01 3.88433026e+01 7 -9.56907910e+01 -6.85967527e+01 7.01169680e+01 | -9.56907910e+01 -6.85967527e+01 7.01169680e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Br, PBC = FFT (Configuration in file "config-Br-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 792.4787263240124 2^p V(r_1,...,r_N) = 792.4787263240128 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.25870878e+03 -1.29871709e+03 -2.32364712e+02 | -1.25870878e+03 -1.29871709e+03 -2.32364712e+02 1 1.76193902e+03 1.38155183e+03 -8.51885259e+02 | 1.76193902e+03 1.38155183e+03 -8.51885259e+02 2 2.19089711e+02 -4.25932921e+02 4.31182312e+02 | 2.19089711e+02 -4.25932921e+02 4.31182312e+02 3 -7.22319949e+02 3.43098178e+02 6.53067659e+02 | -7.22319949e+02 3.43098178e+02 6.53067659e+02 4 -1.25870878e+03 -1.29871709e+03 -2.32364712e+02 | -1.25870878e+03 -1.29871709e+03 -2.32364712e+02 5 1.76193902e+03 1.38155183e+03 -8.51885259e+02 | 1.76193902e+03 1.38155183e+03 -8.51885259e+02 6 2.19089711e+02 -4.25932921e+02 4.31182312e+02 | 2.19089711e+02 -4.25932921e+02 4.31182312e+02 7 -7.22319949e+02 3.43098178e+02 6.53067659e+02 | -7.22319949e+02 3.43098178e+02 6.53067659e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -405.6201731944335 2^p V(r_1,...,r_N) = -405.62017319443055 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 | 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 1 -1.14048246e+01 5.92109925e+00 -4.92312756e+00 | -1.14048246e+01 5.92109925e+00 -4.92312756e+00 2 -9.87385918e+00 -5.83369136e+00 6.39302691e+00 | -9.87385918e+00 -5.83369136e+00 6.39302691e+00 3 1.04355211e+01 6.46678899e+00 5.01946056e+00 | 1.04355211e+01 6.46678899e+00 5.01946056e+00 4 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 | 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 5 -1.14048246e+01 5.92109925e+00 -4.92312756e+00 | -1.14048246e+01 5.92109925e+00 -4.92312756e+00 6 -9.87385918e+00 -5.83369136e+00 6.39302691e+00 | -9.87385918e+00 -5.83369136e+00 6.39302691e+00 7 1.04355211e+01 6.46678899e+00 5.01946056e+00 | 1.04355211e+01 6.46678899e+00 5.01946056e+00 8 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 | 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 9 -1.14048246e+01 5.92109925e+00 -4.92312756e+00 | -1.14048246e+01 5.92109925e+00 -4.92312756e+00 10 -9.87385918e+00 -5.83369136e+00 6.39302691e+00 | -9.87385918e+00 -5.83369136e+00 6.39302691e+00 11 1.04355211e+01 6.46678899e+00 5.01946056e+00 | 1.04355211e+01 6.46678899e+00 5.01946056e+00 12 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 | 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 13 -1.14048246e+01 5.92109925e+00 -4.92312756e+00 | -1.14048246e+01 5.92109925e+00 -4.92312756e+00 14 -9.87385918e+00 -5.83369136e+00 6.39302691e+00 | -9.87385918e+00 -5.83369136e+00 6.39302691e+00 15 1.04355211e+01 6.46678899e+00 5.01946056e+00 | 1.04355211e+01 6.46678899e+00 5.01946056e+00 16 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 | 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 17 -1.14048246e+01 5.92109925e+00 -4.92312756e+00 | -1.14048246e+01 5.92109925e+00 -4.92312756e+00 18 -9.87385918e+00 -5.83369136e+00 6.39302691e+00 | -9.87385918e+00 -5.83369136e+00 6.39302691e+00 19 1.04355211e+01 6.46678899e+00 5.01946056e+00 | 1.04355211e+01 6.46678899e+00 5.01946056e+00 20 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 | 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 21 -1.14048246e+01 5.92109925e+00 -4.92312756e+00 | -1.14048246e+01 5.92109925e+00 -4.92312756e+00 22 -9.87385918e+00 -5.83369136e+00 6.39302691e+00 | -9.87385918e+00 -5.83369136e+00 6.39302691e+00 23 1.04355211e+01 6.46678899e+00 5.01946056e+00 | 1.04355211e+01 6.46678899e+00 5.01946056e+00 24 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 | 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 25 -1.14048246e+01 5.92109925e+00 -4.92312756e+00 | -1.14048246e+01 5.92109925e+00 -4.92312756e+00 26 -9.87385918e+00 -5.83369136e+00 6.39302691e+00 | -9.87385918e+00 -5.83369136e+00 6.39302691e+00 27 1.04355211e+01 6.46678899e+00 5.01946056e+00 | 1.04355211e+01 6.46678899e+00 5.01946056e+00 28 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 | 1.08431627e+01 -6.55419688e+00 -6.48935991e+00 29 -1.14048246e+01 5.92109925e+00 -4.92312756e+00 | -1.14048246e+01 5.92109925e+00 -4.92312756e+00 30 -9.87385918e+00 -5.83369136e+00 6.39302691e+00 | -9.87385918e+00 -5.83369136e+00 6.39302691e+00 31 1.04355211e+01 6.46678899e+00 5.01946056e+00 | 1.04355211e+01 6.46678899e+00 5.01946056e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -134.7937074036338 2^p V(r_1,...,r_N) = -134.7937074036337 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.20086447e+00 5.56598221e+00 1.57625522e+01 | 8.20086447e+00 5.56598221e+00 1.57625522e+01 1 -6.08166380e+00 -4.73925620e+00 1.51332835e+01 | -6.08166380e+00 -4.73925620e+00 1.51332835e+01 2 -8.10011607e+00 2.31110940e+00 -1.52493618e+01 | -8.10011607e+00 2.31110940e+00 -1.52493618e+01 3 5.98091540e+00 -3.13783540e+00 -1.56464740e+01 | 5.98091540e+00 -3.13783540e+00 -1.56464740e+01 4 8.20086447e+00 5.56598221e+00 1.57625522e+01 | 8.20086447e+00 5.56598221e+00 1.57625522e+01 5 -6.08166380e+00 -4.73925620e+00 1.51332835e+01 | -6.08166380e+00 -4.73925620e+00 1.51332835e+01 6 -8.10011607e+00 2.31110940e+00 -1.52493618e+01 | -8.10011607e+00 2.31110940e+00 -1.52493618e+01 7 5.98091540e+00 -3.13783540e+00 -1.56464740e+01 | 5.98091540e+00 -3.13783540e+00 -1.56464740e+01 8 8.20086447e+00 5.56598221e+00 1.57625522e+01 | 8.20086447e+00 5.56598221e+00 1.57625522e+01 9 -6.08166380e+00 -4.73925620e+00 1.51332835e+01 | -6.08166380e+00 -4.73925620e+00 1.51332835e+01 10 -8.10011607e+00 2.31110940e+00 -1.52493618e+01 | -8.10011607e+00 2.31110940e+00 -1.52493618e+01 11 5.98091540e+00 -3.13783540e+00 -1.56464740e+01 | 5.98091540e+00 -3.13783540e+00 -1.56464740e+01 12 8.20086447e+00 5.56598221e+00 1.57625522e+01 | 8.20086447e+00 5.56598221e+00 1.57625522e+01 13 -6.08166380e+00 -4.73925620e+00 1.51332835e+01 | -6.08166380e+00 -4.73925620e+00 1.51332835e+01 14 -8.10011607e+00 2.31110940e+00 -1.52493618e+01 | -8.10011607e+00 2.31110940e+00 -1.52493618e+01 15 5.98091540e+00 -3.13783540e+00 -1.56464740e+01 | 5.98091540e+00 -3.13783540e+00 -1.56464740e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -119.5291617147749 2^p V(r_1,...,r_N) = -119.52916171477499 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.37694246e+00 1.12144810e+01 5.23473015e+00 | 2.37694246e+00 1.12144810e+01 5.23473015e+00 1 -4.07114720e+00 -1.12182348e+01 -5.64845154e+00 | -4.07114720e+00 -1.12182348e+01 -5.64845154e+00 2 -2.22618167e+00 1.17219801e+01 -4.68011586e+00 | -2.22618167e+00 1.17219801e+01 -4.68011586e+00 3 3.92038640e+00 -1.17182262e+01 5.09383725e+00 | 3.92038640e+00 -1.17182262e+01 5.09383725e+00 4 2.37694246e+00 1.12144810e+01 5.23473015e+00 | 2.37694246e+00 1.12144810e+01 5.23473015e+00 5 -4.07114720e+00 -1.12182348e+01 -5.64845154e+00 | -4.07114720e+00 -1.12182348e+01 -5.64845154e+00 6 -2.22618167e+00 1.17219801e+01 -4.68011586e+00 | -2.22618167e+00 1.17219801e+01 -4.68011586e+00 7 3.92038640e+00 -1.17182262e+01 5.09383725e+00 | 3.92038640e+00 -1.17182262e+01 5.09383725e+00 8 2.37694246e+00 1.12144810e+01 5.23473015e+00 | 2.37694246e+00 1.12144810e+01 5.23473015e+00 9 -4.07114720e+00 -1.12182348e+01 -5.64845154e+00 | -4.07114720e+00 -1.12182348e+01 -5.64845154e+00 10 -2.22618167e+00 1.17219801e+01 -4.68011586e+00 | -2.22618167e+00 1.17219801e+01 -4.68011586e+00 11 3.92038640e+00 -1.17182262e+01 5.09383725e+00 | 3.92038640e+00 -1.17182262e+01 5.09383725e+00 12 2.37694246e+00 1.12144810e+01 5.23473015e+00 | 2.37694246e+00 1.12144810e+01 5.23473015e+00 13 -4.07114720e+00 -1.12182348e+01 -5.64845154e+00 | -4.07114720e+00 -1.12182348e+01 -5.64845154e+00 14 -2.22618167e+00 1.17219801e+01 -4.68011586e+00 | -2.22618167e+00 1.17219801e+01 -4.68011586e+00 15 3.92038640e+00 -1.17182262e+01 5.09383725e+00 | 3.92038640e+00 -1.17182262e+01 5.09383725e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -47.92368881069356 2^p V(r_1,...,r_N) = -47.92368881069359 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.64701015e+00 1.18267430e+01 1.46491034e+01 | -3.64701015e+00 1.18267430e+01 1.46491034e+01 1 -3.15782067e+00 -1.14495299e+01 1.28960515e+01 | -3.15782067e+00 -1.14495299e+01 1.28960515e+01 2 3.80778419e+00 1.20499601e+01 -1.32855824e+01 | 3.80778419e+00 1.20499601e+01 -1.32855824e+01 3 2.99704663e+00 -1.24271732e+01 -1.42595725e+01 | 2.99704663e+00 -1.24271732e+01 -1.42595725e+01 4 -3.64701015e+00 1.18267430e+01 1.46491034e+01 | -3.64701015e+00 1.18267430e+01 1.46491034e+01 5 -3.15782067e+00 -1.14495299e+01 1.28960515e+01 | -3.15782067e+00 -1.14495299e+01 1.28960515e+01 6 3.80778419e+00 1.20499601e+01 -1.32855824e+01 | 3.80778419e+00 1.20499601e+01 -1.32855824e+01 7 2.99704663e+00 -1.24271732e+01 -1.42595725e+01 | 2.99704663e+00 -1.24271732e+01 -1.42595725e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -119.15166640553909 2^p V(r_1,...,r_N) = -119.15166640553896 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.15189126e+01 4.35074390e+00 -1.67391733e+00 | 1.15189126e+01 4.35074390e+00 -1.67391733e+00 1 -1.20485652e+01 5.88608617e+00 -2.04419398e+00 | -1.20485652e+01 5.88608617e+00 -2.04419398e+00 2 -1.13335696e+01 -5.92893311e+00 -1.47339913e+00 | -1.13335696e+01 -5.92893311e+00 -1.47339913e+00 3 1.18632222e+01 -4.30789696e+00 5.19151043e+00 | 1.18632222e+01 -4.30789696e+00 5.19151043e+00 4 1.15189126e+01 4.35074390e+00 -1.67391733e+00 | 1.15189126e+01 4.35074390e+00 -1.67391733e+00 5 -1.20485652e+01 5.88608617e+00 -2.04419398e+00 | -1.20485652e+01 5.88608617e+00 -2.04419398e+00 6 -1.13335696e+01 -5.92893311e+00 -1.47339913e+00 | -1.13335696e+01 -5.92893311e+00 -1.47339913e+00 7 1.18632222e+01 -4.30789696e+00 5.19151043e+00 | 1.18632222e+01 -4.30789696e+00 5.19151043e+00 8 1.15189126e+01 4.35074390e+00 -1.67391733e+00 | 1.15189126e+01 4.35074390e+00 -1.67391733e+00 9 -1.20485652e+01 5.88608617e+00 -2.04419398e+00 | -1.20485652e+01 5.88608617e+00 -2.04419398e+00 10 -1.13335696e+01 -5.92893311e+00 -1.47339913e+00 | -1.13335696e+01 -5.92893311e+00 -1.47339913e+00 11 1.18632222e+01 -4.30789696e+00 5.19151043e+00 | 1.18632222e+01 -4.30789696e+00 5.19151043e+00 12 1.15189126e+01 4.35074390e+00 -1.67391733e+00 | 1.15189126e+01 4.35074390e+00 -1.67391733e+00 13 -1.20485652e+01 5.88608617e+00 -2.04419398e+00 | -1.20485652e+01 5.88608617e+00 -2.04419398e+00 14 -1.13335696e+01 -5.92893311e+00 -1.47339913e+00 | -1.13335696e+01 -5.92893311e+00 -1.47339913e+00 15 1.18632222e+01 -4.30789696e+00 5.19151043e+00 | 1.18632222e+01 -4.30789696e+00 5.19151043e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -33.18354533657371 2^p V(r_1,...,r_N) = -33.183545336573715 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.31375062e+00 4.80702406e+00 9.00731748e+00 | 9.31375062e+00 4.80702406e+00 9.00731748e+00 1 -8.68076613e+00 -3.57847904e+00 6.48952542e+00 | -8.68076613e+00 -3.57847904e+00 6.48952542e+00 2 -1.06054331e+01 4.27126293e+00 -7.21942123e+00 | -1.06054331e+01 4.27126293e+00 -7.21942123e+00 3 9.97244865e+00 -5.49980795e+00 -8.27742168e+00 | 9.97244865e+00 -5.49980795e+00 -8.27742168e+00 4 9.31375062e+00 4.80702406e+00 9.00731748e+00 | 9.31375062e+00 4.80702406e+00 9.00731748e+00 5 -8.68076613e+00 -3.57847904e+00 6.48952542e+00 | -8.68076613e+00 -3.57847904e+00 6.48952542e+00 6 -1.06054331e+01 4.27126293e+00 -7.21942123e+00 | -1.06054331e+01 4.27126293e+00 -7.21942123e+00 7 9.97244865e+00 -5.49980795e+00 -8.27742168e+00 | 9.97244865e+00 -5.49980795e+00 -8.27742168e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -54.685725110319815 2^p V(r_1,...,r_N) = -54.68572511031983 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.18536214e+01 1.25967292e+01 2.75563731e+00 | 1.18536214e+01 1.25967292e+01 2.75563731e+00 1 -8.29880784e+00 -8.82834490e+00 -4.93101804e-01 | -8.29880784e+00 -8.82834490e+00 -4.93101804e-01 2 -1.73808403e+01 1.21073607e+01 -1.74272236e+00 | -1.73808403e+01 1.21073607e+01 -1.74272236e+00 3 1.38260268e+01 -1.58757449e+01 -5.19813146e-01 | 1.38260268e+01 -1.58757449e+01 -5.19813146e-01 4 1.18536214e+01 1.25967292e+01 2.75563731e+00 | 1.18536214e+01 1.25967292e+01 2.75563731e+00 5 -8.29880784e+00 -8.82834490e+00 -4.93101804e-01 | -8.29880784e+00 -8.82834490e+00 -4.93101804e-01 6 -1.73808403e+01 1.21073607e+01 -1.74272236e+00 | -1.73808403e+01 1.21073607e+01 -1.74272236e+00 7 1.38260268e+01 -1.58757449e+01 -5.19813146e-01 | 1.38260268e+01 -1.58757449e+01 -5.19813146e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = TTT (Configuration in file "config-Ca-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 34234.08059486352 2^p V(r_1,...,r_N) = 34234.08059486365 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.82045176e+02 1.41659674e+03 -1.55149343e+03 | 6.82045176e+02 1.41659674e+03 -1.55149343e+03 1 9.10878148e+03 1.08858913e+03 9.68931736e+03 | 9.10878148e+03 1.08858913e+03 9.68931736e+03 2 1.93473275e+03 -2.65731115e+03 1.31968881e+03 | 1.93473275e+03 -2.65731115e+03 1.31968881e+03 3 -1.17255594e+04 1.52125279e+02 -9.45751274e+03 | -1.17255594e+04 1.52125279e+02 -9.45751274e+03 4 6.82045176e+02 1.41659674e+03 -1.55149343e+03 | 6.82045176e+02 1.41659674e+03 -1.55149343e+03 5 9.10878148e+03 1.08858913e+03 9.68931736e+03 | 9.10878148e+03 1.08858913e+03 9.68931736e+03 6 1.93473275e+03 -2.65731115e+03 1.31968881e+03 | 1.93473275e+03 -2.65731115e+03 1.31968881e+03 7 -1.17255594e+04 1.52125279e+02 -9.45751274e+03 | -1.17255594e+04 1.52125279e+02 -9.45751274e+03 8 6.82045176e+02 1.41659674e+03 -1.55149343e+03 | 6.82045176e+02 1.41659674e+03 -1.55149343e+03 9 9.10878148e+03 1.08858913e+03 9.68931736e+03 | 9.10878148e+03 1.08858913e+03 9.68931736e+03 10 1.93473275e+03 -2.65731115e+03 1.31968881e+03 | 1.93473275e+03 -2.65731115e+03 1.31968881e+03 11 -1.17255594e+04 1.52125279e+02 -9.45751274e+03 | -1.17255594e+04 1.52125279e+02 -9.45751274e+03 12 6.82045176e+02 1.41659674e+03 -1.55149343e+03 | 6.82045176e+02 1.41659674e+03 -1.55149343e+03 13 9.10878148e+03 1.08858913e+03 9.68931736e+03 | 9.10878148e+03 1.08858913e+03 9.68931736e+03 14 1.93473275e+03 -2.65731115e+03 1.31968881e+03 | 1.93473275e+03 -2.65731115e+03 1.31968881e+03 15 -1.17255594e+04 1.52125279e+02 -9.45751274e+03 | -1.17255594e+04 1.52125279e+02 -9.45751274e+03 16 6.82045176e+02 1.41659674e+03 -1.55149343e+03 | 6.82045176e+02 1.41659674e+03 -1.55149343e+03 17 9.10878148e+03 1.08858913e+03 9.68931736e+03 | 9.10878148e+03 1.08858913e+03 9.68931736e+03 18 1.93473275e+03 -2.65731115e+03 1.31968881e+03 | 1.93473275e+03 -2.65731115e+03 1.31968881e+03 19 -1.17255594e+04 1.52125279e+02 -9.45751274e+03 | -1.17255594e+04 1.52125279e+02 -9.45751274e+03 20 6.82045176e+02 1.41659674e+03 -1.55149343e+03 | 6.82045176e+02 1.41659674e+03 -1.55149343e+03 21 9.10878148e+03 1.08858913e+03 9.68931736e+03 | 9.10878148e+03 1.08858913e+03 9.68931736e+03 22 1.93473275e+03 -2.65731115e+03 1.31968881e+03 | 1.93473275e+03 -2.65731115e+03 1.31968881e+03 23 -1.17255594e+04 1.52125279e+02 -9.45751274e+03 | -1.17255594e+04 1.52125279e+02 -9.45751274e+03 24 6.82045176e+02 1.41659674e+03 -1.55149343e+03 | 6.82045176e+02 1.41659674e+03 -1.55149343e+03 25 9.10878148e+03 1.08858913e+03 9.68931736e+03 | 9.10878148e+03 1.08858913e+03 9.68931736e+03 26 1.93473275e+03 -2.65731115e+03 1.31968881e+03 | 1.93473275e+03 -2.65731115e+03 1.31968881e+03 27 -1.17255594e+04 1.52125279e+02 -9.45751274e+03 | -1.17255594e+04 1.52125279e+02 -9.45751274e+03 28 6.82045176e+02 1.41659674e+03 -1.55149343e+03 | 6.82045176e+02 1.41659674e+03 -1.55149343e+03 29 9.10878148e+03 1.08858913e+03 9.68931736e+03 | 9.10878148e+03 1.08858913e+03 9.68931736e+03 30 1.93473275e+03 -2.65731115e+03 1.31968881e+03 | 1.93473275e+03 -2.65731115e+03 1.31968881e+03 31 -1.17255594e+04 1.52125279e+02 -9.45751274e+03 | -1.17255594e+04 1.52125279e+02 -9.45751274e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = TTF (Configuration in file "config-Ca-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9321.69373368625 2^p V(r_1,...,r_N) = 9321.693733686312 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.05408924e+03 -1.00631639e+03 -1.64965896e+03 | -2.05408924e+03 -1.00631639e+03 -1.64965896e+03 1 4.47064890e+03 1.73345220e+03 -6.27605455e+03 | 4.47064890e+03 1.73345220e+03 -6.27605455e+03 2 1.17948918e+03 -2.03080630e+03 2.65694632e+03 | 1.17948918e+03 -2.03080630e+03 2.65694632e+03 3 -3.59604884e+03 1.30367049e+03 5.26876719e+03 | -3.59604884e+03 1.30367049e+03 5.26876719e+03 4 -2.05408924e+03 -1.00631639e+03 -1.64965896e+03 | -2.05408924e+03 -1.00631639e+03 -1.64965896e+03 5 4.47064890e+03 1.73345220e+03 -6.27605455e+03 | 4.47064890e+03 1.73345220e+03 -6.27605455e+03 6 1.17948918e+03 -2.03080630e+03 2.65694632e+03 | 1.17948918e+03 -2.03080630e+03 2.65694632e+03 7 -3.59604884e+03 1.30367049e+03 5.26876719e+03 | -3.59604884e+03 1.30367049e+03 5.26876719e+03 8 -2.05408924e+03 -1.00631639e+03 -1.64965896e+03 | -2.05408924e+03 -1.00631639e+03 -1.64965896e+03 9 4.47064890e+03 1.73345220e+03 -6.27605455e+03 | 4.47064890e+03 1.73345220e+03 -6.27605455e+03 10 1.17948918e+03 -2.03080630e+03 2.65694632e+03 | 1.17948918e+03 -2.03080630e+03 2.65694632e+03 11 -3.59604884e+03 1.30367049e+03 5.26876719e+03 | -3.59604884e+03 1.30367049e+03 5.26876719e+03 12 -2.05408924e+03 -1.00631639e+03 -1.64965896e+03 | -2.05408924e+03 -1.00631639e+03 -1.64965896e+03 13 4.47064890e+03 1.73345220e+03 -6.27605455e+03 | 4.47064890e+03 1.73345220e+03 -6.27605455e+03 14 1.17948918e+03 -2.03080630e+03 2.65694632e+03 | 1.17948918e+03 -2.03080630e+03 2.65694632e+03 15 -3.59604884e+03 1.30367049e+03 5.26876719e+03 | -3.59604884e+03 1.30367049e+03 5.26876719e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = TFT (Configuration in file "config-Ca-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9070.565773089844 2^p V(r_1,...,r_N) = 9070.565773089898 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.43855644e+03 -3.57449022e+03 1.85770020e+02 | 3.43855644e+03 -3.57449022e+03 1.85770020e+02 1 -6.60818395e+02 4.02134576e+03 -1.57296531e+03 | -6.60818395e+02 4.02134576e+03 -1.57296531e+03 2 -3.80749261e+02 -2.28045988e+03 -8.22953683e+02 | -3.80749261e+02 -2.28045988e+03 -8.22953683e+02 3 -2.39698879e+03 1.83360434e+03 2.21014897e+03 | -2.39698879e+03 1.83360434e+03 2.21014897e+03 4 3.43855644e+03 -3.57449022e+03 1.85770020e+02 | 3.43855644e+03 -3.57449022e+03 1.85770020e+02 5 -6.60818395e+02 4.02134576e+03 -1.57296531e+03 | -6.60818395e+02 4.02134576e+03 -1.57296531e+03 6 -3.80749261e+02 -2.28045988e+03 -8.22953683e+02 | -3.80749261e+02 -2.28045988e+03 -8.22953683e+02 7 -2.39698879e+03 1.83360434e+03 2.21014897e+03 | -2.39698879e+03 1.83360434e+03 2.21014897e+03 8 3.43855644e+03 -3.57449022e+03 1.85770020e+02 | 3.43855644e+03 -3.57449022e+03 1.85770020e+02 9 -6.60818395e+02 4.02134576e+03 -1.57296531e+03 | -6.60818395e+02 4.02134576e+03 -1.57296531e+03 10 -3.80749261e+02 -2.28045988e+03 -8.22953683e+02 | -3.80749261e+02 -2.28045988e+03 -8.22953683e+02 11 -2.39698879e+03 1.83360434e+03 2.21014897e+03 | -2.39698879e+03 1.83360434e+03 2.21014897e+03 12 3.43855644e+03 -3.57449022e+03 1.85770020e+02 | 3.43855644e+03 -3.57449022e+03 1.85770020e+02 13 -6.60818395e+02 4.02134576e+03 -1.57296531e+03 | -6.60818395e+02 4.02134576e+03 -1.57296531e+03 14 -3.80749261e+02 -2.28045988e+03 -8.22953683e+02 | -3.80749261e+02 -2.28045988e+03 -8.22953683e+02 15 -2.39698879e+03 1.83360434e+03 2.21014897e+03 | -2.39698879e+03 1.83360434e+03 2.21014897e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = TFF (Configuration in file "config-Ca-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10421.713432145138 2^p V(r_1,...,r_N) = 10421.71343214513 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.89639438e+03 -4.64154405e+03 -7.93922156e+03 | 3.89639438e+03 -4.64154405e+03 -7.93922156e+03 1 -2.44458374e+03 2.25193402e+03 -3.06708891e+03 | -2.44458374e+03 2.25193402e+03 -3.06708891e+03 2 -1.93791539e+04 -1.60291222e+04 5.86843535e+03 | -1.93791539e+04 -1.60291222e+04 5.86843535e+03 3 1.79273432e+04 1.84187322e+04 5.13787511e+03 | 1.79273432e+04 1.84187322e+04 5.13787511e+03 4 3.89639438e+03 -4.64154405e+03 -7.93922156e+03 | 3.89639438e+03 -4.64154405e+03 -7.93922156e+03 5 -2.44458374e+03 2.25193402e+03 -3.06708891e+03 | -2.44458374e+03 2.25193402e+03 -3.06708891e+03 6 -1.93791539e+04 -1.60291222e+04 5.86843535e+03 | -1.93791539e+04 -1.60291222e+04 5.86843535e+03 7 1.79273432e+04 1.84187322e+04 5.13787511e+03 | 1.79273432e+04 1.84187322e+04 5.13787511e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = FTT (Configuration in file "config-Ca-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 22602.60904625203 2^p V(r_1,...,r_N) = 22602.60904625186 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.19156140e+04 2.52301919e+02 1.07593473e+04 | -1.19156140e+04 2.52301919e+02 1.07593473e+04 1 8.80536086e+03 -1.14600593e+03 -6.80707914e+03 | 8.80536086e+03 -1.14600593e+03 -6.80707914e+03 2 1.49461600e+04 5.41687947e+03 -9.74441266e+03 | 1.49461600e+04 5.41687947e+03 -9.74441266e+03 3 -1.18359068e+04 -4.52317546e+03 5.79214449e+03 | -1.18359068e+04 -4.52317546e+03 5.79214449e+03 4 -1.19156140e+04 2.52301919e+02 1.07593473e+04 | -1.19156140e+04 2.52301919e+02 1.07593473e+04 5 8.80536086e+03 -1.14600593e+03 -6.80707914e+03 | 8.80536086e+03 -1.14600593e+03 -6.80707914e+03 6 1.49461600e+04 5.41687947e+03 -9.74441266e+03 | 1.49461600e+04 5.41687947e+03 -9.74441266e+03 7 -1.18359068e+04 -4.52317546e+03 5.79214449e+03 | -1.18359068e+04 -4.52317546e+03 5.79214449e+03 8 -1.19156140e+04 2.52301919e+02 1.07593473e+04 | -1.19156140e+04 2.52301919e+02 1.07593473e+04 9 8.80536086e+03 -1.14600593e+03 -6.80707914e+03 | 8.80536086e+03 -1.14600593e+03 -6.80707914e+03 10 1.49461600e+04 5.41687947e+03 -9.74441266e+03 | 1.49461600e+04 5.41687947e+03 -9.74441266e+03 11 -1.18359068e+04 -4.52317546e+03 5.79214449e+03 | -1.18359068e+04 -4.52317546e+03 5.79214449e+03 12 -1.19156140e+04 2.52301919e+02 1.07593473e+04 | -1.19156140e+04 2.52301919e+02 1.07593473e+04 13 8.80536086e+03 -1.14600593e+03 -6.80707914e+03 | 8.80536086e+03 -1.14600593e+03 -6.80707914e+03 14 1.49461600e+04 5.41687947e+03 -9.74441266e+03 | 1.49461600e+04 5.41687947e+03 -9.74441266e+03 15 -1.18359068e+04 -4.52317546e+03 5.79214449e+03 | -1.18359068e+04 -4.52317546e+03 5.79214449e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = FTF (Configuration in file "config-Ca-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1687.763092539865 2^p V(r_1,...,r_N) = 1687.7630925398657 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.25999482e+03 -9.62315186e+02 -1.03253006e+03 | -1.25999482e+03 -9.62315186e+02 -1.03253006e+03 1 1.29464953e+03 1.91418321e+03 -1.56799756e+03 | 1.29464953e+03 1.91418321e+03 -1.56799756e+03 2 4.52133873e+02 -1.21475128e+03 1.88657904e+03 | 4.52133873e+02 -1.21475128e+03 1.88657904e+03 3 -4.86788592e+02 2.62883248e+02 7.13948586e+02 | -4.86788592e+02 2.62883248e+02 7.13948586e+02 4 -1.25999482e+03 -9.62315186e+02 -1.03253006e+03 | -1.25999482e+03 -9.62315186e+02 -1.03253006e+03 5 1.29464953e+03 1.91418321e+03 -1.56799756e+03 | 1.29464953e+03 1.91418321e+03 -1.56799756e+03 6 4.52133873e+02 -1.21475128e+03 1.88657904e+03 | 4.52133873e+02 -1.21475128e+03 1.88657904e+03 7 -4.86788592e+02 2.62883248e+02 7.13948586e+02 | -4.86788592e+02 2.62883248e+02 7.13948586e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = FFT (Configuration in file "config-Ca-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1524.3151767509048 2^p V(r_1,...,r_N) = 1524.3151767509064 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.95072941e+02 -5.94104164e+02 2.95821783e+02 | -4.95072941e+02 -5.94104164e+02 2.95821783e+02 1 2.42886976e+03 4.83075252e+02 -2.00552085e+03 | 2.42886976e+03 4.83075252e+02 -2.00552085e+03 2 4.18906643e+02 -4.28348883e+02 2.25883498e+01 | 4.18906643e+02 -4.28348883e+02 2.25883498e+01 3 -2.35270346e+03 5.39377795e+02 1.68711071e+03 | -2.35270346e+03 5.39377795e+02 1.68711071e+03 4 -4.95072941e+02 -5.94104164e+02 2.95821783e+02 | -4.95072941e+02 -5.94104164e+02 2.95821783e+02 5 2.42886976e+03 4.83075252e+02 -2.00552085e+03 | 2.42886976e+03 4.83075252e+02 -2.00552085e+03 6 4.18906643e+02 -4.28348883e+02 2.25883498e+01 | 4.18906643e+02 -4.28348883e+02 2.25883498e+01 7 -2.35270346e+03 5.39377795e+02 1.68711071e+03 | -2.35270346e+03 5.39377795e+02 1.68711071e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TTT (Configuration in file "config-Cd-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1010.5459405073775 2^p V(r_1,...,r_N) = 1010.5459405073738 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 | 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 1 -3.30699960e+02 2.04540682e+02 -2.30656382e+02 | -3.30699960e+02 2.04540682e+02 -2.30656382e+02 2 -6.80930465e+01 -4.08199705e+01 5.58538482e+01 | -6.80930465e+01 -4.08199705e+01 5.58538482e+01 3 1.75447350e+02 1.95837938e+02 3.28890613e+02 | 1.75447350e+02 1.95837938e+02 3.28890613e+02 4 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 | 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 5 -3.30699960e+02 2.04540682e+02 -2.30656382e+02 | -3.30699960e+02 2.04540682e+02 -2.30656382e+02 6 -6.80930465e+01 -4.08199705e+01 5.58538482e+01 | -6.80930465e+01 -4.08199705e+01 5.58538482e+01 7 1.75447350e+02 1.95837938e+02 3.28890613e+02 | 1.75447350e+02 1.95837938e+02 3.28890613e+02 8 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 | 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 9 -3.30699960e+02 2.04540682e+02 -2.30656382e+02 | -3.30699960e+02 2.04540682e+02 -2.30656382e+02 10 -6.80930465e+01 -4.08199705e+01 5.58538482e+01 | -6.80930465e+01 -4.08199705e+01 5.58538482e+01 11 1.75447350e+02 1.95837938e+02 3.28890613e+02 | 1.75447350e+02 1.95837938e+02 3.28890613e+02 12 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 | 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 13 -3.30699960e+02 2.04540682e+02 -2.30656382e+02 | -3.30699960e+02 2.04540682e+02 -2.30656382e+02 14 -6.80930465e+01 -4.08199705e+01 5.58538482e+01 | -6.80930465e+01 -4.08199705e+01 5.58538482e+01 15 1.75447350e+02 1.95837938e+02 3.28890613e+02 | 1.75447350e+02 1.95837938e+02 3.28890613e+02 16 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 | 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 17 -3.30699960e+02 2.04540682e+02 -2.30656382e+02 | -3.30699960e+02 2.04540682e+02 -2.30656382e+02 18 -6.80930465e+01 -4.08199705e+01 5.58538482e+01 | -6.80930465e+01 -4.08199705e+01 5.58538482e+01 19 1.75447350e+02 1.95837938e+02 3.28890613e+02 | 1.75447350e+02 1.95837938e+02 3.28890613e+02 20 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 | 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 21 -3.30699960e+02 2.04540682e+02 -2.30656382e+02 | -3.30699960e+02 2.04540682e+02 -2.30656382e+02 22 -6.80930465e+01 -4.08199705e+01 5.58538482e+01 | -6.80930465e+01 -4.08199705e+01 5.58538482e+01 23 1.75447350e+02 1.95837938e+02 3.28890613e+02 | 1.75447350e+02 1.95837938e+02 3.28890613e+02 24 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 | 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 25 -3.30699960e+02 2.04540682e+02 -2.30656382e+02 | -3.30699960e+02 2.04540682e+02 -2.30656382e+02 26 -6.80930465e+01 -4.08199705e+01 5.58538482e+01 | -6.80930465e+01 -4.08199705e+01 5.58538482e+01 27 1.75447350e+02 1.95837938e+02 3.28890613e+02 | 1.75447350e+02 1.95837938e+02 3.28890613e+02 28 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 | 2.23345656e+02 -3.59558650e+02 -1.54088079e+02 29 -3.30699960e+02 2.04540682e+02 -2.30656382e+02 | -3.30699960e+02 2.04540682e+02 -2.30656382e+02 30 -6.80930465e+01 -4.08199705e+01 5.58538482e+01 | -6.80930465e+01 -4.08199705e+01 5.58538482e+01 31 1.75447350e+02 1.95837938e+02 3.28890613e+02 | 1.75447350e+02 1.95837938e+02 3.28890613e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TTF (Configuration in file "config-Cd-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 322.47051314283794 2^p V(r_1,...,r_N) = 322.47051314283726 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.17440483e+02 -1.38015791e+02 -7.44567248e+01 | -1.17440483e+02 -1.38015791e+02 -7.44567248e+01 1 2.16332660e+01 1.72053499e+02 -1.61660637e+02 | 2.16332660e+01 1.72053499e+02 -1.61660637e+02 2 -3.20425567e+01 -1.17747408e+02 1.11264241e+02 | -3.20425567e+01 -1.17747408e+02 1.11264241e+02 3 1.27849773e+02 8.37097002e+01 1.24853121e+02 | 1.27849773e+02 8.37097002e+01 1.24853121e+02 4 -1.17440483e+02 -1.38015791e+02 -7.44567248e+01 | -1.17440483e+02 -1.38015791e+02 -7.44567248e+01 5 2.16332660e+01 1.72053499e+02 -1.61660637e+02 | 2.16332660e+01 1.72053499e+02 -1.61660637e+02 6 -3.20425567e+01 -1.17747408e+02 1.11264241e+02 | -3.20425567e+01 -1.17747408e+02 1.11264241e+02 7 1.27849773e+02 8.37097002e+01 1.24853121e+02 | 1.27849773e+02 8.37097002e+01 1.24853121e+02 8 -1.17440483e+02 -1.38015791e+02 -7.44567248e+01 | -1.17440483e+02 -1.38015791e+02 -7.44567248e+01 9 2.16332660e+01 1.72053499e+02 -1.61660637e+02 | 2.16332660e+01 1.72053499e+02 -1.61660637e+02 10 -3.20425567e+01 -1.17747408e+02 1.11264241e+02 | -3.20425567e+01 -1.17747408e+02 1.11264241e+02 11 1.27849773e+02 8.37097002e+01 1.24853121e+02 | 1.27849773e+02 8.37097002e+01 1.24853121e+02 12 -1.17440483e+02 -1.38015791e+02 -7.44567248e+01 | -1.17440483e+02 -1.38015791e+02 -7.44567248e+01 13 2.16332660e+01 1.72053499e+02 -1.61660637e+02 | 2.16332660e+01 1.72053499e+02 -1.61660637e+02 14 -3.20425567e+01 -1.17747408e+02 1.11264241e+02 | -3.20425567e+01 -1.17747408e+02 1.11264241e+02 15 1.27849773e+02 8.37097002e+01 1.24853121e+02 | 1.27849773e+02 8.37097002e+01 1.24853121e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TFT (Configuration in file "config-Cd-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 174.982163858328 2^p V(r_1,...,r_N) = 174.98216385832828 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.03798343e+02 -8.25310234e+01 -1.14102861e+01 | 1.03798343e+02 -8.25310234e+01 -1.14102861e+01 1 -7.27485816e+01 9.55539321e+01 1.51235881e+01 | -7.27485816e+01 9.55539321e+01 1.51235881e+01 2 -4.38550576e+01 -4.46308440e+01 2.38738169e+01 | -4.38550576e+01 -4.46308440e+01 2.38738169e+01 3 1.28052957e+01 3.16079353e+01 -2.75871189e+01 | 1.28052957e+01 3.16079353e+01 -2.75871189e+01 4 1.03798343e+02 -8.25310234e+01 -1.14102861e+01 | 1.03798343e+02 -8.25310234e+01 -1.14102861e+01 5 -7.27485816e+01 9.55539321e+01 1.51235881e+01 | -7.27485816e+01 9.55539321e+01 1.51235881e+01 6 -4.38550576e+01 -4.46308440e+01 2.38738169e+01 | -4.38550576e+01 -4.46308440e+01 2.38738169e+01 7 1.28052957e+01 3.16079353e+01 -2.75871189e+01 | 1.28052957e+01 3.16079353e+01 -2.75871189e+01 8 1.03798343e+02 -8.25310234e+01 -1.14102861e+01 | 1.03798343e+02 -8.25310234e+01 -1.14102861e+01 9 -7.27485816e+01 9.55539321e+01 1.51235881e+01 | -7.27485816e+01 9.55539321e+01 1.51235881e+01 10 -4.38550576e+01 -4.46308440e+01 2.38738169e+01 | -4.38550576e+01 -4.46308440e+01 2.38738169e+01 11 1.28052957e+01 3.16079353e+01 -2.75871189e+01 | 1.28052957e+01 3.16079353e+01 -2.75871189e+01 12 1.03798343e+02 -8.25310234e+01 -1.14102861e+01 | 1.03798343e+02 -8.25310234e+01 -1.14102861e+01 13 -7.27485816e+01 9.55539321e+01 1.51235881e+01 | -7.27485816e+01 9.55539321e+01 1.51235881e+01 14 -4.38550576e+01 -4.46308440e+01 2.38738169e+01 | -4.38550576e+01 -4.46308440e+01 2.38738169e+01 15 1.28052957e+01 3.16079353e+01 -2.75871189e+01 | 1.28052957e+01 3.16079353e+01 -2.75871189e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = TFF (Configuration in file "config-Cd-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 27.847731255460424 2^p V(r_1,...,r_N) = 27.8477312554604 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.62652636e+01 -2.54911851e+01 -2.53523338e+01 | -2.62652636e+01 -2.54911851e+01 -2.53523338e+01 1 1.08782567e+01 2.54559370e+01 -1.32153332e+01 | 1.08782567e+01 2.54559370e+01 -1.32153332e+01 2 2.21403470e+01 -1.73383659e+01 2.80320501e+01 | 2.21403470e+01 -1.73383659e+01 2.80320501e+01 3 -6.75334010e+00 1.73736140e+01 1.05356169e+01 | -6.75334010e+00 1.73736140e+01 1.05356169e+01 4 -2.62652636e+01 -2.54911851e+01 -2.53523338e+01 | -2.62652636e+01 -2.54911851e+01 -2.53523338e+01 5 1.08782567e+01 2.54559370e+01 -1.32153332e+01 | 1.08782567e+01 2.54559370e+01 -1.32153332e+01 6 2.21403470e+01 -1.73383659e+01 2.80320501e+01 | 2.21403470e+01 -1.73383659e+01 2.80320501e+01 7 -6.75334010e+00 1.73736140e+01 1.05356169e+01 | -6.75334010e+00 1.73736140e+01 1.05356169e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FTT (Configuration in file "config-Cd-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 342.41309614030797 2^p V(r_1,...,r_N) = 342.4130961403065 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.68180622e+02 -1.58362117e+02 -1.38004507e+02 | -2.68180622e+02 -1.58362117e+02 -1.38004507e+02 1 1.80064546e+02 1.38405815e+02 -8.77891566e+01 | 1.80064546e+02 1.38405815e+02 -8.77891566e+01 2 1.51336375e+02 -3.73994487e+01 1.28923282e+02 | 1.51336375e+02 -3.73994487e+01 1.28923282e+02 3 -6.32202991e+01 5.73557509e+01 9.68703815e+01 | -6.32202991e+01 5.73557509e+01 9.68703815e+01 4 -2.68180622e+02 -1.58362117e+02 -1.38004507e+02 | -2.68180622e+02 -1.58362117e+02 -1.38004507e+02 5 1.80064546e+02 1.38405815e+02 -8.77891566e+01 | 1.80064546e+02 1.38405815e+02 -8.77891566e+01 6 1.51336375e+02 -3.73994487e+01 1.28923282e+02 | 1.51336375e+02 -3.73994487e+01 1.28923282e+02 7 -6.32202991e+01 5.73557509e+01 9.68703815e+01 | -6.32202991e+01 5.73557509e+01 9.68703815e+01 8 -2.68180622e+02 -1.58362117e+02 -1.38004507e+02 | -2.68180622e+02 -1.58362117e+02 -1.38004507e+02 9 1.80064546e+02 1.38405815e+02 -8.77891566e+01 | 1.80064546e+02 1.38405815e+02 -8.77891566e+01 10 1.51336375e+02 -3.73994487e+01 1.28923282e+02 | 1.51336375e+02 -3.73994487e+01 1.28923282e+02 11 -6.32202991e+01 5.73557509e+01 9.68703815e+01 | -6.32202991e+01 5.73557509e+01 9.68703815e+01 12 -2.68180622e+02 -1.58362117e+02 -1.38004507e+02 | -2.68180622e+02 -1.58362117e+02 -1.38004507e+02 13 1.80064546e+02 1.38405815e+02 -8.77891566e+01 | 1.80064546e+02 1.38405815e+02 -8.77891566e+01 14 1.51336375e+02 -3.73994487e+01 1.28923282e+02 | 1.51336375e+02 -3.73994487e+01 1.28923282e+02 15 -6.32202991e+01 5.73557509e+01 9.68703815e+01 | -6.32202991e+01 5.73557509e+01 9.68703815e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FTF (Configuration in file "config-Cd-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 94.89772690613898 2^p V(r_1,...,r_N) = 94.89772690613914 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.96610855e+01 -5.12946718e+01 -6.54032044e+01 | -1.96610855e+01 -5.12946718e+01 -6.54032044e+01 1 1.55095420e+01 1.31706154e+02 -1.32211147e+02 | 1.55095420e+01 1.31706154e+02 -1.32211147e+02 2 3.33278466e+01 -1.45533074e+02 1.30134152e+02 | 3.33278466e+01 -1.45533074e+02 1.30134152e+02 3 -2.91763031e+01 6.51215923e+01 6.74801995e+01 | -2.91763031e+01 6.51215923e+01 6.74801995e+01 4 -1.96610855e+01 -5.12946718e+01 -6.54032044e+01 | -1.96610855e+01 -5.12946718e+01 -6.54032044e+01 5 1.55095420e+01 1.31706154e+02 -1.32211147e+02 | 1.55095420e+01 1.31706154e+02 -1.32211147e+02 6 3.33278466e+01 -1.45533074e+02 1.30134152e+02 | 3.33278466e+01 -1.45533074e+02 1.30134152e+02 7 -2.91763031e+01 6.51215923e+01 6.74801995e+01 | -2.91763031e+01 6.51215923e+01 6.74801995e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cd, PBC = FFT (Configuration in file "config-Cd-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 51.62019113324475 2^p V(r_1,...,r_N) = 51.62019113324476 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.50695779e+01 -7.17193218e+01 4.72871124e+01 | -1.50695779e+01 -7.17193218e+01 4.72871124e+01 1 1.72224209e+01 5.14817155e+01 -2.73279226e+01 | 1.72224209e+01 5.14817155e+01 -2.73279226e+01 2 1.76056559e+01 -4.19837580e+01 3.04118266e+01 | 1.76056559e+01 -4.19837580e+01 3.04118266e+01 3 -1.97584989e+01 6.22213643e+01 -5.03710165e+01 | -1.97584989e+01 6.22213643e+01 -5.03710165e+01 4 -1.50695779e+01 -7.17193218e+01 4.72871124e+01 | -1.50695779e+01 -7.17193218e+01 4.72871124e+01 5 1.72224209e+01 5.14817155e+01 -2.73279226e+01 | 1.72224209e+01 5.14817155e+01 -2.73279226e+01 6 1.76056559e+01 -4.19837580e+01 3.04118266e+01 | 1.76056559e+01 -4.19837580e+01 3.04118266e+01 7 -1.97584989e+01 6.22213643e+01 -5.03710165e+01 | -1.97584989e+01 6.22213643e+01 -5.03710165e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce, PBC = TTT (Configuration in file "config-Ce-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2387064.919664565 2^p V(r_1,...,r_N) = 2387064.9196645445 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 | 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 1 -1.99572154e+05 1.23084081e+05 -2.14434339e+05 | -1.99572154e+05 1.23084081e+05 -2.14434339e+05 2 -4.52740745e+05 -3.37134491e+05 1.93207932e+05 | -4.52740745e+05 -3.37134491e+05 1.93207932e+05 3 4.13198186e+05 5.10867458e+05 3.06640397e+05 | 4.13198186e+05 5.10867458e+05 3.06640397e+05 4 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 | 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 5 -1.99572154e+05 1.23084081e+05 -2.14434339e+05 | -1.99572154e+05 1.23084081e+05 -2.14434339e+05 6 -4.52740745e+05 -3.37134491e+05 1.93207932e+05 | -4.52740745e+05 -3.37134491e+05 1.93207932e+05 7 4.13198186e+05 5.10867458e+05 3.06640397e+05 | 4.13198186e+05 5.10867458e+05 3.06640397e+05 8 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 | 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 9 -1.99572154e+05 1.23084081e+05 -2.14434339e+05 | -1.99572154e+05 1.23084081e+05 -2.14434339e+05 10 -4.52740745e+05 -3.37134491e+05 1.93207932e+05 | -4.52740745e+05 -3.37134491e+05 1.93207932e+05 11 4.13198186e+05 5.10867458e+05 3.06640397e+05 | 4.13198186e+05 5.10867458e+05 3.06640397e+05 12 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 | 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 13 -1.99572154e+05 1.23084081e+05 -2.14434339e+05 | -1.99572154e+05 1.23084081e+05 -2.14434339e+05 14 -4.52740745e+05 -3.37134491e+05 1.93207932e+05 | -4.52740745e+05 -3.37134491e+05 1.93207932e+05 15 4.13198186e+05 5.10867458e+05 3.06640397e+05 | 4.13198186e+05 5.10867458e+05 3.06640397e+05 16 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 | 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 17 -1.99572154e+05 1.23084081e+05 -2.14434339e+05 | -1.99572154e+05 1.23084081e+05 -2.14434339e+05 18 -4.52740745e+05 -3.37134491e+05 1.93207932e+05 | -4.52740745e+05 -3.37134491e+05 1.93207932e+05 19 4.13198186e+05 5.10867458e+05 3.06640397e+05 | 4.13198186e+05 5.10867458e+05 3.06640397e+05 20 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 | 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 21 -1.99572154e+05 1.23084081e+05 -2.14434339e+05 | -1.99572154e+05 1.23084081e+05 -2.14434339e+05 22 -4.52740745e+05 -3.37134491e+05 1.93207932e+05 | -4.52740745e+05 -3.37134491e+05 1.93207932e+05 23 4.13198186e+05 5.10867458e+05 3.06640397e+05 | 4.13198186e+05 5.10867458e+05 3.06640397e+05 24 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 | 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 25 -1.99572154e+05 1.23084081e+05 -2.14434339e+05 | -1.99572154e+05 1.23084081e+05 -2.14434339e+05 26 -4.52740745e+05 -3.37134491e+05 1.93207932e+05 | -4.52740745e+05 -3.37134491e+05 1.93207932e+05 27 4.13198186e+05 5.10867458e+05 3.06640397e+05 | 4.13198186e+05 5.10867458e+05 3.06640397e+05 28 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 | 2.39114713e+05 -2.96817048e+05 -2.85413990e+05 29 -1.99572154e+05 1.23084081e+05 -2.14434339e+05 | -1.99572154e+05 1.23084081e+05 -2.14434339e+05 30 -4.52740745e+05 -3.37134491e+05 1.93207932e+05 | -4.52740745e+05 -3.37134491e+05 1.93207932e+05 31 4.13198186e+05 5.10867458e+05 3.06640397e+05 | 4.13198186e+05 5.10867458e+05 3.06640397e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce, PBC = TTF (Configuration in file "config-Ce-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3427406.953772061 2^p V(r_1,...,r_N) = 3427406.95377207 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.46751445e+06 1.25634974e+05 -2.28783105e+06 | -2.46751445e+06 1.25634974e+05 -2.28783105e+06 1 4.10665482e+05 -1.10231169e+06 -1.17442349e+06 | 4.10665482e+05 -1.10231169e+06 -1.17442349e+06 2 2.48800263e+06 5.05799185e+05 2.65844512e+06 | 2.48800263e+06 5.05799185e+05 2.65844512e+06 3 -4.31153663e+05 4.70877533e+05 8.03809418e+05 | -4.31153663e+05 4.70877533e+05 8.03809418e+05 4 -2.46751445e+06 1.25634974e+05 -2.28783105e+06 | -2.46751445e+06 1.25634974e+05 -2.28783105e+06 5 4.10665482e+05 -1.10231169e+06 -1.17442349e+06 | 4.10665482e+05 -1.10231169e+06 -1.17442349e+06 6 2.48800263e+06 5.05799185e+05 2.65844512e+06 | 2.48800263e+06 5.05799185e+05 2.65844512e+06 7 -4.31153663e+05 4.70877533e+05 8.03809418e+05 | -4.31153663e+05 4.70877533e+05 8.03809418e+05 8 -2.46751445e+06 1.25634974e+05 -2.28783105e+06 | -2.46751445e+06 1.25634974e+05 -2.28783105e+06 9 4.10665482e+05 -1.10231169e+06 -1.17442349e+06 | 4.10665482e+05 -1.10231169e+06 -1.17442349e+06 10 2.48800263e+06 5.05799185e+05 2.65844512e+06 | 2.48800263e+06 5.05799185e+05 2.65844512e+06 11 -4.31153663e+05 4.70877533e+05 8.03809418e+05 | -4.31153663e+05 4.70877533e+05 8.03809418e+05 12 -2.46751445e+06 1.25634974e+05 -2.28783105e+06 | -2.46751445e+06 1.25634974e+05 -2.28783105e+06 13 4.10665482e+05 -1.10231169e+06 -1.17442349e+06 | 4.10665482e+05 -1.10231169e+06 -1.17442349e+06 14 2.48800263e+06 5.05799185e+05 2.65844512e+06 | 2.48800263e+06 5.05799185e+05 2.65844512e+06 15 -4.31153663e+05 4.70877533e+05 8.03809418e+05 | -4.31153663e+05 4.70877533e+05 8.03809418e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce, PBC = TFT (Configuration in file "config-Ce-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 838683.5651798114 2^p V(r_1,...,r_N) = 838683.5651798197 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.31543174e+05 -6.15914074e+04 1.84110823e+05 | -3.31543174e+05 -6.15914074e+04 1.84110823e+05 1 -2.61348416e+05 1.67721003e+05 3.66133570e+05 | -2.61348416e+05 1.67721003e+05 3.66133570e+05 2 2.99692427e+05 -1.64992318e+05 -2.55749042e+05 | 2.99692427e+05 -1.64992318e+05 -2.55749042e+05 3 2.93199163e+05 5.88627223e+04 -2.94495351e+05 | 2.93199163e+05 5.88627223e+04 -2.94495351e+05 4 -3.31543174e+05 -6.15914074e+04 1.84110823e+05 | -3.31543174e+05 -6.15914074e+04 1.84110823e+05 5 -2.61348416e+05 1.67721003e+05 3.66133570e+05 | -2.61348416e+05 1.67721003e+05 3.66133570e+05 6 2.99692427e+05 -1.64992318e+05 -2.55749042e+05 | 2.99692427e+05 -1.64992318e+05 -2.55749042e+05 7 2.93199163e+05 5.88627223e+04 -2.94495351e+05 | 2.93199163e+05 5.88627223e+04 -2.94495351e+05 8 -3.31543174e+05 -6.15914074e+04 1.84110823e+05 | -3.31543174e+05 -6.15914074e+04 1.84110823e+05 9 -2.61348416e+05 1.67721003e+05 3.66133570e+05 | -2.61348416e+05 1.67721003e+05 3.66133570e+05 10 2.99692427e+05 -1.64992318e+05 -2.55749042e+05 | 2.99692427e+05 -1.64992318e+05 -2.55749042e+05 11 2.93199163e+05 5.88627223e+04 -2.94495351e+05 | 2.93199163e+05 5.88627223e+04 -2.94495351e+05 12 -3.31543174e+05 -6.15914074e+04 1.84110823e+05 | -3.31543174e+05 -6.15914074e+04 1.84110823e+05 13 -2.61348416e+05 1.67721003e+05 3.66133570e+05 | -2.61348416e+05 1.67721003e+05 3.66133570e+05 14 2.99692427e+05 -1.64992318e+05 -2.55749042e+05 | 2.99692427e+05 -1.64992318e+05 -2.55749042e+05 15 2.93199163e+05 5.88627223e+04 -2.94495351e+05 | 2.93199163e+05 5.88627223e+04 -2.94495351e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce, PBC = TFF (Configuration in file "config-Ce-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 234545.97087881414 2^p V(r_1,...,r_N) = 234545.97087881423 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.79407999e+04 -1.12999768e+05 -9.21066285e+04 | -6.79407999e+04 -1.12999768e+05 -9.21066285e+04 1 4.97278657e+04 1.20490098e+05 -8.89158900e+04 | 4.97278657e+04 1.20490098e+05 -8.89158900e+04 2 -3.94122967e+04 -2.56841886e+05 1.05576557e+05 | -3.94122967e+04 -2.56841886e+05 1.05576557e+05 3 5.76252310e+04 2.49351556e+05 7.54459617e+04 | 5.76252310e+04 2.49351556e+05 7.54459617e+04 4 -6.79407999e+04 -1.12999768e+05 -9.21066285e+04 | -6.79407999e+04 -1.12999768e+05 -9.21066285e+04 5 4.97278657e+04 1.20490098e+05 -8.89158900e+04 | 4.97278657e+04 1.20490098e+05 -8.89158900e+04 6 -3.94122967e+04 -2.56841886e+05 1.05576557e+05 | -3.94122967e+04 -2.56841886e+05 1.05576557e+05 7 5.76252310e+04 2.49351556e+05 7.54459617e+04 | 5.76252310e+04 2.49351556e+05 7.54459617e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce, PBC = FTT (Configuration in file "config-Ce-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1556350.9702146607 2^p V(r_1,...,r_N) = 1556350.970214665 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.80808053e+05 -1.14947300e+06 1.01852684e+06 | -3.80808053e+05 -1.14947300e+06 1.01852684e+06 1 3.76934035e+05 1.40459623e+05 1.94426603e+05 | 3.76934035e+05 1.40459623e+05 1.94426603e+05 2 2.81863359e+05 -2.72195376e+05 -4.12832821e+04 | 2.81863359e+05 -2.72195376e+05 -4.12832821e+04 3 -2.77989341e+05 1.28120875e+06 -1.17167017e+06 | -2.77989341e+05 1.28120875e+06 -1.17167017e+06 4 -3.80808053e+05 -1.14947300e+06 1.01852684e+06 | -3.80808053e+05 -1.14947300e+06 1.01852684e+06 5 3.76934035e+05 1.40459623e+05 1.94426603e+05 | 3.76934035e+05 1.40459623e+05 1.94426603e+05 6 2.81863359e+05 -2.72195376e+05 -4.12832821e+04 | 2.81863359e+05 -2.72195376e+05 -4.12832821e+04 7 -2.77989341e+05 1.28120875e+06 -1.17167017e+06 | -2.77989341e+05 1.28120875e+06 -1.17167017e+06 8 -3.80808053e+05 -1.14947300e+06 1.01852684e+06 | -3.80808053e+05 -1.14947300e+06 1.01852684e+06 9 3.76934035e+05 1.40459623e+05 1.94426603e+05 | 3.76934035e+05 1.40459623e+05 1.94426603e+05 10 2.81863359e+05 -2.72195376e+05 -4.12832821e+04 | 2.81863359e+05 -2.72195376e+05 -4.12832821e+04 11 -2.77989341e+05 1.28120875e+06 -1.17167017e+06 | -2.77989341e+05 1.28120875e+06 -1.17167017e+06 12 -3.80808053e+05 -1.14947300e+06 1.01852684e+06 | -3.80808053e+05 -1.14947300e+06 1.01852684e+06 13 3.76934035e+05 1.40459623e+05 1.94426603e+05 | 3.76934035e+05 1.40459623e+05 1.94426603e+05 14 2.81863359e+05 -2.72195376e+05 -4.12832821e+04 | 2.81863359e+05 -2.72195376e+05 -4.12832821e+04 15 -2.77989341e+05 1.28120875e+06 -1.17167017e+06 | -2.77989341e+05 1.28120875e+06 -1.17167017e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce, PBC = FTF (Configuration in file "config-Ce-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 343191.4458041067 2^p V(r_1,...,r_N) = 343191.4458041067 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.72681339e+05 4.07581138e+05 -4.15509286e+05 | -1.72681339e+05 4.07581138e+05 -4.15509286e+05 1 2.05050218e+05 -8.04609049e+04 -1.18004402e+05 | 2.05050218e+05 -8.04609049e+04 -1.18004402e+05 2 1.52794534e+05 -5.07385740e+04 1.32415999e+05 | 1.52794534e+05 -5.07385740e+04 1.32415999e+05 3 -1.85163413e+05 -2.76381659e+05 4.01097690e+05 | -1.85163413e+05 -2.76381659e+05 4.01097690e+05 4 -1.72681339e+05 4.07581138e+05 -4.15509286e+05 | -1.72681339e+05 4.07581138e+05 -4.15509286e+05 5 2.05050218e+05 -8.04609049e+04 -1.18004402e+05 | 2.05050218e+05 -8.04609049e+04 -1.18004402e+05 6 1.52794534e+05 -5.07385740e+04 1.32415999e+05 | 1.52794534e+05 -5.07385740e+04 1.32415999e+05 7 -1.85163413e+05 -2.76381659e+05 4.01097690e+05 | -1.85163413e+05 -2.76381659e+05 4.01097690e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ce, PBC = FFT (Configuration in file "config-Ce-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 306272.5319199751 2^p V(r_1,...,r_N) = 306272.5319199754 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.81408619e+05 -2.84376288e+05 -1.25414985e+05 | -1.81408619e+05 -2.84376288e+05 -1.25414985e+05 1 2.39054344e+05 2.86742118e+05 -1.61744090e+05 | 2.39054344e+05 2.86742118e+05 -1.61744090e+05 2 1.28024658e+05 -1.95860774e+05 9.56267063e+04 | 1.28024658e+05 -1.95860774e+05 9.56267063e+04 3 -1.85670384e+05 1.93494944e+05 1.91532368e+05 | -1.85670384e+05 1.93494944e+05 1.91532368e+05 4 -1.81408619e+05 -2.84376288e+05 -1.25414985e+05 | -1.81408619e+05 -2.84376288e+05 -1.25414985e+05 5 2.39054344e+05 2.86742118e+05 -1.61744090e+05 | 2.39054344e+05 2.86742118e+05 -1.61744090e+05 6 1.28024658e+05 -1.95860774e+05 9.56267063e+04 | 1.28024658e+05 -1.95860774e+05 9.56267063e+04 7 -1.85670384e+05 1.93494944e+05 1.91532368e+05 | -1.85670384e+05 1.93494944e+05 1.91532368e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cf, PBC = TTT (Configuration in file "config-Cf-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 52962.71886531544 2^p V(r_1,...,r_N) = 52962.71886531616 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.42627955e+03 3.02164036e+03 3.28938384e+03 | 2.42627955e+03 3.02164036e+03 3.28938384e+03 1 3.25977624e+03 -2.08948897e+03 8.25022766e+03 | 3.25977624e+03 -2.08948897e+03 8.25022766e+03 2 -2.14076530e+03 7.67765019e+03 -4.97136614e+03 | -2.14076530e+03 7.67765019e+03 -4.97136614e+03 3 -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 | -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 4 2.42627955e+03 3.02164036e+03 3.28938384e+03 | 2.42627955e+03 3.02164036e+03 3.28938384e+03 5 3.25977624e+03 -2.08948897e+03 8.25022766e+03 | 3.25977624e+03 -2.08948897e+03 8.25022766e+03 6 -2.14076530e+03 7.67765019e+03 -4.97136614e+03 | -2.14076530e+03 7.67765019e+03 -4.97136614e+03 7 -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 | -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 8 2.42627955e+03 3.02164036e+03 3.28938384e+03 | 2.42627955e+03 3.02164036e+03 3.28938384e+03 9 3.25977624e+03 -2.08948897e+03 8.25022766e+03 | 3.25977624e+03 -2.08948897e+03 8.25022766e+03 10 -2.14076530e+03 7.67765019e+03 -4.97136614e+03 | -2.14076530e+03 7.67765019e+03 -4.97136614e+03 11 -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 | -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 12 2.42627955e+03 3.02164036e+03 3.28938384e+03 | 2.42627955e+03 3.02164036e+03 3.28938384e+03 13 3.25977624e+03 -2.08948897e+03 8.25022766e+03 | 3.25977624e+03 -2.08948897e+03 8.25022766e+03 14 -2.14076530e+03 7.67765019e+03 -4.97136614e+03 | -2.14076530e+03 7.67765019e+03 -4.97136614e+03 15 -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 | -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 16 2.42627955e+03 3.02164036e+03 3.28938384e+03 | 2.42627955e+03 3.02164036e+03 3.28938384e+03 17 3.25977624e+03 -2.08948897e+03 8.25022766e+03 | 3.25977624e+03 -2.08948897e+03 8.25022766e+03 18 -2.14076530e+03 7.67765019e+03 -4.97136614e+03 | -2.14076530e+03 7.67765019e+03 -4.97136614e+03 19 -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 | -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 20 2.42627955e+03 3.02164036e+03 3.28938384e+03 | 2.42627955e+03 3.02164036e+03 3.28938384e+03 21 3.25977624e+03 -2.08948897e+03 8.25022766e+03 | 3.25977624e+03 -2.08948897e+03 8.25022766e+03 22 -2.14076530e+03 7.67765019e+03 -4.97136614e+03 | -2.14076530e+03 7.67765019e+03 -4.97136614e+03 23 -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 | -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 24 2.42627955e+03 3.02164036e+03 3.28938384e+03 | 2.42627955e+03 3.02164036e+03 3.28938384e+03 25 3.25977624e+03 -2.08948897e+03 8.25022766e+03 | 3.25977624e+03 -2.08948897e+03 8.25022766e+03 26 -2.14076530e+03 7.67765019e+03 -4.97136614e+03 | -2.14076530e+03 7.67765019e+03 -4.97136614e+03 27 -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 | -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 28 2.42627955e+03 3.02164036e+03 3.28938384e+03 | 2.42627955e+03 3.02164036e+03 3.28938384e+03 29 3.25977624e+03 -2.08948897e+03 8.25022766e+03 | 3.25977624e+03 -2.08948897e+03 8.25022766e+03 30 -2.14076530e+03 7.67765019e+03 -4.97136614e+03 | -2.14076530e+03 7.67765019e+03 -4.97136614e+03 31 -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 | -3.54529048e+03 -8.60980159e+03 -6.56824536e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cf, PBC = TTF (Configuration in file "config-Cf-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 26320.322527063097 2^p V(r_1,...,r_N) = 26320.322527063076 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.04425962e+04 1.15298624e+04 -1.63769250e+04 | -1.04425962e+04 1.15298624e+04 -1.63769250e+04 1 5.33900682e+03 -7.43531810e+03 -4.11016827e+03 | 5.33900682e+03 -7.43531810e+03 -4.11016827e+03 2 8.22907388e+03 4.86088514e+03 1.12611843e+04 | 8.22907388e+03 4.86088514e+03 1.12611843e+04 3 -3.12548452e+03 -8.95542941e+03 9.22590895e+03 | -3.12548452e+03 -8.95542941e+03 9.22590895e+03 4 -1.04425962e+04 1.15298624e+04 -1.63769250e+04 | -1.04425962e+04 1.15298624e+04 -1.63769250e+04 5 5.33900682e+03 -7.43531810e+03 -4.11016827e+03 | 5.33900682e+03 -7.43531810e+03 -4.11016827e+03 6 8.22907388e+03 4.86088514e+03 1.12611843e+04 | 8.22907388e+03 4.86088514e+03 1.12611843e+04 7 -3.12548452e+03 -8.95542941e+03 9.22590895e+03 | -3.12548452e+03 -8.95542941e+03 9.22590895e+03 8 -1.04425962e+04 1.15298624e+04 -1.63769250e+04 | -1.04425962e+04 1.15298624e+04 -1.63769250e+04 9 5.33900682e+03 -7.43531810e+03 -4.11016827e+03 | 5.33900682e+03 -7.43531810e+03 -4.11016827e+03 10 8.22907388e+03 4.86088514e+03 1.12611843e+04 | 8.22907388e+03 4.86088514e+03 1.12611843e+04 11 -3.12548452e+03 -8.95542941e+03 9.22590895e+03 | -3.12548452e+03 -8.95542941e+03 9.22590895e+03 12 -1.04425962e+04 1.15298624e+04 -1.63769250e+04 | -1.04425962e+04 1.15298624e+04 -1.63769250e+04 13 5.33900682e+03 -7.43531810e+03 -4.11016827e+03 | 5.33900682e+03 -7.43531810e+03 -4.11016827e+03 14 8.22907388e+03 4.86088514e+03 1.12611843e+04 | 8.22907388e+03 4.86088514e+03 1.12611843e+04 15 -3.12548452e+03 -8.95542941e+03 9.22590895e+03 | -3.12548452e+03 -8.95542941e+03 9.22590895e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cf, PBC = TFT (Configuration in file "config-Cf-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 60279.815831164524 2^p V(r_1,...,r_N) = 60279.81583116442 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.63926094e+04 -1.63700448e+04 2.64653601e+04 | -2.63926094e+04 -1.63700448e+04 2.64653601e+04 1 1.22118651e+04 1.47540744e+04 1.00020292e+04 | 1.22118651e+04 1.47540744e+04 1.00020292e+04 2 4.66476442e+04 -3.13923248e+04 -2.08082932e+04 | 4.66476442e+04 -3.13923248e+04 -2.08082932e+04 3 -3.24668998e+04 3.30082952e+04 -1.56590961e+04 | -3.24668998e+04 3.30082952e+04 -1.56590961e+04 4 -2.63926094e+04 -1.63700448e+04 2.64653601e+04 | -2.63926094e+04 -1.63700448e+04 2.64653601e+04 5 1.22118651e+04 1.47540744e+04 1.00020292e+04 | 1.22118651e+04 1.47540744e+04 1.00020292e+04 6 4.66476442e+04 -3.13923248e+04 -2.08082932e+04 | 4.66476442e+04 -3.13923248e+04 -2.08082932e+04 7 -3.24668998e+04 3.30082952e+04 -1.56590961e+04 | -3.24668998e+04 3.30082952e+04 -1.56590961e+04 8 -2.63926094e+04 -1.63700448e+04 2.64653601e+04 | -2.63926094e+04 -1.63700448e+04 2.64653601e+04 9 1.22118651e+04 1.47540744e+04 1.00020292e+04 | 1.22118651e+04 1.47540744e+04 1.00020292e+04 10 4.66476442e+04 -3.13923248e+04 -2.08082932e+04 | 4.66476442e+04 -3.13923248e+04 -2.08082932e+04 11 -3.24668998e+04 3.30082952e+04 -1.56590961e+04 | -3.24668998e+04 3.30082952e+04 -1.56590961e+04 12 -2.63926094e+04 -1.63700448e+04 2.64653601e+04 | -2.63926094e+04 -1.63700448e+04 2.64653601e+04 13 1.22118651e+04 1.47540744e+04 1.00020292e+04 | 1.22118651e+04 1.47540744e+04 1.00020292e+04 14 4.66476442e+04 -3.13923248e+04 -2.08082932e+04 | 4.66476442e+04 -3.13923248e+04 -2.08082932e+04 15 -3.24668998e+04 3.30082952e+04 -1.56590961e+04 | -3.24668998e+04 3.30082952e+04 -1.56590961e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cf, PBC = TFF (Configuration in file "config-Cf-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19279.836555912563 2^p V(r_1,...,r_N) = 19279.83655591254 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.76512883e+04 -1.39798526e+04 -1.12313397e+04 | 1.76512883e+04 -1.39798526e+04 -1.12313397e+04 1 -9.63486183e+03 2.77885666e+04 -2.50989602e+04 | -9.63486183e+03 2.77885666e+04 -2.50989602e+04 2 -6.84152673e+03 -1.90886255e+04 3.15167924e+04 | -6.84152673e+03 -1.90886255e+04 3.15167924e+04 3 -1.17489975e+03 5.27991151e+03 4.81350755e+03 | -1.17489975e+03 5.27991151e+03 4.81350755e+03 4 1.76512883e+04 -1.39798526e+04 -1.12313397e+04 | 1.76512883e+04 -1.39798526e+04 -1.12313397e+04 5 -9.63486183e+03 2.77885666e+04 -2.50989602e+04 | -9.63486183e+03 2.77885666e+04 -2.50989602e+04 6 -6.84152673e+03 -1.90886255e+04 3.15167924e+04 | -6.84152673e+03 -1.90886255e+04 3.15167924e+04 7 -1.17489975e+03 5.27991151e+03 4.81350755e+03 | -1.17489975e+03 5.27991151e+03 4.81350755e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cf, PBC = FTT (Configuration in file "config-Cf-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 21210.42473302852 2^p V(r_1,...,r_N) = 21210.424733028554 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.90042830e+03 6.34242550e+03 1.59135814e+03 | -6.90042830e+03 6.34242550e+03 1.59135814e+03 1 8.57743636e+03 2.08719085e+03 -1.17578363e+03 | 8.57743636e+03 2.08719085e+03 -1.17578363e+03 2 4.65278717e+03 -4.35601470e+03 6.78759658e+03 | 4.65278717e+03 -4.35601470e+03 6.78759658e+03 3 -6.32979524e+03 -4.07360164e+03 -7.20317109e+03 | -6.32979524e+03 -4.07360164e+03 -7.20317109e+03 4 -6.90042830e+03 6.34242550e+03 1.59135814e+03 | -6.90042830e+03 6.34242550e+03 1.59135814e+03 5 8.57743636e+03 2.08719085e+03 -1.17578363e+03 | 8.57743636e+03 2.08719085e+03 -1.17578363e+03 6 4.65278717e+03 -4.35601470e+03 6.78759658e+03 | 4.65278717e+03 -4.35601470e+03 6.78759658e+03 7 -6.32979524e+03 -4.07360164e+03 -7.20317109e+03 | -6.32979524e+03 -4.07360164e+03 -7.20317109e+03 8 -6.90042830e+03 6.34242550e+03 1.59135814e+03 | -6.90042830e+03 6.34242550e+03 1.59135814e+03 9 8.57743636e+03 2.08719085e+03 -1.17578363e+03 | 8.57743636e+03 2.08719085e+03 -1.17578363e+03 10 4.65278717e+03 -4.35601470e+03 6.78759658e+03 | 4.65278717e+03 -4.35601470e+03 6.78759658e+03 11 -6.32979524e+03 -4.07360164e+03 -7.20317109e+03 | -6.32979524e+03 -4.07360164e+03 -7.20317109e+03 12 -6.90042830e+03 6.34242550e+03 1.59135814e+03 | -6.90042830e+03 6.34242550e+03 1.59135814e+03 13 8.57743636e+03 2.08719085e+03 -1.17578363e+03 | 8.57743636e+03 2.08719085e+03 -1.17578363e+03 14 4.65278717e+03 -4.35601470e+03 6.78759658e+03 | 4.65278717e+03 -4.35601470e+03 6.78759658e+03 15 -6.32979524e+03 -4.07360164e+03 -7.20317109e+03 | -6.32979524e+03 -4.07360164e+03 -7.20317109e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cf, PBC = FTF (Configuration in file "config-Cf-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 60343.96982915202 2^p V(r_1,...,r_N) = 60343.969829152054 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.12646691e+05 8.92824388e+04 -3.47213655e+04 | -1.12646691e+05 8.92824388e+04 -3.47213655e+04 1 9.14832891e+04 -8.43323809e+04 -4.36395472e+04 | 9.14832891e+04 -8.43323809e+04 -4.36395472e+04 2 4.31000683e+04 2.26779581e+04 4.44243052e+04 | 4.31000683e+04 2.26779581e+04 4.44243052e+04 3 -2.19366667e+04 -2.76280161e+04 3.39366074e+04 | -2.19366667e+04 -2.76280161e+04 3.39366074e+04 4 -1.12646691e+05 8.92824388e+04 -3.47213655e+04 | -1.12646691e+05 8.92824388e+04 -3.47213655e+04 5 9.14832891e+04 -8.43323809e+04 -4.36395472e+04 | 9.14832891e+04 -8.43323809e+04 -4.36395472e+04 6 4.31000683e+04 2.26779581e+04 4.44243052e+04 | 4.31000683e+04 2.26779581e+04 4.44243052e+04 7 -2.19366667e+04 -2.76280161e+04 3.39366074e+04 | -2.19366667e+04 -2.76280161e+04 3.39366074e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cf, PBC = FFT (Configuration in file "config-Cf-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12248.080222911185 2^p V(r_1,...,r_N) = 12248.080222911187 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.10437472e+04 -1.01019364e+04 1.27555087e+03 | -1.10437472e+04 -1.01019364e+04 1.27555087e+03 1 1.60263332e+04 1.06731821e+04 1.11747076e+04 | 1.60263332e+04 1.06731821e+04 1.11747076e+04 2 5.70961292e+03 -5.13618958e+03 -3.06426900e+03 | 5.70961292e+03 -5.13618958e+03 -3.06426900e+03 3 -1.06921989e+04 4.56494389e+03 -9.38598945e+03 | -1.06921989e+04 4.56494389e+03 -9.38598945e+03 4 -1.10437472e+04 -1.01019364e+04 1.27555087e+03 | -1.10437472e+04 -1.01019364e+04 1.27555087e+03 5 1.60263332e+04 1.06731821e+04 1.11747076e+04 | 1.60263332e+04 1.06731821e+04 1.11747076e+04 6 5.70961292e+03 -5.13618958e+03 -3.06426900e+03 | 5.70961292e+03 -5.13618958e+03 -3.06426900e+03 7 -1.06921989e+04 4.56494389e+03 -9.38598945e+03 | -1.06921989e+04 4.56494389e+03 -9.38598945e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = TTT (Configuration in file "config-Cl-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -610.7118612821654 2^p V(r_1,...,r_N) = -610.71186128217 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.06484747e+02 3.13190105e+01 -1.95145229e+02 | 2.06484747e+02 3.13190105e+01 -1.95145229e+02 1 -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 | -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 2 -2.56157538e+02 -7.32128060e+01 1.66638815e+02 | -2.56157538e+02 -7.32128060e+01 1.66638815e+02 3 1.33269265e+02 8.01679830e+01 7.34205499e+01 | 1.33269265e+02 8.01679830e+01 7.34205499e+01 4 2.06484747e+02 3.13190105e+01 -1.95145229e+02 | 2.06484747e+02 3.13190105e+01 -1.95145229e+02 5 -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 | -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 6 -2.56157538e+02 -7.32128060e+01 1.66638815e+02 | -2.56157538e+02 -7.32128060e+01 1.66638815e+02 7 1.33269265e+02 8.01679830e+01 7.34205499e+01 | 1.33269265e+02 8.01679830e+01 7.34205499e+01 8 2.06484747e+02 3.13190105e+01 -1.95145229e+02 | 2.06484747e+02 3.13190105e+01 -1.95145229e+02 9 -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 | -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 10 -2.56157538e+02 -7.32128060e+01 1.66638815e+02 | -2.56157538e+02 -7.32128060e+01 1.66638815e+02 11 1.33269265e+02 8.01679830e+01 7.34205499e+01 | 1.33269265e+02 8.01679830e+01 7.34205499e+01 12 2.06484747e+02 3.13190105e+01 -1.95145229e+02 | 2.06484747e+02 3.13190105e+01 -1.95145229e+02 13 -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 | -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 14 -2.56157538e+02 -7.32128060e+01 1.66638815e+02 | -2.56157538e+02 -7.32128060e+01 1.66638815e+02 15 1.33269265e+02 8.01679830e+01 7.34205499e+01 | 1.33269265e+02 8.01679830e+01 7.34205499e+01 16 2.06484747e+02 3.13190105e+01 -1.95145229e+02 | 2.06484747e+02 3.13190105e+01 -1.95145229e+02 17 -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 | -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 18 -2.56157538e+02 -7.32128060e+01 1.66638815e+02 | -2.56157538e+02 -7.32128060e+01 1.66638815e+02 19 1.33269265e+02 8.01679830e+01 7.34205499e+01 | 1.33269265e+02 8.01679830e+01 7.34205499e+01 20 2.06484747e+02 3.13190105e+01 -1.95145229e+02 | 2.06484747e+02 3.13190105e+01 -1.95145229e+02 21 -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 | -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 22 -2.56157538e+02 -7.32128060e+01 1.66638815e+02 | -2.56157538e+02 -7.32128060e+01 1.66638815e+02 23 1.33269265e+02 8.01679830e+01 7.34205499e+01 | 1.33269265e+02 8.01679830e+01 7.34205499e+01 24 2.06484747e+02 3.13190105e+01 -1.95145229e+02 | 2.06484747e+02 3.13190105e+01 -1.95145229e+02 25 -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 | -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 26 -2.56157538e+02 -7.32128060e+01 1.66638815e+02 | -2.56157538e+02 -7.32128060e+01 1.66638815e+02 27 1.33269265e+02 8.01679830e+01 7.34205499e+01 | 1.33269265e+02 8.01679830e+01 7.34205499e+01 28 2.06484747e+02 3.13190105e+01 -1.95145229e+02 | 2.06484747e+02 3.13190105e+01 -1.95145229e+02 29 -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 | -8.35964736e+01 -3.82741875e+01 -4.49141359e+01 30 -2.56157538e+02 -7.32128060e+01 1.66638815e+02 | -2.56157538e+02 -7.32128060e+01 1.66638815e+02 31 1.33269265e+02 8.01679830e+01 7.34205499e+01 | 1.33269265e+02 8.01679830e+01 7.34205499e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = TTF (Configuration in file "config-Cl-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -174.45109944881762 2^p V(r_1,...,r_N) = -174.45109944881904 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.89397405e+01 8.93268258e+01 -2.53410008e+01 | -9.89397405e+01 8.93268258e+01 -2.53410008e+01 1 1.73049412e+02 -1.45378734e+02 -9.84469892e+01 | 1.73049412e+02 -1.45378734e+02 -9.84469892e+01 2 4.13628121e+01 7.52652137e+01 7.09449504e+01 | 4.13628121e+01 7.52652137e+01 7.09449504e+01 3 -1.15472484e+02 -1.92133051e+01 5.28430396e+01 | -1.15472484e+02 -1.92133051e+01 5.28430396e+01 4 -9.89397405e+01 8.93268258e+01 -2.53410008e+01 | -9.89397405e+01 8.93268258e+01 -2.53410008e+01 5 1.73049412e+02 -1.45378734e+02 -9.84469892e+01 | 1.73049412e+02 -1.45378734e+02 -9.84469892e+01 6 4.13628121e+01 7.52652137e+01 7.09449504e+01 | 4.13628121e+01 7.52652137e+01 7.09449504e+01 7 -1.15472484e+02 -1.92133051e+01 5.28430396e+01 | -1.15472484e+02 -1.92133051e+01 5.28430396e+01 8 -9.89397405e+01 8.93268258e+01 -2.53410008e+01 | -9.89397405e+01 8.93268258e+01 -2.53410008e+01 9 1.73049412e+02 -1.45378734e+02 -9.84469892e+01 | 1.73049412e+02 -1.45378734e+02 -9.84469892e+01 10 4.13628121e+01 7.52652137e+01 7.09449504e+01 | 4.13628121e+01 7.52652137e+01 7.09449504e+01 11 -1.15472484e+02 -1.92133051e+01 5.28430396e+01 | -1.15472484e+02 -1.92133051e+01 5.28430396e+01 12 -9.89397405e+01 8.93268258e+01 -2.53410008e+01 | -9.89397405e+01 8.93268258e+01 -2.53410008e+01 13 1.73049412e+02 -1.45378734e+02 -9.84469892e+01 | 1.73049412e+02 -1.45378734e+02 -9.84469892e+01 14 4.13628121e+01 7.52652137e+01 7.09449504e+01 | 4.13628121e+01 7.52652137e+01 7.09449504e+01 15 -1.15472484e+02 -1.92133051e+01 5.28430396e+01 | -1.15472484e+02 -1.92133051e+01 5.28430396e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = TFT (Configuration in file "config-Cl-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -199.45863378152066 2^p V(r_1,...,r_N) = -199.45863378152185 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.68941746e+01 -2.37935479e+01 -1.44465991e+01 | -2.68941746e+01 -2.37935479e+01 -1.44465991e+01 1 1.55217913e+02 3.29806126e+01 1.13620649e+02 | 1.55217913e+02 3.29806126e+01 1.13620649e+02 2 -3.68481072e+01 -3.17074938e+01 1.31862083e+01 | -3.68481072e+01 -3.17074938e+01 1.31862083e+01 3 -9.14756311e+01 2.25204291e+01 -1.12360259e+02 | -9.14756311e+01 2.25204291e+01 -1.12360259e+02 4 -2.68941746e+01 -2.37935479e+01 -1.44465991e+01 | -2.68941746e+01 -2.37935479e+01 -1.44465991e+01 5 1.55217913e+02 3.29806126e+01 1.13620649e+02 | 1.55217913e+02 3.29806126e+01 1.13620649e+02 6 -3.68481072e+01 -3.17074938e+01 1.31862083e+01 | -3.68481072e+01 -3.17074938e+01 1.31862083e+01 7 -9.14756311e+01 2.25204291e+01 -1.12360259e+02 | -9.14756311e+01 2.25204291e+01 -1.12360259e+02 8 -2.68941746e+01 -2.37935479e+01 -1.44465991e+01 | -2.68941746e+01 -2.37935479e+01 -1.44465991e+01 9 1.55217913e+02 3.29806126e+01 1.13620649e+02 | 1.55217913e+02 3.29806126e+01 1.13620649e+02 10 -3.68481072e+01 -3.17074938e+01 1.31862083e+01 | -3.68481072e+01 -3.17074938e+01 1.31862083e+01 11 -9.14756311e+01 2.25204291e+01 -1.12360259e+02 | -9.14756311e+01 2.25204291e+01 -1.12360259e+02 12 -2.68941746e+01 -2.37935479e+01 -1.44465991e+01 | -2.68941746e+01 -2.37935479e+01 -1.44465991e+01 13 1.55217913e+02 3.29806126e+01 1.13620649e+02 | 1.55217913e+02 3.29806126e+01 1.13620649e+02 14 -3.68481072e+01 -3.17074938e+01 1.31862083e+01 | -3.68481072e+01 -3.17074938e+01 1.31862083e+01 15 -9.14756311e+01 2.25204291e+01 -1.12360259e+02 | -9.14756311e+01 2.25204291e+01 -1.12360259e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = TFF (Configuration in file "config-Cl-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.989517144211532 2^p V(r_1,...,r_N) = -6.989517144211403 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.31140119e+02 -1.64669872e+02 -7.98845862e+01 | 2.31140119e+02 -1.64669872e+02 -7.98845862e+01 1 -2.39310089e+02 1.98994686e+02 -9.26893411e+01 | -2.39310089e+02 1.98994686e+02 -9.26893411e+01 2 -6.61214192e+01 -5.44540490e+01 1.08963201e+02 | -6.61214192e+01 -5.44540490e+01 1.08963201e+02 3 7.42913888e+01 2.01292354e+01 6.36107261e+01 | 7.42913888e+01 2.01292354e+01 6.36107261e+01 4 2.31140119e+02 -1.64669872e+02 -7.98845862e+01 | 2.31140119e+02 -1.64669872e+02 -7.98845862e+01 5 -2.39310089e+02 1.98994686e+02 -9.26893411e+01 | -2.39310089e+02 1.98994686e+02 -9.26893411e+01 6 -6.61214192e+01 -5.44540490e+01 1.08963201e+02 | -6.61214192e+01 -5.44540490e+01 1.08963201e+02 7 7.42913888e+01 2.01292354e+01 6.36107261e+01 | 7.42913888e+01 2.01292354e+01 6.36107261e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = FTT (Configuration in file "config-Cl-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -152.19967283110807 2^p V(r_1,...,r_N) = -152.19967283110842 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.37643849e+02 2.19898298e+01 1.58914694e+02 | -1.37643849e+02 2.19898298e+01 1.58914694e+02 1 5.67803765e+01 -4.02861747e+01 2.43202534e+01 | 5.67803765e+01 -4.02861747e+01 2.43202534e+01 2 2.17961890e+02 -1.09618399e+02 -1.33762224e+02 | 2.17961890e+02 -1.09618399e+02 -1.33762224e+02 3 -1.37098418e+02 1.27914744e+02 -4.94727240e+01 | -1.37098418e+02 1.27914744e+02 -4.94727240e+01 4 -1.37643849e+02 2.19898298e+01 1.58914694e+02 | -1.37643849e+02 2.19898298e+01 1.58914694e+02 5 5.67803765e+01 -4.02861747e+01 2.43202534e+01 | 5.67803765e+01 -4.02861747e+01 2.43202534e+01 6 2.17961890e+02 -1.09618399e+02 -1.33762224e+02 | 2.17961890e+02 -1.09618399e+02 -1.33762224e+02 7 -1.37098418e+02 1.27914744e+02 -4.94727240e+01 | -1.37098418e+02 1.27914744e+02 -4.94727240e+01 8 -1.37643849e+02 2.19898298e+01 1.58914694e+02 | -1.37643849e+02 2.19898298e+01 1.58914694e+02 9 5.67803765e+01 -4.02861747e+01 2.43202534e+01 | 5.67803765e+01 -4.02861747e+01 2.43202534e+01 10 2.17961890e+02 -1.09618399e+02 -1.33762224e+02 | 2.17961890e+02 -1.09618399e+02 -1.33762224e+02 11 -1.37098418e+02 1.27914744e+02 -4.94727240e+01 | -1.37098418e+02 1.27914744e+02 -4.94727240e+01 12 -1.37643849e+02 2.19898298e+01 1.58914694e+02 | -1.37643849e+02 2.19898298e+01 1.58914694e+02 13 5.67803765e+01 -4.02861747e+01 2.43202534e+01 | 5.67803765e+01 -4.02861747e+01 2.43202534e+01 14 2.17961890e+02 -1.09618399e+02 -1.33762224e+02 | 2.17961890e+02 -1.09618399e+02 -1.33762224e+02 15 -1.37098418e+02 1.27914744e+02 -4.94727240e+01 | -1.37098418e+02 1.27914744e+02 -4.94727240e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = FTF (Configuration in file "config-Cl-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.2598893531137025 2^p V(r_1,...,r_N) = 1.2598893531136675 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.62857345e+01 -3.72984320e+01 -6.67926832e+01 | -3.62857345e+01 -3.72984320e+01 -6.67926832e+01 1 6.86024512e+01 1.56119125e+02 -1.82743533e+02 | 6.86024512e+01 1.56119125e+02 -1.82743533e+02 2 5.14592351e+01 -2.52138360e+02 2.09867999e+02 | 5.14592351e+01 -2.52138360e+02 2.09867999e+02 3 -8.37759519e+01 1.33317667e+02 3.96682178e+01 | -8.37759519e+01 1.33317667e+02 3.96682178e+01 4 -3.62857345e+01 -3.72984320e+01 -6.67926832e+01 | -3.62857345e+01 -3.72984320e+01 -6.67926832e+01 5 6.86024512e+01 1.56119125e+02 -1.82743533e+02 | 6.86024512e+01 1.56119125e+02 -1.82743533e+02 6 5.14592351e+01 -2.52138360e+02 2.09867999e+02 | 5.14592351e+01 -2.52138360e+02 2.09867999e+02 7 -8.37759519e+01 1.33317667e+02 3.96682178e+01 | -8.37759519e+01 1.33317667e+02 3.96682178e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cl, PBC = FFT (Configuration in file "config-Cl-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 125.79104538844115 2^p V(r_1,...,r_N) = 125.79104538844129 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.59431783e+02 -9.46616979e+01 4.23638874e+02 | -4.59431783e+02 -9.46616979e+01 4.23638874e+02 1 5.08585230e+01 3.10671199e+02 2.76043058e+02 | 5.08585230e+01 3.10671199e+02 2.76043058e+02 2 4.46203112e+02 -2.28783427e+02 -6.64903210e+02 | 4.46203112e+02 -2.28783427e+02 -6.64903210e+02 3 -3.76298513e+01 1.27739259e+01 -3.47787213e+01 | -3.76298513e+01 1.27739259e+01 -3.47787213e+01 4 -4.59431783e+02 -9.46616979e+01 4.23638874e+02 | -4.59431783e+02 -9.46616979e+01 4.23638874e+02 5 5.08585230e+01 3.10671199e+02 2.76043058e+02 | 5.08585230e+01 3.10671199e+02 2.76043058e+02 6 4.46203112e+02 -2.28783427e+02 -6.64903210e+02 | 4.46203112e+02 -2.28783427e+02 -6.64903210e+02 7 -3.76298513e+01 1.27739259e+01 -3.47787213e+01 | -3.76298513e+01 1.27739259e+01 -3.47787213e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cm, PBC = TTT (Configuration in file "config-Cm-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 209212.6202835603 2^p V(r_1,...,r_N) = 209212.62028355917 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.32399651e+04 9.26973324e+03 2.51711449e+04 | -2.32399651e+04 9.26973324e+03 2.51711449e+04 1 1.60226731e+04 -5.24504252e+04 5.10870206e+04 | 1.60226731e+04 -5.24504252e+04 5.10870206e+04 2 2.79399147e+04 5.23036627e+04 -6.53015016e+04 | 2.79399147e+04 5.23036627e+04 -6.53015016e+04 3 -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 | -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 4 -2.32399651e+04 9.26973324e+03 2.51711449e+04 | -2.32399651e+04 9.26973324e+03 2.51711449e+04 5 1.60226731e+04 -5.24504252e+04 5.10870206e+04 | 1.60226731e+04 -5.24504252e+04 5.10870206e+04 6 2.79399147e+04 5.23036627e+04 -6.53015016e+04 | 2.79399147e+04 5.23036627e+04 -6.53015016e+04 7 -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 | -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 8 -2.32399651e+04 9.26973324e+03 2.51711449e+04 | -2.32399651e+04 9.26973324e+03 2.51711449e+04 9 1.60226731e+04 -5.24504252e+04 5.10870206e+04 | 1.60226731e+04 -5.24504252e+04 5.10870206e+04 10 2.79399147e+04 5.23036627e+04 -6.53015016e+04 | 2.79399147e+04 5.23036627e+04 -6.53015016e+04 11 -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 | -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 12 -2.32399651e+04 9.26973324e+03 2.51711449e+04 | -2.32399651e+04 9.26973324e+03 2.51711449e+04 13 1.60226731e+04 -5.24504252e+04 5.10870206e+04 | 1.60226731e+04 -5.24504252e+04 5.10870206e+04 14 2.79399147e+04 5.23036627e+04 -6.53015016e+04 | 2.79399147e+04 5.23036627e+04 -6.53015016e+04 15 -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 | -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 16 -2.32399651e+04 9.26973324e+03 2.51711449e+04 | -2.32399651e+04 9.26973324e+03 2.51711449e+04 17 1.60226731e+04 -5.24504252e+04 5.10870206e+04 | 1.60226731e+04 -5.24504252e+04 5.10870206e+04 18 2.79399147e+04 5.23036627e+04 -6.53015016e+04 | 2.79399147e+04 5.23036627e+04 -6.53015016e+04 19 -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 | -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 20 -2.32399651e+04 9.26973324e+03 2.51711449e+04 | -2.32399651e+04 9.26973324e+03 2.51711449e+04 21 1.60226731e+04 -5.24504252e+04 5.10870206e+04 | 1.60226731e+04 -5.24504252e+04 5.10870206e+04 22 2.79399147e+04 5.23036627e+04 -6.53015016e+04 | 2.79399147e+04 5.23036627e+04 -6.53015016e+04 23 -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 | -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 24 -2.32399651e+04 9.26973324e+03 2.51711449e+04 | -2.32399651e+04 9.26973324e+03 2.51711449e+04 25 1.60226731e+04 -5.24504252e+04 5.10870206e+04 | 1.60226731e+04 -5.24504252e+04 5.10870206e+04 26 2.79399147e+04 5.23036627e+04 -6.53015016e+04 | 2.79399147e+04 5.23036627e+04 -6.53015016e+04 27 -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 | -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 28 -2.32399651e+04 9.26973324e+03 2.51711449e+04 | -2.32399651e+04 9.26973324e+03 2.51711449e+04 29 1.60226731e+04 -5.24504252e+04 5.10870206e+04 | 1.60226731e+04 -5.24504252e+04 5.10870206e+04 30 2.79399147e+04 5.23036627e+04 -6.53015016e+04 | 2.79399147e+04 5.23036627e+04 -6.53015016e+04 31 -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 | -2.07226227e+04 -9.12297079e+03 -1.09566639e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cm, PBC = TTF (Configuration in file "config-Cm-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 71322.84566042296 2^p V(r_1,...,r_N) = 71322.84566042226 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.31921931e+04 -6.16416156e+03 -1.84741919e+04 | -2.31921931e+04 -6.16416156e+03 -1.84741919e+04 1 1.52214483e+04 2.74795624e+04 -3.33011310e+04 | 1.52214483e+04 2.74795624e+04 -3.33011310e+04 2 1.70526819e+04 -1.89795083e+04 3.79897169e+04 | 1.70526819e+04 -1.89795083e+04 3.79897169e+04 3 -9.08193714e+03 -2.33589262e+03 1.37856061e+04 | -9.08193714e+03 -2.33589262e+03 1.37856061e+04 4 -2.31921931e+04 -6.16416156e+03 -1.84741919e+04 | -2.31921931e+04 -6.16416156e+03 -1.84741919e+04 5 1.52214483e+04 2.74795624e+04 -3.33011310e+04 | 1.52214483e+04 2.74795624e+04 -3.33011310e+04 6 1.70526819e+04 -1.89795083e+04 3.79897169e+04 | 1.70526819e+04 -1.89795083e+04 3.79897169e+04 7 -9.08193714e+03 -2.33589262e+03 1.37856061e+04 | -9.08193714e+03 -2.33589262e+03 1.37856061e+04 8 -2.31921931e+04 -6.16416156e+03 -1.84741919e+04 | -2.31921931e+04 -6.16416156e+03 -1.84741919e+04 9 1.52214483e+04 2.74795624e+04 -3.33011310e+04 | 1.52214483e+04 2.74795624e+04 -3.33011310e+04 10 1.70526819e+04 -1.89795083e+04 3.79897169e+04 | 1.70526819e+04 -1.89795083e+04 3.79897169e+04 11 -9.08193714e+03 -2.33589262e+03 1.37856061e+04 | -9.08193714e+03 -2.33589262e+03 1.37856061e+04 12 -2.31921931e+04 -6.16416156e+03 -1.84741919e+04 | -2.31921931e+04 -6.16416156e+03 -1.84741919e+04 13 1.52214483e+04 2.74795624e+04 -3.33011310e+04 | 1.52214483e+04 2.74795624e+04 -3.33011310e+04 14 1.70526819e+04 -1.89795083e+04 3.79897169e+04 | 1.70526819e+04 -1.89795083e+04 3.79897169e+04 15 -9.08193714e+03 -2.33589262e+03 1.37856061e+04 | -9.08193714e+03 -2.33589262e+03 1.37856061e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cm, PBC = TFT (Configuration in file "config-Cm-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 113209.06933564652 2^p V(r_1,...,r_N) = 113209.06933564544 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.51644720e+03 -4.01984283e+04 2.89877088e+04 | -7.51644720e+03 -4.01984283e+04 2.89877088e+04 1 -7.26078001e+03 3.00960614e+04 2.53020774e+04 | -7.26078001e+03 3.00960614e+04 2.53020774e+04 2 -3.96651172e+04 -5.83974609e+04 -1.24463148e+04 | -3.96651172e+04 -5.83974609e+04 -1.24463148e+04 3 5.44423444e+04 6.84998278e+04 -4.18434713e+04 | 5.44423444e+04 6.84998278e+04 -4.18434713e+04 4 -7.51644720e+03 -4.01984283e+04 2.89877088e+04 | -7.51644720e+03 -4.01984283e+04 2.89877088e+04 5 -7.26078001e+03 3.00960614e+04 2.53020774e+04 | -7.26078001e+03 3.00960614e+04 2.53020774e+04 6 -3.96651172e+04 -5.83974609e+04 -1.24463148e+04 | -3.96651172e+04 -5.83974609e+04 -1.24463148e+04 7 5.44423444e+04 6.84998278e+04 -4.18434713e+04 | 5.44423444e+04 6.84998278e+04 -4.18434713e+04 8 -7.51644720e+03 -4.01984283e+04 2.89877088e+04 | -7.51644720e+03 -4.01984283e+04 2.89877088e+04 9 -7.26078001e+03 3.00960614e+04 2.53020774e+04 | -7.26078001e+03 3.00960614e+04 2.53020774e+04 10 -3.96651172e+04 -5.83974609e+04 -1.24463148e+04 | -3.96651172e+04 -5.83974609e+04 -1.24463148e+04 11 5.44423444e+04 6.84998278e+04 -4.18434713e+04 | 5.44423444e+04 6.84998278e+04 -4.18434713e+04 12 -7.51644720e+03 -4.01984283e+04 2.89877088e+04 | -7.51644720e+03 -4.01984283e+04 2.89877088e+04 13 -7.26078001e+03 3.00960614e+04 2.53020774e+04 | -7.26078001e+03 3.00960614e+04 2.53020774e+04 14 -3.96651172e+04 -5.83974609e+04 -1.24463148e+04 | -3.96651172e+04 -5.83974609e+04 -1.24463148e+04 15 5.44423444e+04 6.84998278e+04 -4.18434713e+04 | 5.44423444e+04 6.84998278e+04 -4.18434713e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cm, PBC = TFF (Configuration in file "config-Cm-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 51541.64529002131 2^p V(r_1,...,r_N) = 51541.64529002127 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.92987780e+04 -1.16962690e+05 -1.51286238e+04 | 8.92987780e+04 -1.16962690e+05 -1.51286238e+04 1 -9.38578528e+04 1.16447645e+05 -9.84465937e+03 | -9.38578528e+04 1.16447645e+05 -9.84465937e+03 2 -1.09935919e+03 -1.24770571e+04 1.05250724e+04 | -1.09935919e+03 -1.24770571e+04 1.05250724e+04 3 5.65843395e+03 1.29921019e+04 1.44482108e+04 | 5.65843395e+03 1.29921019e+04 1.44482108e+04 4 8.92987780e+04 -1.16962690e+05 -1.51286238e+04 | 8.92987780e+04 -1.16962690e+05 -1.51286238e+04 5 -9.38578528e+04 1.16447645e+05 -9.84465937e+03 | -9.38578528e+04 1.16447645e+05 -9.84465937e+03 6 -1.09935919e+03 -1.24770571e+04 1.05250724e+04 | -1.09935919e+03 -1.24770571e+04 1.05250724e+04 7 5.65843395e+03 1.29921019e+04 1.44482108e+04 | 5.65843395e+03 1.29921019e+04 1.44482108e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cm, PBC = FTT (Configuration in file "config-Cm-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 61662.64949461753 2^p V(r_1,...,r_N) = 61662.649494618105 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.65351325e+04 -1.95519895e+04 1.44151218e+04 | -1.65351325e+04 -1.95519895e+04 1.44151218e+04 1 1.90363637e+04 1.41474908e+04 -1.21974866e+04 | 1.90363637e+04 1.41474908e+04 -1.21974866e+04 2 1.47932229e+04 -3.16547038e+03 9.54123597e+03 | 1.47932229e+04 -3.16547038e+03 9.54123597e+03 3 -1.72944541e+04 8.56996905e+03 -1.17588712e+04 | -1.72944541e+04 8.56996905e+03 -1.17588712e+04 4 -1.65351325e+04 -1.95519895e+04 1.44151218e+04 | -1.65351325e+04 -1.95519895e+04 1.44151218e+04 5 1.90363637e+04 1.41474908e+04 -1.21974866e+04 | 1.90363637e+04 1.41474908e+04 -1.21974866e+04 6 1.47932229e+04 -3.16547038e+03 9.54123597e+03 | 1.47932229e+04 -3.16547038e+03 9.54123597e+03 7 -1.72944541e+04 8.56996905e+03 -1.17588712e+04 | -1.72944541e+04 8.56996905e+03 -1.17588712e+04 8 -1.65351325e+04 -1.95519895e+04 1.44151218e+04 | -1.65351325e+04 -1.95519895e+04 1.44151218e+04 9 1.90363637e+04 1.41474908e+04 -1.21974866e+04 | 1.90363637e+04 1.41474908e+04 -1.21974866e+04 10 1.47932229e+04 -3.16547038e+03 9.54123597e+03 | 1.47932229e+04 -3.16547038e+03 9.54123597e+03 11 -1.72944541e+04 8.56996905e+03 -1.17588712e+04 | -1.72944541e+04 8.56996905e+03 -1.17588712e+04 12 -1.65351325e+04 -1.95519895e+04 1.44151218e+04 | -1.65351325e+04 -1.95519895e+04 1.44151218e+04 13 1.90363637e+04 1.41474908e+04 -1.21974866e+04 | 1.90363637e+04 1.41474908e+04 -1.21974866e+04 14 1.47932229e+04 -3.16547038e+03 9.54123597e+03 | 1.47932229e+04 -3.16547038e+03 9.54123597e+03 15 -1.72944541e+04 8.56996905e+03 -1.17588712e+04 | -1.72944541e+04 8.56996905e+03 -1.17588712e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cm, PBC = FTF (Configuration in file "config-Cm-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 164002.20864701335 2^p V(r_1,...,r_N) = 164002.20864701355 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.28283673e+05 -3.76271075e+05 -3.33836177e+04 | -3.28283673e+05 -3.76271075e+05 -3.33836177e+04 1 3.02323305e+05 3.49009517e+05 -8.66039470e+04 | 3.02323305e+05 3.49009517e+05 -8.66039470e+04 2 6.91736135e+04 -3.74242561e+04 4.32038548e+04 | 6.91736135e+04 -3.74242561e+04 4.32038548e+04 3 -4.32132453e+04 6.46858141e+04 7.67837099e+04 | -4.32132453e+04 6.46858141e+04 7.67837099e+04 4 -3.28283673e+05 -3.76271075e+05 -3.33836177e+04 | -3.28283673e+05 -3.76271075e+05 -3.33836177e+04 5 3.02323305e+05 3.49009517e+05 -8.66039470e+04 | 3.02323305e+05 3.49009517e+05 -8.66039470e+04 6 6.91736135e+04 -3.74242561e+04 4.32038548e+04 | 6.91736135e+04 -3.74242561e+04 4.32038548e+04 7 -4.32132453e+04 6.46858141e+04 7.67837099e+04 | -4.32132453e+04 6.46858141e+04 7.67837099e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cm, PBC = FFT (Configuration in file "config-Cm-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 42343.70434423825 2^p V(r_1,...,r_N) = 42343.70434423825 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.44727449e+04 -2.50404289e+04 2.02140024e+04 | -3.44727449e+04 -2.50404289e+04 2.02140024e+04 1 1.77125740e+04 4.43671016e+04 3.17357920e+04 | 1.77125740e+04 4.43671016e+04 3.17357920e+04 2 3.49144114e+04 -4.15191016e+04 -4.76234724e+04 | 3.49144114e+04 -4.15191016e+04 -4.76234724e+04 3 -1.81542405e+04 2.21924289e+04 -4.32632199e+03 | -1.81542405e+04 2.21924289e+04 -4.32632199e+03 4 -3.44727449e+04 -2.50404289e+04 2.02140024e+04 | -3.44727449e+04 -2.50404289e+04 2.02140024e+04 5 1.77125740e+04 4.43671016e+04 3.17357920e+04 | 1.77125740e+04 4.43671016e+04 3.17357920e+04 6 3.49144114e+04 -4.15191016e+04 -4.76234724e+04 | 3.49144114e+04 -4.15191016e+04 -4.76234724e+04 7 -1.81542405e+04 2.21924289e+04 -4.32632199e+03 | -1.81542405e+04 2.21924289e+04 -4.32632199e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cn, PBC = TTT (Configuration in file "config-Cn-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 17.979942002477706 2^p V(r_1,...,r_N) = 17.979942002477546 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.73608882e+00 3.43295216e+00 -9.59239451e+00 | 2.73608882e+00 3.43295216e+00 -9.59239451e+00 1 3.33896532e+00 2.68776522e+00 -2.67818905e+00 | 3.33896532e+00 2.68776522e+00 -2.67818905e+00 2 -5.40509906e+00 -2.59782729e+00 3.34302961e+00 | -5.40509906e+00 -2.59782729e+00 3.34302961e+00 3 -6.69955074e-01 -3.52289009e+00 8.92755395e+00 | -6.69955074e-01 -3.52289009e+00 8.92755395e+00 4 2.73608882e+00 3.43295216e+00 -9.59239451e+00 | 2.73608882e+00 3.43295216e+00 -9.59239451e+00 5 3.33896532e+00 2.68776522e+00 -2.67818905e+00 | 3.33896532e+00 2.68776522e+00 -2.67818905e+00 6 -5.40509906e+00 -2.59782729e+00 3.34302961e+00 | -5.40509906e+00 -2.59782729e+00 3.34302961e+00 7 -6.69955074e-01 -3.52289009e+00 8.92755395e+00 | -6.69955074e-01 -3.52289009e+00 8.92755395e+00 8 2.73608882e+00 3.43295216e+00 -9.59239451e+00 | 2.73608882e+00 3.43295216e+00 -9.59239451e+00 9 3.33896532e+00 2.68776522e+00 -2.67818905e+00 | 3.33896532e+00 2.68776522e+00 -2.67818905e+00 10 -5.40509906e+00 -2.59782729e+00 3.34302961e+00 | -5.40509906e+00 -2.59782729e+00 3.34302961e+00 11 -6.69955074e-01 -3.52289009e+00 8.92755395e+00 | -6.69955074e-01 -3.52289009e+00 8.92755395e+00 12 2.73608882e+00 3.43295216e+00 -9.59239451e+00 | 2.73608882e+00 3.43295216e+00 -9.59239451e+00 13 3.33896532e+00 2.68776522e+00 -2.67818905e+00 | 3.33896532e+00 2.68776522e+00 -2.67818905e+00 14 -5.40509906e+00 -2.59782729e+00 3.34302961e+00 | -5.40509906e+00 -2.59782729e+00 3.34302961e+00 15 -6.69955074e-01 -3.52289009e+00 8.92755395e+00 | -6.69955074e-01 -3.52289009e+00 8.92755395e+00 16 2.73608882e+00 3.43295216e+00 -9.59239451e+00 | 2.73608882e+00 3.43295216e+00 -9.59239451e+00 17 3.33896532e+00 2.68776522e+00 -2.67818905e+00 | 3.33896532e+00 2.68776522e+00 -2.67818905e+00 18 -5.40509906e+00 -2.59782729e+00 3.34302961e+00 | -5.40509906e+00 -2.59782729e+00 3.34302961e+00 19 -6.69955074e-01 -3.52289009e+00 8.92755395e+00 | -6.69955074e-01 -3.52289009e+00 8.92755395e+00 20 2.73608882e+00 3.43295216e+00 -9.59239451e+00 | 2.73608882e+00 3.43295216e+00 -9.59239451e+00 21 3.33896532e+00 2.68776522e+00 -2.67818905e+00 | 3.33896532e+00 2.68776522e+00 -2.67818905e+00 22 -5.40509906e+00 -2.59782729e+00 3.34302961e+00 | -5.40509906e+00 -2.59782729e+00 3.34302961e+00 23 -6.69955074e-01 -3.52289009e+00 8.92755395e+00 | -6.69955074e-01 -3.52289009e+00 8.92755395e+00 24 2.73608882e+00 3.43295216e+00 -9.59239451e+00 | 2.73608882e+00 3.43295216e+00 -9.59239451e+00 25 3.33896532e+00 2.68776522e+00 -2.67818905e+00 | 3.33896532e+00 2.68776522e+00 -2.67818905e+00 26 -5.40509906e+00 -2.59782729e+00 3.34302961e+00 | -5.40509906e+00 -2.59782729e+00 3.34302961e+00 27 -6.69955074e-01 -3.52289009e+00 8.92755395e+00 | -6.69955074e-01 -3.52289009e+00 8.92755395e+00 28 2.73608882e+00 3.43295216e+00 -9.59239451e+00 | 2.73608882e+00 3.43295216e+00 -9.59239451e+00 29 3.33896532e+00 2.68776522e+00 -2.67818905e+00 | 3.33896532e+00 2.68776522e+00 -2.67818905e+00 30 -5.40509906e+00 -2.59782729e+00 3.34302961e+00 | -5.40509906e+00 -2.59782729e+00 3.34302961e+00 31 -6.69955074e-01 -3.52289009e+00 8.92755395e+00 | -6.69955074e-01 -3.52289009e+00 8.92755395e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cn, PBC = TTF (Configuration in file "config-Cn-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8.498729039394128 2^p V(r_1,...,r_N) = 8.49872903939412 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.91756527e+00 6.42974192e+00 -4.18631924e+00 | 3.91756527e+00 6.42974192e+00 -4.18631924e+00 1 -3.12991143e+00 -3.64444749e+00 -3.04377531e+00 | -3.12991143e+00 -3.64444749e+00 -3.04377531e+00 2 4.63555479e+00 -3.25662909e-01 2.46600315e+00 | 4.63555479e+00 -3.25662909e-01 2.46600315e+00 3 -5.42320863e+00 -2.45963152e+00 4.76409140e+00 | -5.42320863e+00 -2.45963152e+00 4.76409140e+00 4 3.91756527e+00 6.42974192e+00 -4.18631924e+00 | 3.91756527e+00 6.42974192e+00 -4.18631924e+00 5 -3.12991143e+00 -3.64444749e+00 -3.04377531e+00 | -3.12991143e+00 -3.64444749e+00 -3.04377531e+00 6 4.63555479e+00 -3.25662909e-01 2.46600315e+00 | 4.63555479e+00 -3.25662909e-01 2.46600315e+00 7 -5.42320863e+00 -2.45963152e+00 4.76409140e+00 | -5.42320863e+00 -2.45963152e+00 4.76409140e+00 8 3.91756527e+00 6.42974192e+00 -4.18631924e+00 | 3.91756527e+00 6.42974192e+00 -4.18631924e+00 9 -3.12991143e+00 -3.64444749e+00 -3.04377531e+00 | -3.12991143e+00 -3.64444749e+00 -3.04377531e+00 10 4.63555479e+00 -3.25662909e-01 2.46600315e+00 | 4.63555479e+00 -3.25662909e-01 2.46600315e+00 11 -5.42320863e+00 -2.45963152e+00 4.76409140e+00 | -5.42320863e+00 -2.45963152e+00 4.76409140e+00 12 3.91756527e+00 6.42974192e+00 -4.18631924e+00 | 3.91756527e+00 6.42974192e+00 -4.18631924e+00 13 -3.12991143e+00 -3.64444749e+00 -3.04377531e+00 | -3.12991143e+00 -3.64444749e+00 -3.04377531e+00 14 4.63555479e+00 -3.25662909e-01 2.46600315e+00 | 4.63555479e+00 -3.25662909e-01 2.46600315e+00 15 -5.42320863e+00 -2.45963152e+00 4.76409140e+00 | -5.42320863e+00 -2.45963152e+00 4.76409140e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cn, PBC = TFT (Configuration in file "config-Cn-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 24.21175865090828 2^p V(r_1,...,r_N) = 24.21175865090837 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.32084126e+00 -1.34547799e+01 -1.46407588e-01 | 5.32084126e+00 -1.34547799e+01 -1.46407588e-01 1 -1.83255721e+00 1.94998614e+01 1.02003079e+01 | -1.83255721e+00 1.94998614e+01 1.02003079e+01 2 -1.17767969e+00 -1.51356103e+01 -1.42913360e+01 | -1.17767969e+00 -1.51356103e+01 -1.42913360e+01 3 -2.31060436e+00 9.09052870e+00 4.23743563e+00 | -2.31060436e+00 9.09052870e+00 4.23743563e+00 4 5.32084126e+00 -1.34547799e+01 -1.46407588e-01 | 5.32084126e+00 -1.34547799e+01 -1.46407588e-01 5 -1.83255721e+00 1.94998614e+01 1.02003079e+01 | -1.83255721e+00 1.94998614e+01 1.02003079e+01 6 -1.17767969e+00 -1.51356103e+01 -1.42913360e+01 | -1.17767969e+00 -1.51356103e+01 -1.42913360e+01 7 -2.31060436e+00 9.09052870e+00 4.23743563e+00 | -2.31060436e+00 9.09052870e+00 4.23743563e+00 8 5.32084126e+00 -1.34547799e+01 -1.46407588e-01 | 5.32084126e+00 -1.34547799e+01 -1.46407588e-01 9 -1.83255721e+00 1.94998614e+01 1.02003079e+01 | -1.83255721e+00 1.94998614e+01 1.02003079e+01 10 -1.17767969e+00 -1.51356103e+01 -1.42913360e+01 | -1.17767969e+00 -1.51356103e+01 -1.42913360e+01 11 -2.31060436e+00 9.09052870e+00 4.23743563e+00 | -2.31060436e+00 9.09052870e+00 4.23743563e+00 12 5.32084126e+00 -1.34547799e+01 -1.46407588e-01 | 5.32084126e+00 -1.34547799e+01 -1.46407588e-01 13 -1.83255721e+00 1.94998614e+01 1.02003079e+01 | -1.83255721e+00 1.94998614e+01 1.02003079e+01 14 -1.17767969e+00 -1.51356103e+01 -1.42913360e+01 | -1.17767969e+00 -1.51356103e+01 -1.42913360e+01 15 -2.31060436e+00 9.09052870e+00 4.23743563e+00 | -2.31060436e+00 9.09052870e+00 4.23743563e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cn, PBC = TFF (Configuration in file "config-Cn-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 41.62593298576204 2^p V(r_1,...,r_N) = 41.625932985762084 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.23035842e+01 -4.06982850e+01 -3.10513130e+01 | 7.23035842e+01 -4.06982850e+01 -3.10513130e+01 1 -4.18939350e+01 6.43859062e+01 -4.01605482e+01 | -4.18939350e+01 6.43859062e+01 -4.01605482e+01 2 -4.39353788e+01 -4.23832961e+01 5.76024156e+01 | -4.39353788e+01 -4.23832961e+01 5.76024156e+01 3 1.35257295e+01 1.86956748e+01 1.36094457e+01 | 1.35257295e+01 1.86956748e+01 1.36094457e+01 4 7.23035842e+01 -4.06982850e+01 -3.10513130e+01 | 7.23035842e+01 -4.06982850e+01 -3.10513130e+01 5 -4.18939350e+01 6.43859062e+01 -4.01605482e+01 | -4.18939350e+01 6.43859062e+01 -4.01605482e+01 6 -4.39353788e+01 -4.23832961e+01 5.76024156e+01 | -4.39353788e+01 -4.23832961e+01 5.76024156e+01 7 1.35257295e+01 1.86956748e+01 1.36094457e+01 | 1.35257295e+01 1.86956748e+01 1.36094457e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cn, PBC = FTT (Configuration in file "config-Cn-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 22.555050431116697 2^p V(r_1,...,r_N) = 22.55505043111671 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.98792060e+00 -1.46275027e+00 -8.70035990e+00 | -9.98792060e+00 -1.46275027e+00 -8.70035990e+00 1 1.28023431e+01 1.08753738e+00 -1.15855853e+01 | 1.28023431e+01 1.08753738e+00 -1.15855853e+01 2 1.45938688e+01 -9.87261246e+00 7.52193015e+00 | 1.45938688e+01 -9.87261246e+00 7.52193015e+00 3 -1.74082913e+01 1.02478253e+01 1.27640151e+01 | -1.74082913e+01 1.02478253e+01 1.27640151e+01 4 -9.98792060e+00 -1.46275027e+00 -8.70035990e+00 | -9.98792060e+00 -1.46275027e+00 -8.70035990e+00 5 1.28023431e+01 1.08753738e+00 -1.15855853e+01 | 1.28023431e+01 1.08753738e+00 -1.15855853e+01 6 1.45938688e+01 -9.87261246e+00 7.52193015e+00 | 1.45938688e+01 -9.87261246e+00 7.52193015e+00 7 -1.74082913e+01 1.02478253e+01 1.27640151e+01 | -1.74082913e+01 1.02478253e+01 1.27640151e+01 8 -9.98792060e+00 -1.46275027e+00 -8.70035990e+00 | -9.98792060e+00 -1.46275027e+00 -8.70035990e+00 9 1.28023431e+01 1.08753738e+00 -1.15855853e+01 | 1.28023431e+01 1.08753738e+00 -1.15855853e+01 10 1.45938688e+01 -9.87261246e+00 7.52193015e+00 | 1.45938688e+01 -9.87261246e+00 7.52193015e+00 11 -1.74082913e+01 1.02478253e+01 1.27640151e+01 | -1.74082913e+01 1.02478253e+01 1.27640151e+01 12 -9.98792060e+00 -1.46275027e+00 -8.70035990e+00 | -9.98792060e+00 -1.46275027e+00 -8.70035990e+00 13 1.28023431e+01 1.08753738e+00 -1.15855853e+01 | 1.28023431e+01 1.08753738e+00 -1.15855853e+01 14 1.45938688e+01 -9.87261246e+00 7.52193015e+00 | 1.45938688e+01 -9.87261246e+00 7.52193015e+00 15 -1.74082913e+01 1.02478253e+01 1.27640151e+01 | -1.74082913e+01 1.02478253e+01 1.27640151e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cn, PBC = FTF (Configuration in file "config-Cn-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16.04672743725842 2^p V(r_1,...,r_N) = 16.046727437258422 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.25874822e+01 -1.82385602e+01 -2.36940013e+01 | -1.25874822e+01 -1.82385602e+01 -2.36940013e+01 1 8.61143608e+00 9.92150165e+00 -1.22874804e+01 | 8.61143608e+00 9.92150165e+00 -1.22874804e+01 2 9.83796074e+00 -8.55554870e+00 1.68491754e+01 | 9.83796074e+00 -8.55554870e+00 1.68491754e+01 3 -5.86191459e+00 1.68726072e+01 1.91323062e+01 | -5.86191459e+00 1.68726072e+01 1.91323062e+01 4 -1.25874822e+01 -1.82385602e+01 -2.36940013e+01 | -1.25874822e+01 -1.82385602e+01 -2.36940013e+01 5 8.61143608e+00 9.92150165e+00 -1.22874804e+01 | 8.61143608e+00 9.92150165e+00 -1.22874804e+01 6 9.83796074e+00 -8.55554870e+00 1.68491754e+01 | 9.83796074e+00 -8.55554870e+00 1.68491754e+01 7 -5.86191459e+00 1.68726072e+01 1.91323062e+01 | -5.86191459e+00 1.68726072e+01 1.91323062e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cn, PBC = FFT (Configuration in file "config-Cn-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8.354317638764973 2^p V(r_1,...,r_N) = 8.354317638764973 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.66842649e+00 -1.70087313e+01 -8.11295156e+00 | -8.66842649e+00 -1.70087313e+01 -8.11295156e+00 1 1.04162750e+01 8.25803707e+00 -6.65740858e+00 | 1.04162750e+01 8.25803707e+00 -6.65740858e+00 2 4.18993949e+00 -3.36267284e+00 3.39347259e+00 | 4.18993949e+00 -3.36267284e+00 3.39347259e+00 3 -5.93778797e+00 1.21133671e+01 1.13768875e+01 | -5.93778797e+00 1.21133671e+01 1.13768875e+01 4 -8.66842649e+00 -1.70087313e+01 -8.11295156e+00 | -8.66842649e+00 -1.70087313e+01 -8.11295156e+00 5 1.04162750e+01 8.25803707e+00 -6.65740858e+00 | 1.04162750e+01 8.25803707e+00 -6.65740858e+00 6 4.18993949e+00 -3.36267284e+00 3.39347259e+00 | 4.18993949e+00 -3.36267284e+00 3.39347259e+00 7 -5.93778797e+00 1.21133671e+01 1.13768875e+01 | -5.93778797e+00 1.21133671e+01 1.13768875e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTT (Configuration in file "config-Co-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2615.38013671076 2^p V(r_1,...,r_N) = 2615.3801367107103 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 | -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 1 1.01665240e+03 1.63067425e+02 -9.38522764e+02 | 1.01665240e+03 1.63067425e+02 -9.38522764e+02 2 1.25985535e+02 1.42831157e+02 3.42397560e+02 | 1.25985535e+02 1.42831157e+02 3.42397560e+02 3 -8.12490513e+02 3.14778121e+02 1.07821415e+03 | -8.12490513e+02 3.14778121e+02 1.07821415e+03 4 -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 | -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 5 1.01665240e+03 1.63067425e+02 -9.38522764e+02 | 1.01665240e+03 1.63067425e+02 -9.38522764e+02 6 1.25985535e+02 1.42831157e+02 3.42397560e+02 | 1.25985535e+02 1.42831157e+02 3.42397560e+02 7 -8.12490513e+02 3.14778121e+02 1.07821415e+03 | -8.12490513e+02 3.14778121e+02 1.07821415e+03 8 -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 | -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 9 1.01665240e+03 1.63067425e+02 -9.38522764e+02 | 1.01665240e+03 1.63067425e+02 -9.38522764e+02 10 1.25985535e+02 1.42831157e+02 3.42397560e+02 | 1.25985535e+02 1.42831157e+02 3.42397560e+02 11 -8.12490513e+02 3.14778121e+02 1.07821415e+03 | -8.12490513e+02 3.14778121e+02 1.07821415e+03 12 -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 | -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 13 1.01665240e+03 1.63067425e+02 -9.38522764e+02 | 1.01665240e+03 1.63067425e+02 -9.38522764e+02 14 1.25985535e+02 1.42831157e+02 3.42397560e+02 | 1.25985535e+02 1.42831157e+02 3.42397560e+02 15 -8.12490513e+02 3.14778121e+02 1.07821415e+03 | -8.12490513e+02 3.14778121e+02 1.07821415e+03 16 -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 | -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 17 1.01665240e+03 1.63067425e+02 -9.38522764e+02 | 1.01665240e+03 1.63067425e+02 -9.38522764e+02 18 1.25985535e+02 1.42831157e+02 3.42397560e+02 | 1.25985535e+02 1.42831157e+02 3.42397560e+02 19 -8.12490513e+02 3.14778121e+02 1.07821415e+03 | -8.12490513e+02 3.14778121e+02 1.07821415e+03 20 -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 | -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 21 1.01665240e+03 1.63067425e+02 -9.38522764e+02 | 1.01665240e+03 1.63067425e+02 -9.38522764e+02 22 1.25985535e+02 1.42831157e+02 3.42397560e+02 | 1.25985535e+02 1.42831157e+02 3.42397560e+02 23 -8.12490513e+02 3.14778121e+02 1.07821415e+03 | -8.12490513e+02 3.14778121e+02 1.07821415e+03 24 -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 | -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 25 1.01665240e+03 1.63067425e+02 -9.38522764e+02 | 1.01665240e+03 1.63067425e+02 -9.38522764e+02 26 1.25985535e+02 1.42831157e+02 3.42397560e+02 | 1.25985535e+02 1.42831157e+02 3.42397560e+02 27 -8.12490513e+02 3.14778121e+02 1.07821415e+03 | -8.12490513e+02 3.14778121e+02 1.07821415e+03 28 -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 | -3.30147425e+02 -6.20676703e+02 -4.82088943e+02 29 1.01665240e+03 1.63067425e+02 -9.38522764e+02 | 1.01665240e+03 1.63067425e+02 -9.38522764e+02 30 1.25985535e+02 1.42831157e+02 3.42397560e+02 | 1.25985535e+02 1.42831157e+02 3.42397560e+02 31 -8.12490513e+02 3.14778121e+02 1.07821415e+03 | -8.12490513e+02 3.14778121e+02 1.07821415e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTF (Configuration in file "config-Co-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 918.0147518899283 2^p V(r_1,...,r_N) = 918.0147518899283 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.22778574e+02 -1.47022012e+02 -8.36866729e+02 | -7.22778574e+02 -1.47022012e+02 -8.36866729e+02 1 1.27430008e+02 1.21485396e+02 -2.29870655e+02 | 1.27430008e+02 1.21485396e+02 -2.29870655e+02 2 8.13042345e+02 -1.39349806e+02 7.90725591e+02 | 8.13042345e+02 -1.39349806e+02 7.90725591e+02 3 -2.17693780e+02 1.64886422e+02 2.76011793e+02 | -2.17693780e+02 1.64886422e+02 2.76011793e+02 4 -7.22778574e+02 -1.47022012e+02 -8.36866729e+02 | -7.22778574e+02 -1.47022012e+02 -8.36866729e+02 5 1.27430008e+02 1.21485396e+02 -2.29870655e+02 | 1.27430008e+02 1.21485396e+02 -2.29870655e+02 6 8.13042345e+02 -1.39349806e+02 7.90725591e+02 | 8.13042345e+02 -1.39349806e+02 7.90725591e+02 7 -2.17693780e+02 1.64886422e+02 2.76011793e+02 | -2.17693780e+02 1.64886422e+02 2.76011793e+02 8 -7.22778574e+02 -1.47022012e+02 -8.36866729e+02 | -7.22778574e+02 -1.47022012e+02 -8.36866729e+02 9 1.27430008e+02 1.21485396e+02 -2.29870655e+02 | 1.27430008e+02 1.21485396e+02 -2.29870655e+02 10 8.13042345e+02 -1.39349806e+02 7.90725591e+02 | 8.13042345e+02 -1.39349806e+02 7.90725591e+02 11 -2.17693780e+02 1.64886422e+02 2.76011793e+02 | -2.17693780e+02 1.64886422e+02 2.76011793e+02 12 -7.22778574e+02 -1.47022012e+02 -8.36866729e+02 | -7.22778574e+02 -1.47022012e+02 -8.36866729e+02 13 1.27430008e+02 1.21485396e+02 -2.29870655e+02 | 1.27430008e+02 1.21485396e+02 -2.29870655e+02 14 8.13042345e+02 -1.39349806e+02 7.90725591e+02 | 8.13042345e+02 -1.39349806e+02 7.90725591e+02 15 -2.17693780e+02 1.64886422e+02 2.76011793e+02 | -2.17693780e+02 1.64886422e+02 2.76011793e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFT (Configuration in file "config-Co-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1785.2396541430417 2^p V(r_1,...,r_N) = 1785.2396541430358 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.52509214e+03 -1.57562113e+03 -3.05214101e+02 | -1.52509214e+03 -1.57562113e+03 -3.05214101e+02 1 1.57320994e+03 1.48733389e+03 -5.05243054e+02 | 1.57320994e+03 1.48733389e+03 -5.05243054e+02 2 3.45244980e+02 -3.83596197e+02 4.09998496e+02 | 3.45244980e+02 -3.83596197e+02 4.09998496e+02 3 -3.93362785e+02 4.71883432e+02 4.00458659e+02 | -3.93362785e+02 4.71883432e+02 4.00458659e+02 4 -1.52509214e+03 -1.57562113e+03 -3.05214101e+02 | -1.52509214e+03 -1.57562113e+03 -3.05214101e+02 5 1.57320994e+03 1.48733389e+03 -5.05243054e+02 | 1.57320994e+03 1.48733389e+03 -5.05243054e+02 6 3.45244980e+02 -3.83596197e+02 4.09998496e+02 | 3.45244980e+02 -3.83596197e+02 4.09998496e+02 7 -3.93362785e+02 4.71883432e+02 4.00458659e+02 | -3.93362785e+02 4.71883432e+02 4.00458659e+02 8 -1.52509214e+03 -1.57562113e+03 -3.05214101e+02 | -1.52509214e+03 -1.57562113e+03 -3.05214101e+02 9 1.57320994e+03 1.48733389e+03 -5.05243054e+02 | 1.57320994e+03 1.48733389e+03 -5.05243054e+02 10 3.45244980e+02 -3.83596197e+02 4.09998496e+02 | 3.45244980e+02 -3.83596197e+02 4.09998496e+02 11 -3.93362785e+02 4.71883432e+02 4.00458659e+02 | -3.93362785e+02 4.71883432e+02 4.00458659e+02 12 -1.52509214e+03 -1.57562113e+03 -3.05214101e+02 | -1.52509214e+03 -1.57562113e+03 -3.05214101e+02 13 1.57320994e+03 1.48733389e+03 -5.05243054e+02 | 1.57320994e+03 1.48733389e+03 -5.05243054e+02 14 3.45244980e+02 -3.83596197e+02 4.09998496e+02 | 3.45244980e+02 -3.83596197e+02 4.09998496e+02 15 -3.93362785e+02 4.71883432e+02 4.00458659e+02 | -3.93362785e+02 4.71883432e+02 4.00458659e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFF (Configuration in file "config-Co-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 383.6867570426062 2^p V(r_1,...,r_N) = 383.68675704260613 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.40641437e+02 -1.86992924e+02 -6.40201494e+02 | -5.40641437e+02 -1.86992924e+02 -6.40201494e+02 1 4.40100908e+01 1.57554964e+02 -1.22299377e+02 | 4.40100908e+01 1.57554964e+02 -1.22299377e+02 2 7.53333205e+02 -3.44053834e+02 5.93205567e+02 | 7.53333205e+02 -3.44053834e+02 5.93205567e+02 3 -2.56701859e+02 3.73491795e+02 1.69295304e+02 | -2.56701859e+02 3.73491795e+02 1.69295304e+02 4 -5.40641437e+02 -1.86992924e+02 -6.40201494e+02 | -5.40641437e+02 -1.86992924e+02 -6.40201494e+02 5 4.40100908e+01 1.57554964e+02 -1.22299377e+02 | 4.40100908e+01 1.57554964e+02 -1.22299377e+02 6 7.53333205e+02 -3.44053834e+02 5.93205567e+02 | 7.53333205e+02 -3.44053834e+02 5.93205567e+02 7 -2.56701859e+02 3.73491795e+02 1.69295304e+02 | -2.56701859e+02 3.73491795e+02 1.69295304e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTT (Configuration in file "config-Co-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 637.6672573577345 2^p V(r_1,...,r_N) = 637.6672573577354 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.58256791e+02 -2.67984467e+02 -2.77690564e+02 | -1.58256791e+02 -2.67984467e+02 -2.77690564e+02 1 9.43414582e+01 -2.83881996e+02 3.25464750e+02 | 9.43414582e+01 -2.83881996e+02 3.25464750e+02 2 1.65887964e+02 1.95498999e+02 -3.96389613e+02 | 1.65887964e+02 1.95498999e+02 -3.96389613e+02 3 -1.01972631e+02 3.56367464e+02 3.48615428e+02 | -1.01972631e+02 3.56367464e+02 3.48615428e+02 4 -1.58256791e+02 -2.67984467e+02 -2.77690564e+02 | -1.58256791e+02 -2.67984467e+02 -2.77690564e+02 5 9.43414582e+01 -2.83881996e+02 3.25464750e+02 | 9.43414582e+01 -2.83881996e+02 3.25464750e+02 6 1.65887964e+02 1.95498999e+02 -3.96389613e+02 | 1.65887964e+02 1.95498999e+02 -3.96389613e+02 7 -1.01972631e+02 3.56367464e+02 3.48615428e+02 | -1.01972631e+02 3.56367464e+02 3.48615428e+02 8 -1.58256791e+02 -2.67984467e+02 -2.77690564e+02 | -1.58256791e+02 -2.67984467e+02 -2.77690564e+02 9 9.43414582e+01 -2.83881996e+02 3.25464750e+02 | 9.43414582e+01 -2.83881996e+02 3.25464750e+02 10 1.65887964e+02 1.95498999e+02 -3.96389613e+02 | 1.65887964e+02 1.95498999e+02 -3.96389613e+02 11 -1.01972631e+02 3.56367464e+02 3.48615428e+02 | -1.01972631e+02 3.56367464e+02 3.48615428e+02 12 -1.58256791e+02 -2.67984467e+02 -2.77690564e+02 | -1.58256791e+02 -2.67984467e+02 -2.77690564e+02 13 9.43414582e+01 -2.83881996e+02 3.25464750e+02 | 9.43414582e+01 -2.83881996e+02 3.25464750e+02 14 1.65887964e+02 1.95498999e+02 -3.96389613e+02 | 1.65887964e+02 1.95498999e+02 -3.96389613e+02 15 -1.01972631e+02 3.56367464e+02 3.48615428e+02 | -1.01972631e+02 3.56367464e+02 3.48615428e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTF (Configuration in file "config-Co-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 211.7859410835688 2^p V(r_1,...,r_N) = 211.78594108356842 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.64105521e+02 1.46705595e+01 -4.05079038e+02 | -3.64105521e+02 1.46705595e+01 -4.05079038e+02 1 1.04123153e+02 -1.36037527e+02 -1.51782475e+02 | 1.04123153e+02 -1.36037527e+02 -1.51782475e+02 2 3.57171322e+02 7.24886671e+01 4.64348760e+02 | 3.57171322e+02 7.24886671e+01 4.64348760e+02 3 -9.71889538e+01 4.88783002e+01 9.25127531e+01 | -9.71889538e+01 4.88783002e+01 9.25127531e+01 4 -3.64105521e+02 1.46705595e+01 -4.05079038e+02 | -3.64105521e+02 1.46705595e+01 -4.05079038e+02 5 1.04123153e+02 -1.36037527e+02 -1.51782475e+02 | 1.04123153e+02 -1.36037527e+02 -1.51782475e+02 6 3.57171322e+02 7.24886671e+01 4.64348760e+02 | 3.57171322e+02 7.24886671e+01 4.64348760e+02 7 -9.71889538e+01 4.88783002e+01 9.25127531e+01 | -9.71889538e+01 4.88783002e+01 9.25127531e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FFT (Configuration in file "config-Co-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 839.9310423630676 2^p V(r_1,...,r_N) = 839.9310423630681 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.14390197e+02 -6.66533844e+02 -1.93416668e+02 | -4.14390197e+02 -6.66533844e+02 -1.93416668e+02 1 1.34342562e+03 6.43872746e+02 1.38453724e+03 | 1.34342562e+03 6.43872746e+02 1.38453724e+03 2 2.78570567e+02 -4.18477848e+02 -3.33528015e+02 | 2.78570567e+02 -4.18477848e+02 -3.33528015e+02 3 -1.20760599e+03 4.41138946e+02 -8.57592555e+02 | -1.20760599e+03 4.41138946e+02 -8.57592555e+02 4 -4.14390197e+02 -6.66533844e+02 -1.93416668e+02 | -4.14390197e+02 -6.66533844e+02 -1.93416668e+02 5 1.34342562e+03 6.43872746e+02 1.38453724e+03 | 1.34342562e+03 6.43872746e+02 1.38453724e+03 6 2.78570567e+02 -4.18477848e+02 -3.33528015e+02 | 2.78570567e+02 -4.18477848e+02 -3.33528015e+02 7 -1.20760599e+03 4.41138946e+02 -8.57592555e+02 | -1.20760599e+03 4.41138946e+02 -8.57592555e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTT (Configuration in file "config-Cr-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 26283.943835855287 2^p V(r_1,...,r_N) = 26283.943835854934 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 | -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 1 5.47041818e+03 6.55958069e+03 -1.01772622e+03 | 5.47041818e+03 6.55958069e+03 -1.01772622e+03 2 4.84287560e+03 -2.38840996e+03 3.84120780e+03 | 4.84287560e+03 -2.38840996e+03 3.84120780e+03 3 -2.56704504e+03 5.31577248e+03 4.14646282e+03 | -2.56704504e+03 5.31577248e+03 4.14646282e+03 4 -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 | -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 5 5.47041818e+03 6.55958069e+03 -1.01772622e+03 | 5.47041818e+03 6.55958069e+03 -1.01772622e+03 6 4.84287560e+03 -2.38840996e+03 3.84120780e+03 | 4.84287560e+03 -2.38840996e+03 3.84120780e+03 7 -2.56704504e+03 5.31577248e+03 4.14646282e+03 | -2.56704504e+03 5.31577248e+03 4.14646282e+03 8 -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 | -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 9 5.47041818e+03 6.55958069e+03 -1.01772622e+03 | 5.47041818e+03 6.55958069e+03 -1.01772622e+03 10 4.84287560e+03 -2.38840996e+03 3.84120780e+03 | 4.84287560e+03 -2.38840996e+03 3.84120780e+03 11 -2.56704504e+03 5.31577248e+03 4.14646282e+03 | -2.56704504e+03 5.31577248e+03 4.14646282e+03 12 -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 | -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 13 5.47041818e+03 6.55958069e+03 -1.01772622e+03 | 5.47041818e+03 6.55958069e+03 -1.01772622e+03 14 4.84287560e+03 -2.38840996e+03 3.84120780e+03 | 4.84287560e+03 -2.38840996e+03 3.84120780e+03 15 -2.56704504e+03 5.31577248e+03 4.14646282e+03 | -2.56704504e+03 5.31577248e+03 4.14646282e+03 16 -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 | -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 17 5.47041818e+03 6.55958069e+03 -1.01772622e+03 | 5.47041818e+03 6.55958069e+03 -1.01772622e+03 18 4.84287560e+03 -2.38840996e+03 3.84120780e+03 | 4.84287560e+03 -2.38840996e+03 3.84120780e+03 19 -2.56704504e+03 5.31577248e+03 4.14646282e+03 | -2.56704504e+03 5.31577248e+03 4.14646282e+03 20 -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 | -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 21 5.47041818e+03 6.55958069e+03 -1.01772622e+03 | 5.47041818e+03 6.55958069e+03 -1.01772622e+03 22 4.84287560e+03 -2.38840996e+03 3.84120780e+03 | 4.84287560e+03 -2.38840996e+03 3.84120780e+03 23 -2.56704504e+03 5.31577248e+03 4.14646282e+03 | -2.56704504e+03 5.31577248e+03 4.14646282e+03 24 -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 | -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 25 5.47041818e+03 6.55958069e+03 -1.01772622e+03 | 5.47041818e+03 6.55958069e+03 -1.01772622e+03 26 4.84287560e+03 -2.38840996e+03 3.84120780e+03 | 4.84287560e+03 -2.38840996e+03 3.84120780e+03 27 -2.56704504e+03 5.31577248e+03 4.14646282e+03 | -2.56704504e+03 5.31577248e+03 4.14646282e+03 28 -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 | -7.74624874e+03 -9.48694321e+03 -6.96994441e+03 29 5.47041818e+03 6.55958069e+03 -1.01772622e+03 | 5.47041818e+03 6.55958069e+03 -1.01772622e+03 30 4.84287560e+03 -2.38840996e+03 3.84120780e+03 | 4.84287560e+03 -2.38840996e+03 3.84120780e+03 31 -2.56704504e+03 5.31577248e+03 4.14646282e+03 | -2.56704504e+03 5.31577248e+03 4.14646282e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTF (Configuration in file "config-Cr-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5457.926953120811 2^p V(r_1,...,r_N) = 5457.9269531207965 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.92126443e+03 -2.42942242e+03 -1.05296192e+03 | 2.92126443e+03 -2.42942242e+03 -1.05296192e+03 1 -2.95214819e+03 3.45958819e+03 -2.80054809e+03 | -2.95214819e+03 3.45958819e+03 -2.80054809e+03 2 -1.38795514e+03 -1.58822797e+03 2.26012895e+03 | -1.38795514e+03 -1.58822797e+03 2.26012895e+03 3 1.41883890e+03 5.58062206e+02 1.59338105e+03 | 1.41883890e+03 5.58062206e+02 1.59338105e+03 4 2.92126443e+03 -2.42942242e+03 -1.05296192e+03 | 2.92126443e+03 -2.42942242e+03 -1.05296192e+03 5 -2.95214819e+03 3.45958819e+03 -2.80054809e+03 | -2.95214819e+03 3.45958819e+03 -2.80054809e+03 6 -1.38795514e+03 -1.58822797e+03 2.26012895e+03 | -1.38795514e+03 -1.58822797e+03 2.26012895e+03 7 1.41883890e+03 5.58062206e+02 1.59338105e+03 | 1.41883890e+03 5.58062206e+02 1.59338105e+03 8 2.92126443e+03 -2.42942242e+03 -1.05296192e+03 | 2.92126443e+03 -2.42942242e+03 -1.05296192e+03 9 -2.95214819e+03 3.45958819e+03 -2.80054809e+03 | -2.95214819e+03 3.45958819e+03 -2.80054809e+03 10 -1.38795514e+03 -1.58822797e+03 2.26012895e+03 | -1.38795514e+03 -1.58822797e+03 2.26012895e+03 11 1.41883890e+03 5.58062206e+02 1.59338105e+03 | 1.41883890e+03 5.58062206e+02 1.59338105e+03 12 2.92126443e+03 -2.42942242e+03 -1.05296192e+03 | 2.92126443e+03 -2.42942242e+03 -1.05296192e+03 13 -2.95214819e+03 3.45958819e+03 -2.80054809e+03 | -2.95214819e+03 3.45958819e+03 -2.80054809e+03 14 -1.38795514e+03 -1.58822797e+03 2.26012895e+03 | -1.38795514e+03 -1.58822797e+03 2.26012895e+03 15 1.41883890e+03 5.58062206e+02 1.59338105e+03 | 1.41883890e+03 5.58062206e+02 1.59338105e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFT (Configuration in file "config-Cr-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4096.864338640685 2^p V(r_1,...,r_N) = 4096.8643386406875 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.02276011e+03 -1.18581186e+03 1.52360043e+03 | -1.02276011e+03 -1.18581186e+03 1.52360043e+03 1 2.44222527e+02 1.83366995e+03 -2.62558706e+02 | 2.44222527e+02 1.83366995e+03 -2.62558706e+02 2 1.06762517e+03 -1.50138527e+03 -1.26700481e+03 | 1.06762517e+03 -1.50138527e+03 -1.26700481e+03 3 -2.89087591e+02 8.53527184e+02 5.96308404e+00 | -2.89087591e+02 8.53527184e+02 5.96308404e+00 4 -1.02276011e+03 -1.18581186e+03 1.52360043e+03 | -1.02276011e+03 -1.18581186e+03 1.52360043e+03 5 2.44222527e+02 1.83366995e+03 -2.62558706e+02 | 2.44222527e+02 1.83366995e+03 -2.62558706e+02 6 1.06762517e+03 -1.50138527e+03 -1.26700481e+03 | 1.06762517e+03 -1.50138527e+03 -1.26700481e+03 7 -2.89087591e+02 8.53527184e+02 5.96308404e+00 | -2.89087591e+02 8.53527184e+02 5.96308404e+00 8 -1.02276011e+03 -1.18581186e+03 1.52360043e+03 | -1.02276011e+03 -1.18581186e+03 1.52360043e+03 9 2.44222527e+02 1.83366995e+03 -2.62558706e+02 | 2.44222527e+02 1.83366995e+03 -2.62558706e+02 10 1.06762517e+03 -1.50138527e+03 -1.26700481e+03 | 1.06762517e+03 -1.50138527e+03 -1.26700481e+03 11 -2.89087591e+02 8.53527184e+02 5.96308404e+00 | -2.89087591e+02 8.53527184e+02 5.96308404e+00 12 -1.02276011e+03 -1.18581186e+03 1.52360043e+03 | -1.02276011e+03 -1.18581186e+03 1.52360043e+03 13 2.44222527e+02 1.83366995e+03 -2.62558706e+02 | 2.44222527e+02 1.83366995e+03 -2.62558706e+02 14 1.06762517e+03 -1.50138527e+03 -1.26700481e+03 | 1.06762517e+03 -1.50138527e+03 -1.26700481e+03 15 -2.89087591e+02 8.53527184e+02 5.96308404e+00 | -2.89087591e+02 8.53527184e+02 5.96308404e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFF (Configuration in file "config-Cr-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4638.081103218315 2^p V(r_1,...,r_N) = 4638.081103218317 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.29981383e+03 -5.88732967e+03 -4.72865179e+03 | -1.29981383e+03 -5.88732967e+03 -4.72865179e+03 1 5.99916580e+02 6.81284980e+02 -1.29587808e+03 | 5.99916580e+02 6.81284980e+02 -1.29587808e+03 2 5.24154967e+03 -5.21811342e+03 2.76860304e+03 | 5.24154967e+03 -5.21811342e+03 2.76860304e+03 3 -4.54165242e+03 1.04241581e+04 3.25592683e+03 | -4.54165242e+03 1.04241581e+04 3.25592683e+03 4 -1.29981383e+03 -5.88732967e+03 -4.72865179e+03 | -1.29981383e+03 -5.88732967e+03 -4.72865179e+03 5 5.99916580e+02 6.81284980e+02 -1.29587808e+03 | 5.99916580e+02 6.81284980e+02 -1.29587808e+03 6 5.24154967e+03 -5.21811342e+03 2.76860304e+03 | 5.24154967e+03 -5.21811342e+03 2.76860304e+03 7 -4.54165242e+03 1.04241581e+04 3.25592683e+03 | -4.54165242e+03 1.04241581e+04 3.25592683e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTT (Configuration in file "config-Cr-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6560.775048708646 2^p V(r_1,...,r_N) = 6560.775048708633 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.21535027e+03 -2.43683830e+03 -2.69411271e+03 | -4.21535027e+03 -2.43683830e+03 -2.69411271e+03 1 2.90690985e+03 2.70736985e+03 -1.86673478e+03 | 2.90690985e+03 2.70736985e+03 -1.86673478e+03 2 3.19446815e+03 -1.47553908e+03 3.04683257e+03 | 3.19446815e+03 -1.47553908e+03 3.04683257e+03 3 -1.88602773e+03 1.20500753e+03 1.51401492e+03 | -1.88602773e+03 1.20500753e+03 1.51401492e+03 4 -4.21535027e+03 -2.43683830e+03 -2.69411271e+03 | -4.21535027e+03 -2.43683830e+03 -2.69411271e+03 5 2.90690985e+03 2.70736985e+03 -1.86673478e+03 | 2.90690985e+03 2.70736985e+03 -1.86673478e+03 6 3.19446815e+03 -1.47553908e+03 3.04683257e+03 | 3.19446815e+03 -1.47553908e+03 3.04683257e+03 7 -1.88602773e+03 1.20500753e+03 1.51401492e+03 | -1.88602773e+03 1.20500753e+03 1.51401492e+03 8 -4.21535027e+03 -2.43683830e+03 -2.69411271e+03 | -4.21535027e+03 -2.43683830e+03 -2.69411271e+03 9 2.90690985e+03 2.70736985e+03 -1.86673478e+03 | 2.90690985e+03 2.70736985e+03 -1.86673478e+03 10 3.19446815e+03 -1.47553908e+03 3.04683257e+03 | 3.19446815e+03 -1.47553908e+03 3.04683257e+03 11 -1.88602773e+03 1.20500753e+03 1.51401492e+03 | -1.88602773e+03 1.20500753e+03 1.51401492e+03 12 -4.21535027e+03 -2.43683830e+03 -2.69411271e+03 | -4.21535027e+03 -2.43683830e+03 -2.69411271e+03 13 2.90690985e+03 2.70736985e+03 -1.86673478e+03 | 2.90690985e+03 2.70736985e+03 -1.86673478e+03 14 3.19446815e+03 -1.47553908e+03 3.04683257e+03 | 3.19446815e+03 -1.47553908e+03 3.04683257e+03 15 -1.88602773e+03 1.20500753e+03 1.51401492e+03 | -1.88602773e+03 1.20500753e+03 1.51401492e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTF (Configuration in file "config-Cr-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6414.457765088452 2^p V(r_1,...,r_N) = 6414.45776508844 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.31088197e+03 4.97756646e+02 -4.97895915e+03 | -4.31088197e+03 4.97756646e+02 -4.97895915e+03 1 4.23895484e+03 -1.16845617e+04 -1.04592552e+04 | 4.23895484e+03 -1.16845617e+04 -1.04592552e+04 2 9.98567375e+02 9.91005784e+03 1.37533918e+04 | 9.98567375e+02 9.91005784e+03 1.37533918e+04 3 -9.26640246e+02 1.27674716e+03 1.68482257e+03 | -9.26640246e+02 1.27674716e+03 1.68482257e+03 4 -4.31088197e+03 4.97756646e+02 -4.97895915e+03 | -4.31088197e+03 4.97756646e+02 -4.97895915e+03 5 4.23895484e+03 -1.16845617e+04 -1.04592552e+04 | 4.23895484e+03 -1.16845617e+04 -1.04592552e+04 6 9.98567375e+02 9.91005784e+03 1.37533918e+04 | 9.98567375e+02 9.91005784e+03 1.37533918e+04 7 -9.26640246e+02 1.27674716e+03 1.68482257e+03 | -9.26640246e+02 1.27674716e+03 1.68482257e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FFT (Configuration in file "config-Cr-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1513.4074333034014 2^p V(r_1,...,r_N) = 1513.4074333034023 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.37539920e+03 -8.55918851e+02 1.56505628e+03 | -2.37539920e+03 -8.55918851e+02 1.56505628e+03 1 1.32245648e+03 6.37103840e+02 -4.30551500e+02 | 1.32245648e+03 6.37103840e+02 -4.30551500e+02 2 2.11525781e+03 -3.81905492e+02 -1.45314302e+03 | 2.11525781e+03 -3.81905492e+02 -1.45314302e+03 3 -1.06231509e+03 6.00720503e+02 3.18638239e+02 | -1.06231509e+03 6.00720503e+02 3.18638239e+02 4 -2.37539920e+03 -8.55918851e+02 1.56505628e+03 | -2.37539920e+03 -8.55918851e+02 1.56505628e+03 5 1.32245648e+03 6.37103840e+02 -4.30551500e+02 | 1.32245648e+03 6.37103840e+02 -4.30551500e+02 6 2.11525781e+03 -3.81905492e+02 -1.45314302e+03 | 2.11525781e+03 -3.81905492e+02 -1.45314302e+03 7 -1.06231509e+03 6.00720503e+02 3.18638239e+02 | -1.06231509e+03 6.00720503e+02 3.18638239e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = TTT (Configuration in file "config-Cs-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4683615.281746961 2^p V(r_1,...,r_N) = 4683615.2817461565 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.39179850e+05 -4.78873399e+05 6.78846284e+05 | -1.39179850e+05 -4.78873399e+05 6.78846284e+05 1 4.47120257e+05 -1.38862441e+05 4.39714309e+05 | 4.47120257e+05 -1.38862441e+05 4.39714309e+05 2 -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 | -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 3 1.19520053e+05 1.07123370e+06 -8.66338298e+05 | 1.19520053e+05 1.07123370e+06 -8.66338298e+05 4 -1.39179850e+05 -4.78873399e+05 6.78846284e+05 | -1.39179850e+05 -4.78873399e+05 6.78846284e+05 5 4.47120257e+05 -1.38862441e+05 4.39714309e+05 | 4.47120257e+05 -1.38862441e+05 4.39714309e+05 6 -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 | -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 7 1.19520053e+05 1.07123370e+06 -8.66338298e+05 | 1.19520053e+05 1.07123370e+06 -8.66338298e+05 8 -1.39179850e+05 -4.78873399e+05 6.78846284e+05 | -1.39179850e+05 -4.78873399e+05 6.78846284e+05 9 4.47120257e+05 -1.38862441e+05 4.39714309e+05 | 4.47120257e+05 -1.38862441e+05 4.39714309e+05 10 -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 | -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 11 1.19520053e+05 1.07123370e+06 -8.66338298e+05 | 1.19520053e+05 1.07123370e+06 -8.66338298e+05 12 -1.39179850e+05 -4.78873399e+05 6.78846284e+05 | -1.39179850e+05 -4.78873399e+05 6.78846284e+05 13 4.47120257e+05 -1.38862441e+05 4.39714309e+05 | 4.47120257e+05 -1.38862441e+05 4.39714309e+05 14 -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 | -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 15 1.19520053e+05 1.07123370e+06 -8.66338298e+05 | 1.19520053e+05 1.07123370e+06 -8.66338298e+05 16 -1.39179850e+05 -4.78873399e+05 6.78846284e+05 | -1.39179850e+05 -4.78873399e+05 6.78846284e+05 17 4.47120257e+05 -1.38862441e+05 4.39714309e+05 | 4.47120257e+05 -1.38862441e+05 4.39714309e+05 18 -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 | -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 19 1.19520053e+05 1.07123370e+06 -8.66338298e+05 | 1.19520053e+05 1.07123370e+06 -8.66338298e+05 20 -1.39179850e+05 -4.78873399e+05 6.78846284e+05 | -1.39179850e+05 -4.78873399e+05 6.78846284e+05 21 4.47120257e+05 -1.38862441e+05 4.39714309e+05 | 4.47120257e+05 -1.38862441e+05 4.39714309e+05 22 -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 | -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 23 1.19520053e+05 1.07123370e+06 -8.66338298e+05 | 1.19520053e+05 1.07123370e+06 -8.66338298e+05 24 -1.39179850e+05 -4.78873399e+05 6.78846284e+05 | -1.39179850e+05 -4.78873399e+05 6.78846284e+05 25 4.47120257e+05 -1.38862441e+05 4.39714309e+05 | 4.47120257e+05 -1.38862441e+05 4.39714309e+05 26 -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 | -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 27 1.19520053e+05 1.07123370e+06 -8.66338298e+05 | 1.19520053e+05 1.07123370e+06 -8.66338298e+05 28 -1.39179850e+05 -4.78873399e+05 6.78846284e+05 | -1.39179850e+05 -4.78873399e+05 6.78846284e+05 29 4.47120257e+05 -1.38862441e+05 4.39714309e+05 | 4.47120257e+05 -1.38862441e+05 4.39714309e+05 30 -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 | -4.27460460e+05 -4.53497860e+05 -2.52222296e+05 31 1.19520053e+05 1.07123370e+06 -8.66338298e+05 | 1.19520053e+05 1.07123370e+06 -8.66338298e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = TTF (Configuration in file "config-Cs-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2082558.0348958608 2^p V(r_1,...,r_N) = 2082558.0348958552 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.17729600e+05 5.46456282e+05 -5.12524206e+05 | 2.17729600e+05 5.46456282e+05 -5.12524206e+05 1 -4.65802723e+05 -6.21373284e+05 -1.04925507e+06 | -4.65802723e+05 -6.21373284e+05 -1.04925507e+06 2 -4.55860258e+05 8.30159510e+05 8.94731876e+05 | -4.55860258e+05 8.30159510e+05 8.94731876e+05 3 7.03933381e+05 -7.55242509e+05 6.67047403e+05 | 7.03933381e+05 -7.55242509e+05 6.67047403e+05 4 2.17729600e+05 5.46456282e+05 -5.12524206e+05 | 2.17729600e+05 5.46456282e+05 -5.12524206e+05 5 -4.65802723e+05 -6.21373284e+05 -1.04925507e+06 | -4.65802723e+05 -6.21373284e+05 -1.04925507e+06 6 -4.55860258e+05 8.30159510e+05 8.94731876e+05 | -4.55860258e+05 8.30159510e+05 8.94731876e+05 7 7.03933381e+05 -7.55242509e+05 6.67047403e+05 | 7.03933381e+05 -7.55242509e+05 6.67047403e+05 8 2.17729600e+05 5.46456282e+05 -5.12524206e+05 | 2.17729600e+05 5.46456282e+05 -5.12524206e+05 9 -4.65802723e+05 -6.21373284e+05 -1.04925507e+06 | -4.65802723e+05 -6.21373284e+05 -1.04925507e+06 10 -4.55860258e+05 8.30159510e+05 8.94731876e+05 | -4.55860258e+05 8.30159510e+05 8.94731876e+05 11 7.03933381e+05 -7.55242509e+05 6.67047403e+05 | 7.03933381e+05 -7.55242509e+05 6.67047403e+05 12 2.17729600e+05 5.46456282e+05 -5.12524206e+05 | 2.17729600e+05 5.46456282e+05 -5.12524206e+05 13 -4.65802723e+05 -6.21373284e+05 -1.04925507e+06 | -4.65802723e+05 -6.21373284e+05 -1.04925507e+06 14 -4.55860258e+05 8.30159510e+05 8.94731876e+05 | -4.55860258e+05 8.30159510e+05 8.94731876e+05 15 7.03933381e+05 -7.55242509e+05 6.67047403e+05 | 7.03933381e+05 -7.55242509e+05 6.67047403e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = TFT (Configuration in file "config-Cs-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2400919.5450618095 2^p V(r_1,...,r_N) = 2400919.545061806 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.02904419e+05 -2.77272815e+05 3.12597318e+05 | -3.02904419e+05 -2.77272815e+05 3.12597318e+05 1 2.11841481e+05 6.09688410e+05 5.82418718e+05 | 2.11841481e+05 6.09688410e+05 5.82418718e+05 2 1.73850632e+06 -2.10619637e+06 -5.63069996e+05 | 1.73850632e+06 -2.10619637e+06 -5.63069996e+05 3 -1.64744338e+06 1.77378077e+06 -3.31946040e+05 | -1.64744338e+06 1.77378077e+06 -3.31946040e+05 4 -3.02904419e+05 -2.77272815e+05 3.12597318e+05 | -3.02904419e+05 -2.77272815e+05 3.12597318e+05 5 2.11841481e+05 6.09688410e+05 5.82418718e+05 | 2.11841481e+05 6.09688410e+05 5.82418718e+05 6 1.73850632e+06 -2.10619637e+06 -5.63069996e+05 | 1.73850632e+06 -2.10619637e+06 -5.63069996e+05 7 -1.64744338e+06 1.77378077e+06 -3.31946040e+05 | -1.64744338e+06 1.77378077e+06 -3.31946040e+05 8 -3.02904419e+05 -2.77272815e+05 3.12597318e+05 | -3.02904419e+05 -2.77272815e+05 3.12597318e+05 9 2.11841481e+05 6.09688410e+05 5.82418718e+05 | 2.11841481e+05 6.09688410e+05 5.82418718e+05 10 1.73850632e+06 -2.10619637e+06 -5.63069996e+05 | 1.73850632e+06 -2.10619637e+06 -5.63069996e+05 11 -1.64744338e+06 1.77378077e+06 -3.31946040e+05 | -1.64744338e+06 1.77378077e+06 -3.31946040e+05 12 -3.02904419e+05 -2.77272815e+05 3.12597318e+05 | -3.02904419e+05 -2.77272815e+05 3.12597318e+05 13 2.11841481e+05 6.09688410e+05 5.82418718e+05 | 2.11841481e+05 6.09688410e+05 5.82418718e+05 14 1.73850632e+06 -2.10619637e+06 -5.63069996e+05 | 1.73850632e+06 -2.10619637e+06 -5.63069996e+05 15 -1.64744338e+06 1.77378077e+06 -3.31946040e+05 | -1.64744338e+06 1.77378077e+06 -3.31946040e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = TFF (Configuration in file "config-Cs-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1837803.411984287 2^p V(r_1,...,r_N) = 1837803.4119842842 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.53861588e+05 -6.86440168e+05 -2.74584501e+05 | 5.53861588e+05 -6.86440168e+05 -2.74584501e+05 1 -4.61448557e+05 9.58449540e+05 -2.86247248e+05 | -4.61448557e+05 9.58449540e+05 -2.86247248e+05 2 3.65180176e+06 -4.03470943e+06 -3.39904811e+05 | 3.65180176e+06 -4.03470943e+06 -3.39904811e+05 3 -3.74421479e+06 3.76270006e+06 9.00736560e+05 | -3.74421479e+06 3.76270006e+06 9.00736560e+05 4 5.53861588e+05 -6.86440168e+05 -2.74584501e+05 | 5.53861588e+05 -6.86440168e+05 -2.74584501e+05 5 -4.61448557e+05 9.58449540e+05 -2.86247248e+05 | -4.61448557e+05 9.58449540e+05 -2.86247248e+05 6 3.65180176e+06 -4.03470943e+06 -3.39904811e+05 | 3.65180176e+06 -4.03470943e+06 -3.39904811e+05 7 -3.74421479e+06 3.76270006e+06 9.00736560e+05 | -3.74421479e+06 3.76270006e+06 9.00736560e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = FTT (Configuration in file "config-Cs-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1674555.830118362 2^p V(r_1,...,r_N) = 1674555.830118347 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.09452275e+05 9.48209817e+05 -7.38131231e+05 | -3.09452275e+05 9.48209817e+05 -7.38131231e+05 1 8.84434512e+05 -4.27410600e+05 -5.70676488e+05 | 8.84434512e+05 -4.27410600e+05 -5.70676488e+05 2 1.58455383e+05 1.74092043e+05 1.76920634e+05 | 1.58455383e+05 1.74092043e+05 1.76920634e+05 3 -7.33437620e+05 -6.94891260e+05 1.13188709e+06 | -7.33437620e+05 -6.94891260e+05 1.13188709e+06 4 -3.09452275e+05 9.48209817e+05 -7.38131231e+05 | -3.09452275e+05 9.48209817e+05 -7.38131231e+05 5 8.84434512e+05 -4.27410600e+05 -5.70676488e+05 | 8.84434512e+05 -4.27410600e+05 -5.70676488e+05 6 1.58455383e+05 1.74092043e+05 1.76920634e+05 | 1.58455383e+05 1.74092043e+05 1.76920634e+05 7 -7.33437620e+05 -6.94891260e+05 1.13188709e+06 | -7.33437620e+05 -6.94891260e+05 1.13188709e+06 8 -3.09452275e+05 9.48209817e+05 -7.38131231e+05 | -3.09452275e+05 9.48209817e+05 -7.38131231e+05 9 8.84434512e+05 -4.27410600e+05 -5.70676488e+05 | 8.84434512e+05 -4.27410600e+05 -5.70676488e+05 10 1.58455383e+05 1.74092043e+05 1.76920634e+05 | 1.58455383e+05 1.74092043e+05 1.76920634e+05 11 -7.33437620e+05 -6.94891260e+05 1.13188709e+06 | -7.33437620e+05 -6.94891260e+05 1.13188709e+06 12 -3.09452275e+05 9.48209817e+05 -7.38131231e+05 | -3.09452275e+05 9.48209817e+05 -7.38131231e+05 13 8.84434512e+05 -4.27410600e+05 -5.70676488e+05 | 8.84434512e+05 -4.27410600e+05 -5.70676488e+05 14 1.58455383e+05 1.74092043e+05 1.76920634e+05 | 1.58455383e+05 1.74092043e+05 1.76920634e+05 15 -7.33437620e+05 -6.94891260e+05 1.13188709e+06 | -7.33437620e+05 -6.94891260e+05 1.13188709e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = FTF (Configuration in file "config-Cs-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2779905.8230644763 2^p V(r_1,...,r_N) = 2779905.8230644767 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.19327306e+06 -9.93476010e+05 -5.04435875e+06 | -5.19327306e+06 -9.93476010e+05 -5.04435875e+06 1 5.90736136e+05 9.25057895e+05 -7.88367153e+05 | 5.90736136e+05 9.25057895e+05 -7.88367153e+05 2 5.93621565e+06 -1.52381312e+06 5.10231739e+06 | 5.93621565e+06 -1.52381312e+06 5.10231739e+06 3 -1.33367873e+06 1.59223124e+06 7.30408505e+05 | -1.33367873e+06 1.59223124e+06 7.30408505e+05 4 -5.19327306e+06 -9.93476010e+05 -5.04435875e+06 | -5.19327306e+06 -9.93476010e+05 -5.04435875e+06 5 5.90736136e+05 9.25057895e+05 -7.88367153e+05 | 5.90736136e+05 9.25057895e+05 -7.88367153e+05 6 5.93621565e+06 -1.52381312e+06 5.10231739e+06 | 5.93621565e+06 -1.52381312e+06 5.10231739e+06 7 -1.33367873e+06 1.59223124e+06 7.30408505e+05 | -1.33367873e+06 1.59223124e+06 7.30408505e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cs, PBC = FFT (Configuration in file "config-Cs-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1597462.7088779944 2^p V(r_1,...,r_N) = 1597462.7088779935 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.20093469e+06 -5.37777415e+05 -2.75685738e+06 | -3.20093469e+06 -5.37777415e+05 -2.75685738e+06 1 6.59086885e+05 4.08337786e+05 -4.67556512e+05 | 6.59086885e+05 4.08337786e+05 -4.67556512e+05 2 3.24393845e+06 -1.18817612e+05 2.79264907e+06 | 3.24393845e+06 -1.18817612e+05 2.79264907e+06 3 -7.02090637e+05 2.48257241e+05 4.31764816e+05 | -7.02090637e+05 2.48257241e+05 4.31764816e+05 4 -3.20093469e+06 -5.37777415e+05 -2.75685738e+06 | -3.20093469e+06 -5.37777415e+05 -2.75685738e+06 5 6.59086885e+05 4.08337786e+05 -4.67556512e+05 | 6.59086885e+05 4.08337786e+05 -4.67556512e+05 6 3.24393845e+06 -1.18817612e+05 2.79264907e+06 | 3.24393845e+06 -1.18817612e+05 2.79264907e+06 7 -7.02090637e+05 2.48257241e+05 4.31764816e+05 | -7.02090637e+05 2.48257241e+05 4.31764816e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13686.628346055013 2^p V(r_1,...,r_N) = 13686.628346055346 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.47220083e+03 2.20953226e+03 -3.71829420e+03 | 2.47220083e+03 2.20953226e+03 -3.71829420e+03 1 -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 | -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 2 -3.08336553e+03 2.86851441e+03 4.72937568e+03 | -3.08336553e+03 2.86851441e+03 4.72937568e+03 3 8.27796818e+02 -2.79518913e+03 1.74565780e+03 | 8.27796818e+02 -2.79518913e+03 1.74565780e+03 4 2.47220083e+03 2.20953226e+03 -3.71829420e+03 | 2.47220083e+03 2.20953226e+03 -3.71829420e+03 5 -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 | -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 6 -3.08336553e+03 2.86851441e+03 4.72937568e+03 | -3.08336553e+03 2.86851441e+03 4.72937568e+03 7 8.27796818e+02 -2.79518913e+03 1.74565780e+03 | 8.27796818e+02 -2.79518913e+03 1.74565780e+03 8 2.47220083e+03 2.20953226e+03 -3.71829420e+03 | 2.47220083e+03 2.20953226e+03 -3.71829420e+03 9 -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 | -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 10 -3.08336553e+03 2.86851441e+03 4.72937568e+03 | -3.08336553e+03 2.86851441e+03 4.72937568e+03 11 8.27796818e+02 -2.79518913e+03 1.74565780e+03 | 8.27796818e+02 -2.79518913e+03 1.74565780e+03 12 2.47220083e+03 2.20953226e+03 -3.71829420e+03 | 2.47220083e+03 2.20953226e+03 -3.71829420e+03 13 -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 | -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 14 -3.08336553e+03 2.86851441e+03 4.72937568e+03 | -3.08336553e+03 2.86851441e+03 4.72937568e+03 15 8.27796818e+02 -2.79518913e+03 1.74565780e+03 | 8.27796818e+02 -2.79518913e+03 1.74565780e+03 16 2.47220083e+03 2.20953226e+03 -3.71829420e+03 | 2.47220083e+03 2.20953226e+03 -3.71829420e+03 17 -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 | -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 18 -3.08336553e+03 2.86851441e+03 4.72937568e+03 | -3.08336553e+03 2.86851441e+03 4.72937568e+03 19 8.27796818e+02 -2.79518913e+03 1.74565780e+03 | 8.27796818e+02 -2.79518913e+03 1.74565780e+03 20 2.47220083e+03 2.20953226e+03 -3.71829420e+03 | 2.47220083e+03 2.20953226e+03 -3.71829420e+03 21 -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 | -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 22 -3.08336553e+03 2.86851441e+03 4.72937568e+03 | -3.08336553e+03 2.86851441e+03 4.72937568e+03 23 8.27796818e+02 -2.79518913e+03 1.74565780e+03 | 8.27796818e+02 -2.79518913e+03 1.74565780e+03 24 2.47220083e+03 2.20953226e+03 -3.71829420e+03 | 2.47220083e+03 2.20953226e+03 -3.71829420e+03 25 -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 | -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 26 -3.08336553e+03 2.86851441e+03 4.72937568e+03 | -3.08336553e+03 2.86851441e+03 4.72937568e+03 27 8.27796818e+02 -2.79518913e+03 1.74565780e+03 | 8.27796818e+02 -2.79518913e+03 1.74565780e+03 28 2.47220083e+03 2.20953226e+03 -3.71829420e+03 | 2.47220083e+03 2.20953226e+03 -3.71829420e+03 29 -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 | -2.16632118e+02 -2.28285754e+03 -2.75673929e+03 30 -3.08336553e+03 2.86851441e+03 4.72937568e+03 | -3.08336553e+03 2.86851441e+03 4.72937568e+03 31 8.27796818e+02 -2.79518913e+03 1.74565780e+03 | 8.27796818e+02 -2.79518913e+03 1.74565780e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19410.38085541315 2^p V(r_1,...,r_N) = 19410.380855413183 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.62275326e+03 5.80864608e+03 -5.40875761e+03 | 1.62275326e+03 5.80864608e+03 -5.40875761e+03 1 -2.32123889e+04 -2.95018692e+03 -2.13176022e+04 | -2.32123889e+04 -2.95018692e+03 -2.13176022e+04 2 3.97390728e+02 3.84705850e+02 1.08678204e+03 | 3.97390728e+02 3.84705850e+02 1.08678204e+03 3 2.11922449e+04 -3.24316502e+03 2.56395778e+04 | 2.11922449e+04 -3.24316502e+03 2.56395778e+04 4 1.62275326e+03 5.80864608e+03 -5.40875761e+03 | 1.62275326e+03 5.80864608e+03 -5.40875761e+03 5 -2.32123889e+04 -2.95018692e+03 -2.13176022e+04 | -2.32123889e+04 -2.95018692e+03 -2.13176022e+04 6 3.97390728e+02 3.84705850e+02 1.08678204e+03 | 3.97390728e+02 3.84705850e+02 1.08678204e+03 7 2.11922449e+04 -3.24316502e+03 2.56395778e+04 | 2.11922449e+04 -3.24316502e+03 2.56395778e+04 8 1.62275326e+03 5.80864608e+03 -5.40875761e+03 | 1.62275326e+03 5.80864608e+03 -5.40875761e+03 9 -2.32123889e+04 -2.95018692e+03 -2.13176022e+04 | -2.32123889e+04 -2.95018692e+03 -2.13176022e+04 10 3.97390728e+02 3.84705850e+02 1.08678204e+03 | 3.97390728e+02 3.84705850e+02 1.08678204e+03 11 2.11922449e+04 -3.24316502e+03 2.56395778e+04 | 2.11922449e+04 -3.24316502e+03 2.56395778e+04 12 1.62275326e+03 5.80864608e+03 -5.40875761e+03 | 1.62275326e+03 5.80864608e+03 -5.40875761e+03 13 -2.32123889e+04 -2.95018692e+03 -2.13176022e+04 | -2.32123889e+04 -2.95018692e+03 -2.13176022e+04 14 3.97390728e+02 3.84705850e+02 1.08678204e+03 | 3.97390728e+02 3.84705850e+02 1.08678204e+03 15 2.11922449e+04 -3.24316502e+03 2.56395778e+04 | 2.11922449e+04 -3.24316502e+03 2.56395778e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9199.823746215168 2^p V(r_1,...,r_N) = 9199.823746215177 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.01875747e+03 -3.79545034e+03 3.43341495e+03 | -1.01875747e+03 -3.79545034e+03 3.43341495e+03 1 2.59929503e+03 5.61663936e+03 -6.41739563e+03 | 2.59929503e+03 5.61663936e+03 -6.41739563e+03 2 1.27855007e+03 -6.07205800e+03 3.52075553e+03 | 1.27855007e+03 -6.07205800e+03 3.52075553e+03 3 -2.85908764e+03 4.25086898e+03 -5.36774850e+02 | -2.85908764e+03 4.25086898e+03 -5.36774850e+02 4 -1.01875747e+03 -3.79545034e+03 3.43341495e+03 | -1.01875747e+03 -3.79545034e+03 3.43341495e+03 5 2.59929503e+03 5.61663936e+03 -6.41739563e+03 | 2.59929503e+03 5.61663936e+03 -6.41739563e+03 6 1.27855007e+03 -6.07205800e+03 3.52075553e+03 | 1.27855007e+03 -6.07205800e+03 3.52075553e+03 7 -2.85908764e+03 4.25086898e+03 -5.36774850e+02 | -2.85908764e+03 4.25086898e+03 -5.36774850e+02 8 -1.01875747e+03 -3.79545034e+03 3.43341495e+03 | -1.01875747e+03 -3.79545034e+03 3.43341495e+03 9 2.59929503e+03 5.61663936e+03 -6.41739563e+03 | 2.59929503e+03 5.61663936e+03 -6.41739563e+03 10 1.27855007e+03 -6.07205800e+03 3.52075553e+03 | 1.27855007e+03 -6.07205800e+03 3.52075553e+03 11 -2.85908764e+03 4.25086898e+03 -5.36774850e+02 | -2.85908764e+03 4.25086898e+03 -5.36774850e+02 12 -1.01875747e+03 -3.79545034e+03 3.43341495e+03 | -1.01875747e+03 -3.79545034e+03 3.43341495e+03 13 2.59929503e+03 5.61663936e+03 -6.41739563e+03 | 2.59929503e+03 5.61663936e+03 -6.41739563e+03 14 1.27855007e+03 -6.07205800e+03 3.52075553e+03 | 1.27855007e+03 -6.07205800e+03 3.52075553e+03 15 -2.85908764e+03 4.25086898e+03 -5.36774850e+02 | -2.85908764e+03 4.25086898e+03 -5.36774850e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9036.60634631381 2^p V(r_1,...,r_N) = 9036.606346313822 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.06767512e+04 -1.74607714e+04 -3.99335779e+03 | -2.06767512e+04 -1.74607714e+04 -3.99335779e+03 1 1.64027892e+04 1.90399483e+04 -4.87043704e+03 | 1.64027892e+04 1.90399483e+04 -4.87043704e+03 2 5.92423648e+03 -3.70997481e+03 6.93159690e+03 | 5.92423648e+03 -3.70997481e+03 6.93159690e+03 3 -1.65027453e+03 2.13079796e+03 1.93219793e+03 | -1.65027453e+03 2.13079796e+03 1.93219793e+03 4 -2.06767512e+04 -1.74607714e+04 -3.99335779e+03 | -2.06767512e+04 -1.74607714e+04 -3.99335779e+03 5 1.64027892e+04 1.90399483e+04 -4.87043704e+03 | 1.64027892e+04 1.90399483e+04 -4.87043704e+03 6 5.92423648e+03 -3.70997481e+03 6.93159690e+03 | 5.92423648e+03 -3.70997481e+03 6.93159690e+03 7 -1.65027453e+03 2.13079796e+03 1.93219793e+03 | -1.65027453e+03 2.13079796e+03 1.93219793e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1721.6073875986085 2^p V(r_1,...,r_N) = 1721.6073875986026 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.63112316e+02 2.37171928e+02 -4.33690495e+02 | -9.63112316e+02 2.37171928e+02 -4.33690495e+02 1 4.95634047e+02 -7.85339332e+02 -5.58358486e+02 | 4.95634047e+02 -7.85339332e+02 -5.58358486e+02 2 9.06161375e+02 7.43464870e+02 8.91193616e+02 | 9.06161375e+02 7.43464870e+02 8.91193616e+02 3 -4.38683106e+02 -1.95297466e+02 1.00855365e+02 | -4.38683106e+02 -1.95297466e+02 1.00855365e+02 4 -9.63112316e+02 2.37171928e+02 -4.33690495e+02 | -9.63112316e+02 2.37171928e+02 -4.33690495e+02 5 4.95634047e+02 -7.85339332e+02 -5.58358486e+02 | 4.95634047e+02 -7.85339332e+02 -5.58358486e+02 6 9.06161375e+02 7.43464870e+02 8.91193616e+02 | 9.06161375e+02 7.43464870e+02 8.91193616e+02 7 -4.38683106e+02 -1.95297466e+02 1.00855365e+02 | -4.38683106e+02 -1.95297466e+02 1.00855365e+02 8 -9.63112316e+02 2.37171928e+02 -4.33690495e+02 | -9.63112316e+02 2.37171928e+02 -4.33690495e+02 9 4.95634047e+02 -7.85339332e+02 -5.58358486e+02 | 4.95634047e+02 -7.85339332e+02 -5.58358486e+02 10 9.06161375e+02 7.43464870e+02 8.91193616e+02 | 9.06161375e+02 7.43464870e+02 8.91193616e+02 11 -4.38683106e+02 -1.95297466e+02 1.00855365e+02 | -4.38683106e+02 -1.95297466e+02 1.00855365e+02 12 -9.63112316e+02 2.37171928e+02 -4.33690495e+02 | -9.63112316e+02 2.37171928e+02 -4.33690495e+02 13 4.95634047e+02 -7.85339332e+02 -5.58358486e+02 | 4.95634047e+02 -7.85339332e+02 -5.58358486e+02 14 9.06161375e+02 7.43464870e+02 8.91193616e+02 | 9.06161375e+02 7.43464870e+02 8.91193616e+02 15 -4.38683106e+02 -1.95297466e+02 1.00855365e+02 | -4.38683106e+02 -1.95297466e+02 1.00855365e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3285.566952963413 2^p V(r_1,...,r_N) = 3285.566952963412 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.97740580e+03 1.12055564e+03 -4.57118520e+03 | -1.97740580e+03 1.12055564e+03 -4.57118520e+03 1 1.86523143e+03 3.31031886e+03 -3.06987428e+03 | 1.86523143e+03 3.31031886e+03 -3.06987428e+03 2 1.38827667e+03 -2.92693251e+03 5.43685952e+03 | 1.38827667e+03 -2.92693251e+03 5.43685952e+03 3 -1.27610231e+03 -1.50394199e+03 2.20419995e+03 | -1.27610231e+03 -1.50394199e+03 2.20419995e+03 4 -1.97740580e+03 1.12055564e+03 -4.57118520e+03 | -1.97740580e+03 1.12055564e+03 -4.57118520e+03 5 1.86523143e+03 3.31031886e+03 -3.06987428e+03 | 1.86523143e+03 3.31031886e+03 -3.06987428e+03 6 1.38827667e+03 -2.92693251e+03 5.43685952e+03 | 1.38827667e+03 -2.92693251e+03 5.43685952e+03 7 -1.27610231e+03 -1.50394199e+03 2.20419995e+03 | -1.27610231e+03 -1.50394199e+03 2.20419995e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1011.541037609146 2^p V(r_1,...,r_N) = 1011.541037609147 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.50418233e+02 -8.91913441e+02 5.45211255e+02 | -5.50418233e+02 -8.91913441e+02 5.45211255e+02 1 7.22289303e+02 7.24798884e+02 -5.42774949e+02 | 7.22289303e+02 7.24798884e+02 -5.42774949e+02 2 6.60744493e+02 -1.08386590e+03 3.33008779e+02 | 6.60744493e+02 -1.08386590e+03 3.33008779e+02 3 -8.32615563e+02 1.25098045e+03 -3.35445085e+02 | -8.32615563e+02 1.25098045e+03 -3.35445085e+02 4 -5.50418233e+02 -8.91913441e+02 5.45211255e+02 | -5.50418233e+02 -8.91913441e+02 5.45211255e+02 5 7.22289303e+02 7.24798884e+02 -5.42774949e+02 | 7.22289303e+02 7.24798884e+02 -5.42774949e+02 6 6.60744493e+02 -1.08386590e+03 3.33008779e+02 | 6.60744493e+02 -1.08386590e+03 3.33008779e+02 7 -8.32615563e+02 1.25098045e+03 -3.35445085e+02 | -8.32615563e+02 1.25098045e+03 -3.35445085e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Db, PBC = TTT (Configuration in file "config-Db-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 148597.57242385508 2^p V(r_1,...,r_N) = 148597.57242385106 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.73265210e+04 4.19586185e+04 -2.76022609e+04 | -2.73265210e+04 4.19586185e+04 -2.76022609e+04 1 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 | 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 2 7.71192129e+03 2.50642175e+04 2.07728000e+04 | 7.71192129e+03 2.50642175e+04 2.07728000e+04 3 -9.52713878e+03 -2.64881135e+04 2.96300525e+04 | -9.52713878e+03 -2.64881135e+04 2.96300525e+04 4 -2.73265210e+04 4.19586185e+04 -2.76022609e+04 | -2.73265210e+04 4.19586185e+04 -2.76022609e+04 5 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 | 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 6 7.71192129e+03 2.50642175e+04 2.07728000e+04 | 7.71192129e+03 2.50642175e+04 2.07728000e+04 7 -9.52713878e+03 -2.64881135e+04 2.96300525e+04 | -9.52713878e+03 -2.64881135e+04 2.96300525e+04 8 -2.73265210e+04 4.19586185e+04 -2.76022609e+04 | -2.73265210e+04 4.19586185e+04 -2.76022609e+04 9 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 | 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 10 7.71192129e+03 2.50642175e+04 2.07728000e+04 | 7.71192129e+03 2.50642175e+04 2.07728000e+04 11 -9.52713878e+03 -2.64881135e+04 2.96300525e+04 | -9.52713878e+03 -2.64881135e+04 2.96300525e+04 12 -2.73265210e+04 4.19586185e+04 -2.76022609e+04 | -2.73265210e+04 4.19586185e+04 -2.76022609e+04 13 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 | 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 14 7.71192129e+03 2.50642175e+04 2.07728000e+04 | 7.71192129e+03 2.50642175e+04 2.07728000e+04 15 -9.52713878e+03 -2.64881135e+04 2.96300525e+04 | -9.52713878e+03 -2.64881135e+04 2.96300525e+04 16 -2.73265210e+04 4.19586185e+04 -2.76022609e+04 | -2.73265210e+04 4.19586185e+04 -2.76022609e+04 17 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 | 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 18 7.71192129e+03 2.50642175e+04 2.07728000e+04 | 7.71192129e+03 2.50642175e+04 2.07728000e+04 19 -9.52713878e+03 -2.64881135e+04 2.96300525e+04 | -9.52713878e+03 -2.64881135e+04 2.96300525e+04 20 -2.73265210e+04 4.19586185e+04 -2.76022609e+04 | -2.73265210e+04 4.19586185e+04 -2.76022609e+04 21 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 | 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 22 7.71192129e+03 2.50642175e+04 2.07728000e+04 | 7.71192129e+03 2.50642175e+04 2.07728000e+04 23 -9.52713878e+03 -2.64881135e+04 2.96300525e+04 | -9.52713878e+03 -2.64881135e+04 2.96300525e+04 24 -2.73265210e+04 4.19586185e+04 -2.76022609e+04 | -2.73265210e+04 4.19586185e+04 -2.76022609e+04 25 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 | 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 26 7.71192129e+03 2.50642175e+04 2.07728000e+04 | 7.71192129e+03 2.50642175e+04 2.07728000e+04 27 -9.52713878e+03 -2.64881135e+04 2.96300525e+04 | -9.52713878e+03 -2.64881135e+04 2.96300525e+04 28 -2.73265210e+04 4.19586185e+04 -2.76022609e+04 | -2.73265210e+04 4.19586185e+04 -2.76022609e+04 29 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 | 2.91417385e+04 -4.05347225e+04 -2.28005916e+04 30 7.71192129e+03 2.50642175e+04 2.07728000e+04 | 7.71192129e+03 2.50642175e+04 2.07728000e+04 31 -9.52713878e+03 -2.64881135e+04 2.96300525e+04 | -9.52713878e+03 -2.64881135e+04 2.96300525e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Db, PBC = TTF (Configuration in file "config-Db-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 48006.14220240496 2^p V(r_1,...,r_N) = 48006.14220240527 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.55641236e+03 1.94699127e+04 -2.38990841e+04 | -6.55641236e+03 1.94699127e+04 -2.38990841e+04 1 5.27129926e+03 -1.64609979e+03 -1.22611978e+04 | 5.27129926e+03 -1.64609979e+03 -1.22611978e+04 2 1.72382011e+04 1.35528723e+04 1.16495718e+04 | 1.72382011e+04 1.35528723e+04 1.16495718e+04 3 -1.59530880e+04 -3.13766851e+04 2.45107101e+04 | -1.59530880e+04 -3.13766851e+04 2.45107101e+04 4 -6.55641236e+03 1.94699127e+04 -2.38990841e+04 | -6.55641236e+03 1.94699127e+04 -2.38990841e+04 5 5.27129926e+03 -1.64609979e+03 -1.22611978e+04 | 5.27129926e+03 -1.64609979e+03 -1.22611978e+04 6 1.72382011e+04 1.35528723e+04 1.16495718e+04 | 1.72382011e+04 1.35528723e+04 1.16495718e+04 7 -1.59530880e+04 -3.13766851e+04 2.45107101e+04 | -1.59530880e+04 -3.13766851e+04 2.45107101e+04 8 -6.55641236e+03 1.94699127e+04 -2.38990841e+04 | -6.55641236e+03 1.94699127e+04 -2.38990841e+04 9 5.27129926e+03 -1.64609979e+03 -1.22611978e+04 | 5.27129926e+03 -1.64609979e+03 -1.22611978e+04 10 1.72382011e+04 1.35528723e+04 1.16495718e+04 | 1.72382011e+04 1.35528723e+04 1.16495718e+04 11 -1.59530880e+04 -3.13766851e+04 2.45107101e+04 | -1.59530880e+04 -3.13766851e+04 2.45107101e+04 12 -6.55641236e+03 1.94699127e+04 -2.38990841e+04 | -6.55641236e+03 1.94699127e+04 -2.38990841e+04 13 5.27129926e+03 -1.64609979e+03 -1.22611978e+04 | 5.27129926e+03 -1.64609979e+03 -1.22611978e+04 14 1.72382011e+04 1.35528723e+04 1.16495718e+04 | 1.72382011e+04 1.35528723e+04 1.16495718e+04 15 -1.59530880e+04 -3.13766851e+04 2.45107101e+04 | -1.59530880e+04 -3.13766851e+04 2.45107101e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Db, PBC = TFT (Configuration in file "config-Db-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 22564.58187991482 2^p V(r_1,...,r_N) = 22564.58187991471 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.87342575e+03 -5.95380395e+03 -1.43971922e+03 | -1.87342575e+03 -5.95380395e+03 -1.43971922e+03 1 -6.16544695e+03 7.31961906e+03 -1.05761251e+04 | -6.16544695e+03 7.31961906e+03 -1.05761251e+04 2 -2.84339564e+03 -8.97149227e+03 3.12981193e+03 | -2.84339564e+03 -8.97149227e+03 3.12981193e+03 3 1.08822683e+04 7.60567716e+03 8.88603236e+03 | 1.08822683e+04 7.60567716e+03 8.88603236e+03 4 -1.87342575e+03 -5.95380395e+03 -1.43971922e+03 | -1.87342575e+03 -5.95380395e+03 -1.43971922e+03 5 -6.16544695e+03 7.31961906e+03 -1.05761251e+04 | -6.16544695e+03 7.31961906e+03 -1.05761251e+04 6 -2.84339564e+03 -8.97149227e+03 3.12981193e+03 | -2.84339564e+03 -8.97149227e+03 3.12981193e+03 7 1.08822683e+04 7.60567716e+03 8.88603236e+03 | 1.08822683e+04 7.60567716e+03 8.88603236e+03 8 -1.87342575e+03 -5.95380395e+03 -1.43971922e+03 | -1.87342575e+03 -5.95380395e+03 -1.43971922e+03 9 -6.16544695e+03 7.31961906e+03 -1.05761251e+04 | -6.16544695e+03 7.31961906e+03 -1.05761251e+04 10 -2.84339564e+03 -8.97149227e+03 3.12981193e+03 | -2.84339564e+03 -8.97149227e+03 3.12981193e+03 11 1.08822683e+04 7.60567716e+03 8.88603236e+03 | 1.08822683e+04 7.60567716e+03 8.88603236e+03 12 -1.87342575e+03 -5.95380395e+03 -1.43971922e+03 | -1.87342575e+03 -5.95380395e+03 -1.43971922e+03 13 -6.16544695e+03 7.31961906e+03 -1.05761251e+04 | -6.16544695e+03 7.31961906e+03 -1.05761251e+04 14 -2.84339564e+03 -8.97149227e+03 3.12981193e+03 | -2.84339564e+03 -8.97149227e+03 3.12981193e+03 15 1.08822683e+04 7.60567716e+03 8.88603236e+03 | 1.08822683e+04 7.60567716e+03 8.88603236e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Db, PBC = TFF (Configuration in file "config-Db-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6446.92808703632 2^p V(r_1,...,r_N) = 6446.928087036327 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.85219749e+03 -5.10586538e+03 -1.94412957e+03 | -1.85219749e+03 -5.10586538e+03 -1.94412957e+03 1 3.77697614e+03 4.21007013e+03 -3.30853708e+03 | 3.77697614e+03 4.21007013e+03 -3.30853708e+03 2 -6.18055795e+03 -7.83598717e+03 2.88934199e+03 | -6.18055795e+03 -7.83598717e+03 2.88934199e+03 3 4.25577930e+03 8.73178242e+03 2.36332466e+03 | 4.25577930e+03 8.73178242e+03 2.36332466e+03 4 -1.85219749e+03 -5.10586538e+03 -1.94412957e+03 | -1.85219749e+03 -5.10586538e+03 -1.94412957e+03 5 3.77697614e+03 4.21007013e+03 -3.30853708e+03 | 3.77697614e+03 4.21007013e+03 -3.30853708e+03 6 -6.18055795e+03 -7.83598717e+03 2.88934199e+03 | -6.18055795e+03 -7.83598717e+03 2.88934199e+03 7 4.25577930e+03 8.73178242e+03 2.36332466e+03 | 4.25577930e+03 8.73178242e+03 2.36332466e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Db, PBC = FTT (Configuration in file "config-Db-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 96154.87212161648 2^p V(r_1,...,r_N) = 96154.87212161682 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.77535527e+04 -7.30663225e+04 -2.07752801e+04 | -5.77535527e+04 -7.30663225e+04 -2.07752801e+04 1 7.25241399e+04 3.76631424e+04 -3.78828425e+04 | 7.25241399e+04 3.76631424e+04 -3.78828425e+04 2 1.50058387e+04 2.85402468e+04 2.70226517e+04 | 1.50058387e+04 2.85402468e+04 2.70226517e+04 3 -2.97764259e+04 6.86293332e+03 3.16354709e+04 | -2.97764259e+04 6.86293332e+03 3.16354709e+04 4 -5.77535527e+04 -7.30663225e+04 -2.07752801e+04 | -5.77535527e+04 -7.30663225e+04 -2.07752801e+04 5 7.25241399e+04 3.76631424e+04 -3.78828425e+04 | 7.25241399e+04 3.76631424e+04 -3.78828425e+04 6 1.50058387e+04 2.85402468e+04 2.70226517e+04 | 1.50058387e+04 2.85402468e+04 2.70226517e+04 7 -2.97764259e+04 6.86293332e+03 3.16354709e+04 | -2.97764259e+04 6.86293332e+03 3.16354709e+04 8 -5.77535527e+04 -7.30663225e+04 -2.07752801e+04 | -5.77535527e+04 -7.30663225e+04 -2.07752801e+04 9 7.25241399e+04 3.76631424e+04 -3.78828425e+04 | 7.25241399e+04 3.76631424e+04 -3.78828425e+04 10 1.50058387e+04 2.85402468e+04 2.70226517e+04 | 1.50058387e+04 2.85402468e+04 2.70226517e+04 11 -2.97764259e+04 6.86293332e+03 3.16354709e+04 | -2.97764259e+04 6.86293332e+03 3.16354709e+04 12 -5.77535527e+04 -7.30663225e+04 -2.07752801e+04 | -5.77535527e+04 -7.30663225e+04 -2.07752801e+04 13 7.25241399e+04 3.76631424e+04 -3.78828425e+04 | 7.25241399e+04 3.76631424e+04 -3.78828425e+04 14 1.50058387e+04 2.85402468e+04 2.70226517e+04 | 1.50058387e+04 2.85402468e+04 2.70226517e+04 15 -2.97764259e+04 6.86293332e+03 3.16354709e+04 | -2.97764259e+04 6.86293332e+03 3.16354709e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Db, PBC = FTF (Configuration in file "config-Db-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13528.518177312484 2^p V(r_1,...,r_N) = 13528.518177312482 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.29982582e+03 4.29894256e+02 -3.14502978e+03 | -7.29982582e+03 4.29894256e+02 -3.14502978e+03 1 2.08071545e+04 3.80051113e+03 -2.23889568e+04 | 2.08071545e+04 3.80051113e+03 -2.23889568e+04 2 4.17260394e+03 -5.12876841e+03 5.26242568e+03 | 4.17260394e+03 -5.12876841e+03 5.26242568e+03 3 -1.76799326e+04 8.98363025e+02 2.02715609e+04 | -1.76799326e+04 8.98363025e+02 2.02715609e+04 4 -7.29982582e+03 4.29894256e+02 -3.14502978e+03 | -7.29982582e+03 4.29894256e+02 -3.14502978e+03 5 2.08071545e+04 3.80051113e+03 -2.23889568e+04 | 2.08071545e+04 3.80051113e+03 -2.23889568e+04 6 4.17260394e+03 -5.12876841e+03 5.26242568e+03 | 4.17260394e+03 -5.12876841e+03 5.26242568e+03 7 -1.76799326e+04 8.98363025e+02 2.02715609e+04 | -1.76799326e+04 8.98363025e+02 2.02715609e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Db, PBC = FFT (Configuration in file "config-Db-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 24285.33747773408 2^p V(r_1,...,r_N) = 24285.337477734094 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.87986223e+04 -1.89806396e+04 -2.03399534e+04 | -3.87986223e+04 -1.89806396e+04 -2.03399534e+04 1 1.82464233e+04 2.25184756e+04 -9.48714767e+03 | 1.82464233e+04 2.25184756e+04 -9.48714767e+03 2 2.73348086e+04 -1.48641292e+04 2.49347091e+04 | 2.73348086e+04 -1.48641292e+04 2.49347091e+04 3 -6.78260954e+03 1.13262932e+04 4.89239197e+03 | -6.78260954e+03 1.13262932e+04 4.89239197e+03 4 -3.87986223e+04 -1.89806396e+04 -2.03399534e+04 | -3.87986223e+04 -1.89806396e+04 -2.03399534e+04 5 1.82464233e+04 2.25184756e+04 -9.48714767e+03 | 1.82464233e+04 2.25184756e+04 -9.48714767e+03 6 2.73348086e+04 -1.48641292e+04 2.49347091e+04 | 2.73348086e+04 -1.48641292e+04 2.49347091e+04 7 -6.78260954e+03 1.13262932e+04 4.89239197e+03 | -6.78260954e+03 1.13262932e+04 4.89239197e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ds, PBC = TTT (Configuration in file "config-Ds-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 36876.24394540422 2^p V(r_1,...,r_N) = 36876.24394540389 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.98632706e+03 9.16222914e+03 -5.22972149e+03 | 9.98632706e+03 9.16222914e+03 -5.22972149e+03 1 -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 | -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 2 -4.82004006e+03 1.22963329e+04 1.34685091e+04 | -4.82004006e+03 1.22963329e+04 1.34685091e+04 3 4.04894527e+03 -2.43240644e+03 2.98491762e+03 | 4.04894527e+03 -2.43240644e+03 2.98491762e+03 4 9.98632706e+03 9.16222914e+03 -5.22972149e+03 | 9.98632706e+03 9.16222914e+03 -5.22972149e+03 5 -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 | -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 6 -4.82004006e+03 1.22963329e+04 1.34685091e+04 | -4.82004006e+03 1.22963329e+04 1.34685091e+04 7 4.04894527e+03 -2.43240644e+03 2.98491762e+03 | 4.04894527e+03 -2.43240644e+03 2.98491762e+03 8 9.98632706e+03 9.16222914e+03 -5.22972149e+03 | 9.98632706e+03 9.16222914e+03 -5.22972149e+03 9 -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 | -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 10 -4.82004006e+03 1.22963329e+04 1.34685091e+04 | -4.82004006e+03 1.22963329e+04 1.34685091e+04 11 4.04894527e+03 -2.43240644e+03 2.98491762e+03 | 4.04894527e+03 -2.43240644e+03 2.98491762e+03 12 9.98632706e+03 9.16222914e+03 -5.22972149e+03 | 9.98632706e+03 9.16222914e+03 -5.22972149e+03 13 -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 | -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 14 -4.82004006e+03 1.22963329e+04 1.34685091e+04 | -4.82004006e+03 1.22963329e+04 1.34685091e+04 15 4.04894527e+03 -2.43240644e+03 2.98491762e+03 | 4.04894527e+03 -2.43240644e+03 2.98491762e+03 16 9.98632706e+03 9.16222914e+03 -5.22972149e+03 | 9.98632706e+03 9.16222914e+03 -5.22972149e+03 17 -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 | -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 18 -4.82004006e+03 1.22963329e+04 1.34685091e+04 | -4.82004006e+03 1.22963329e+04 1.34685091e+04 19 4.04894527e+03 -2.43240644e+03 2.98491762e+03 | 4.04894527e+03 -2.43240644e+03 2.98491762e+03 20 9.98632706e+03 9.16222914e+03 -5.22972149e+03 | 9.98632706e+03 9.16222914e+03 -5.22972149e+03 21 -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 | -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 22 -4.82004006e+03 1.22963329e+04 1.34685091e+04 | -4.82004006e+03 1.22963329e+04 1.34685091e+04 23 4.04894527e+03 -2.43240644e+03 2.98491762e+03 | 4.04894527e+03 -2.43240644e+03 2.98491762e+03 24 9.98632706e+03 9.16222914e+03 -5.22972149e+03 | 9.98632706e+03 9.16222914e+03 -5.22972149e+03 25 -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 | -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 26 -4.82004006e+03 1.22963329e+04 1.34685091e+04 | -4.82004006e+03 1.22963329e+04 1.34685091e+04 27 4.04894527e+03 -2.43240644e+03 2.98491762e+03 | 4.04894527e+03 -2.43240644e+03 2.98491762e+03 28 9.98632706e+03 9.16222914e+03 -5.22972149e+03 | 9.98632706e+03 9.16222914e+03 -5.22972149e+03 29 -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 | -9.21523227e+03 -1.90261556e+04 -1.12237052e+04 30 -4.82004006e+03 1.22963329e+04 1.34685091e+04 | -4.82004006e+03 1.22963329e+04 1.34685091e+04 31 4.04894527e+03 -2.43240644e+03 2.98491762e+03 | 4.04894527e+03 -2.43240644e+03 2.98491762e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ds, PBC = TTF (Configuration in file "config-Ds-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8660.447176088104 2^p V(r_1,...,r_N) = 8660.447176088113 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.96346486e+03 -3.31337777e+03 -2.29250232e+03 | -1.96346486e+03 -3.31337777e+03 -2.29250232e+03 1 8.27326620e+03 1.48031145e+03 -8.58485105e+03 | 8.27326620e+03 1.48031145e+03 -8.58485105e+03 2 6.93722072e+02 -6.39103623e+02 8.55489353e+02 | 6.93722072e+02 -6.39103623e+02 8.55489353e+02 3 -7.00352341e+03 2.47216994e+03 1.00218640e+04 | -7.00352341e+03 2.47216994e+03 1.00218640e+04 4 -1.96346486e+03 -3.31337777e+03 -2.29250232e+03 | -1.96346486e+03 -3.31337777e+03 -2.29250232e+03 5 8.27326620e+03 1.48031145e+03 -8.58485105e+03 | 8.27326620e+03 1.48031145e+03 -8.58485105e+03 6 6.93722072e+02 -6.39103623e+02 8.55489353e+02 | 6.93722072e+02 -6.39103623e+02 8.55489353e+02 7 -7.00352341e+03 2.47216994e+03 1.00218640e+04 | -7.00352341e+03 2.47216994e+03 1.00218640e+04 8 -1.96346486e+03 -3.31337777e+03 -2.29250232e+03 | -1.96346486e+03 -3.31337777e+03 -2.29250232e+03 9 8.27326620e+03 1.48031145e+03 -8.58485105e+03 | 8.27326620e+03 1.48031145e+03 -8.58485105e+03 10 6.93722072e+02 -6.39103623e+02 8.55489353e+02 | 6.93722072e+02 -6.39103623e+02 8.55489353e+02 11 -7.00352341e+03 2.47216994e+03 1.00218640e+04 | -7.00352341e+03 2.47216994e+03 1.00218640e+04 12 -1.96346486e+03 -3.31337777e+03 -2.29250232e+03 | -1.96346486e+03 -3.31337777e+03 -2.29250232e+03 13 8.27326620e+03 1.48031145e+03 -8.58485105e+03 | 8.27326620e+03 1.48031145e+03 -8.58485105e+03 14 6.93722072e+02 -6.39103623e+02 8.55489353e+02 | 6.93722072e+02 -6.39103623e+02 8.55489353e+02 15 -7.00352341e+03 2.47216994e+03 1.00218640e+04 | -7.00352341e+03 2.47216994e+03 1.00218640e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ds, PBC = TFT (Configuration in file "config-Ds-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4036.595151378839 2^p V(r_1,...,r_N) = 4036.5951513788186 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.67189618e+02 -1.55140809e+03 1.47173113e+03 | 9.67189618e+02 -1.55140809e+03 1.47173113e+03 1 -1.92469910e+02 9.00790100e+02 3.51890566e+02 | -1.92469910e+02 9.00790100e+02 3.51890566e+02 2 -2.86613306e+03 -2.79162356e+03 -7.81549170e+02 | -2.86613306e+03 -2.79162356e+03 -7.81549170e+02 3 2.09141335e+03 3.44224155e+03 -1.04207253e+03 | 2.09141335e+03 3.44224155e+03 -1.04207253e+03 4 9.67189618e+02 -1.55140809e+03 1.47173113e+03 | 9.67189618e+02 -1.55140809e+03 1.47173113e+03 5 -1.92469910e+02 9.00790100e+02 3.51890566e+02 | -1.92469910e+02 9.00790100e+02 3.51890566e+02 6 -2.86613306e+03 -2.79162356e+03 -7.81549170e+02 | -2.86613306e+03 -2.79162356e+03 -7.81549170e+02 7 2.09141335e+03 3.44224155e+03 -1.04207253e+03 | 2.09141335e+03 3.44224155e+03 -1.04207253e+03 8 9.67189618e+02 -1.55140809e+03 1.47173113e+03 | 9.67189618e+02 -1.55140809e+03 1.47173113e+03 9 -1.92469910e+02 9.00790100e+02 3.51890566e+02 | -1.92469910e+02 9.00790100e+02 3.51890566e+02 10 -2.86613306e+03 -2.79162356e+03 -7.81549170e+02 | -2.86613306e+03 -2.79162356e+03 -7.81549170e+02 11 2.09141335e+03 3.44224155e+03 -1.04207253e+03 | 2.09141335e+03 3.44224155e+03 -1.04207253e+03 12 9.67189618e+02 -1.55140809e+03 1.47173113e+03 | 9.67189618e+02 -1.55140809e+03 1.47173113e+03 13 -1.92469910e+02 9.00790100e+02 3.51890566e+02 | -1.92469910e+02 9.00790100e+02 3.51890566e+02 14 -2.86613306e+03 -2.79162356e+03 -7.81549170e+02 | -2.86613306e+03 -2.79162356e+03 -7.81549170e+02 15 2.09141335e+03 3.44224155e+03 -1.04207253e+03 | 2.09141335e+03 3.44224155e+03 -1.04207253e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ds, PBC = TFF (Configuration in file "config-Ds-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 913.311976971159 2^p V(r_1,...,r_N) = 913.3119769711591 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.18504834e+01 -4.05661291e+02 -3.34297129e+02 | 6.18504834e+01 -4.05661291e+02 -3.34297129e+02 1 -6.85128021e+01 8.82099195e+02 -6.56620850e+02 | -6.85128021e+01 8.82099195e+02 -6.56620850e+02 2 1.29978728e+03 -1.91802720e+03 5.47694239e+02 | 1.29978728e+03 -1.91802720e+03 5.47694239e+02 3 -1.29312496e+03 1.44158930e+03 4.43223740e+02 | -1.29312496e+03 1.44158930e+03 4.43223740e+02 4 6.18504834e+01 -4.05661291e+02 -3.34297129e+02 | 6.18504834e+01 -4.05661291e+02 -3.34297129e+02 5 -6.85128021e+01 8.82099195e+02 -6.56620850e+02 | -6.85128021e+01 8.82099195e+02 -6.56620850e+02 6 1.29978728e+03 -1.91802720e+03 5.47694239e+02 | 1.29978728e+03 -1.91802720e+03 5.47694239e+02 7 -1.29312496e+03 1.44158930e+03 4.43223740e+02 | -1.29312496e+03 1.44158930e+03 4.43223740e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ds, PBC = FTT (Configuration in file "config-Ds-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7954.933755244747 2^p V(r_1,...,r_N) = 7954.933755244681 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.98770495e+03 6.85215344e+03 1.10608231e+03 | -7.98770495e+03 6.85215344e+03 1.10608231e+03 1 8.46155746e+03 -7.62223741e+03 1.67213242e+03 | 8.46155746e+03 -7.62223741e+03 1.67213242e+03 2 1.30689962e+03 1.81070246e+03 -1.58150958e+03 | 1.30689962e+03 1.81070246e+03 -1.58150958e+03 3 -1.78075212e+03 -1.04061849e+03 -1.19670515e+03 | -1.78075212e+03 -1.04061849e+03 -1.19670515e+03 4 -7.98770495e+03 6.85215344e+03 1.10608231e+03 | -7.98770495e+03 6.85215344e+03 1.10608231e+03 5 8.46155746e+03 -7.62223741e+03 1.67213242e+03 | 8.46155746e+03 -7.62223741e+03 1.67213242e+03 6 1.30689962e+03 1.81070246e+03 -1.58150958e+03 | 1.30689962e+03 1.81070246e+03 -1.58150958e+03 7 -1.78075212e+03 -1.04061849e+03 -1.19670515e+03 | -1.78075212e+03 -1.04061849e+03 -1.19670515e+03 8 -7.98770495e+03 6.85215344e+03 1.10608231e+03 | -7.98770495e+03 6.85215344e+03 1.10608231e+03 9 8.46155746e+03 -7.62223741e+03 1.67213242e+03 | 8.46155746e+03 -7.62223741e+03 1.67213242e+03 10 1.30689962e+03 1.81070246e+03 -1.58150958e+03 | 1.30689962e+03 1.81070246e+03 -1.58150958e+03 11 -1.78075212e+03 -1.04061849e+03 -1.19670515e+03 | -1.78075212e+03 -1.04061849e+03 -1.19670515e+03 12 -7.98770495e+03 6.85215344e+03 1.10608231e+03 | -7.98770495e+03 6.85215344e+03 1.10608231e+03 13 8.46155746e+03 -7.62223741e+03 1.67213242e+03 | 8.46155746e+03 -7.62223741e+03 1.67213242e+03 14 1.30689962e+03 1.81070246e+03 -1.58150958e+03 | 1.30689962e+03 1.81070246e+03 -1.58150958e+03 15 -1.78075212e+03 -1.04061849e+03 -1.19670515e+03 | -1.78075212e+03 -1.04061849e+03 -1.19670515e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ds, PBC = FTF (Configuration in file "config-Ds-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2459.8772614771738 2^p V(r_1,...,r_N) = 2459.8772614771747 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.18558058e+03 1.70616141e+03 -9.71878710e+02 | -2.18558058e+03 1.70616141e+03 -9.71878710e+02 1 1.57840769e+03 -4.54420899e+03 -3.50412421e+03 | 1.57840769e+03 -4.54420899e+03 -3.50412421e+03 2 1.84397927e+03 3.67674911e+03 2.96598643e+03 | 1.84397927e+03 3.67674911e+03 2.96598643e+03 3 -1.23680638e+03 -8.38701534e+02 1.51001650e+03 | -1.23680638e+03 -8.38701534e+02 1.51001650e+03 4 -2.18558058e+03 1.70616141e+03 -9.71878710e+02 | -2.18558058e+03 1.70616141e+03 -9.71878710e+02 5 1.57840769e+03 -4.54420899e+03 -3.50412421e+03 | 1.57840769e+03 -4.54420899e+03 -3.50412421e+03 6 1.84397927e+03 3.67674911e+03 2.96598643e+03 | 1.84397927e+03 3.67674911e+03 2.96598643e+03 7 -1.23680638e+03 -8.38701534e+02 1.51001650e+03 | -1.23680638e+03 -8.38701534e+02 1.51001650e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ds, PBC = FFT (Configuration in file "config-Ds-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 921.407729666717 2^p V(r_1,...,r_N) = 921.407729666718 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.02531875e+03 -4.76358237e+02 -8.07242573e+02 | -1.02531875e+03 -4.76358237e+02 -8.07242573e+02 1 1.36203555e+03 2.82681349e+02 -1.16990125e+03 | 1.36203555e+03 2.82681349e+02 -1.16990125e+03 2 8.84517745e+02 -3.41280988e+02 7.45598877e+02 | 8.84517745e+02 -3.41280988e+02 7.45598877e+02 3 -1.22123455e+03 5.34957877e+02 1.23154494e+03 | -1.22123455e+03 5.34957877e+02 1.23154494e+03 4 -1.02531875e+03 -4.76358237e+02 -8.07242573e+02 | -1.02531875e+03 -4.76358237e+02 -8.07242573e+02 5 1.36203555e+03 2.82681349e+02 -1.16990125e+03 | 1.36203555e+03 2.82681349e+02 -1.16990125e+03 6 8.84517745e+02 -3.41280988e+02 7.45598877e+02 | 8.84517745e+02 -3.41280988e+02 7.45598877e+02 7 -1.22123455e+03 5.34957877e+02 1.23154494e+03 | -1.22123455e+03 5.34957877e+02 1.23154494e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Dy, PBC = TTT (Configuration in file "config-Dy-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 481032.57032847486 2^p V(r_1,...,r_N) = 481032.5703284944 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.59162991e+04 -3.10440552e+04 5.03417821e+04 | -5.59162991e+04 -3.10440552e+04 5.03417821e+04 1 5.57499778e+04 -8.67443811e+04 1.44661608e+05 | 5.57499778e+04 -8.67443811e+04 1.44661608e+05 2 4.55702109e+04 1.07290942e+05 -1.32032287e+05 | 4.55702109e+04 1.07290942e+05 -1.32032287e+05 3 -4.54038896e+04 1.04974941e+04 -6.29711029e+04 | -4.54038896e+04 1.04974941e+04 -6.29711029e+04 4 -5.59162991e+04 -3.10440552e+04 5.03417821e+04 | -5.59162991e+04 -3.10440552e+04 5.03417821e+04 5 5.57499778e+04 -8.67443811e+04 1.44661608e+05 | 5.57499778e+04 -8.67443811e+04 1.44661608e+05 6 4.55702109e+04 1.07290942e+05 -1.32032287e+05 | 4.55702109e+04 1.07290942e+05 -1.32032287e+05 7 -4.54038896e+04 1.04974941e+04 -6.29711029e+04 | -4.54038896e+04 1.04974941e+04 -6.29711029e+04 8 -5.59162991e+04 -3.10440552e+04 5.03417821e+04 | -5.59162991e+04 -3.10440552e+04 5.03417821e+04 9 5.57499778e+04 -8.67443811e+04 1.44661608e+05 | 5.57499778e+04 -8.67443811e+04 1.44661608e+05 10 4.55702109e+04 1.07290942e+05 -1.32032287e+05 | 4.55702109e+04 1.07290942e+05 -1.32032287e+05 11 -4.54038896e+04 1.04974941e+04 -6.29711029e+04 | -4.54038896e+04 1.04974941e+04 -6.29711029e+04 12 -5.59162991e+04 -3.10440552e+04 5.03417821e+04 | -5.59162991e+04 -3.10440552e+04 5.03417821e+04 13 5.57499778e+04 -8.67443811e+04 1.44661608e+05 | 5.57499778e+04 -8.67443811e+04 1.44661608e+05 14 4.55702109e+04 1.07290942e+05 -1.32032287e+05 | 4.55702109e+04 1.07290942e+05 -1.32032287e+05 15 -4.54038896e+04 1.04974941e+04 -6.29711029e+04 | -4.54038896e+04 1.04974941e+04 -6.29711029e+04 16 -5.59162991e+04 -3.10440552e+04 5.03417821e+04 | -5.59162991e+04 -3.10440552e+04 5.03417821e+04 17 5.57499778e+04 -8.67443811e+04 1.44661608e+05 | 5.57499778e+04 -8.67443811e+04 1.44661608e+05 18 4.55702109e+04 1.07290942e+05 -1.32032287e+05 | 4.55702109e+04 1.07290942e+05 -1.32032287e+05 19 -4.54038896e+04 1.04974941e+04 -6.29711029e+04 | -4.54038896e+04 1.04974941e+04 -6.29711029e+04 20 -5.59162991e+04 -3.10440552e+04 5.03417821e+04 | -5.59162991e+04 -3.10440552e+04 5.03417821e+04 21 5.57499778e+04 -8.67443811e+04 1.44661608e+05 | 5.57499778e+04 -8.67443811e+04 1.44661608e+05 22 4.55702109e+04 1.07290942e+05 -1.32032287e+05 | 4.55702109e+04 1.07290942e+05 -1.32032287e+05 23 -4.54038896e+04 1.04974941e+04 -6.29711029e+04 | -4.54038896e+04 1.04974941e+04 -6.29711029e+04 24 -5.59162991e+04 -3.10440552e+04 5.03417821e+04 | -5.59162991e+04 -3.10440552e+04 5.03417821e+04 25 5.57499778e+04 -8.67443811e+04 1.44661608e+05 | 5.57499778e+04 -8.67443811e+04 1.44661608e+05 26 4.55702109e+04 1.07290942e+05 -1.32032287e+05 | 4.55702109e+04 1.07290942e+05 -1.32032287e+05 27 -4.54038896e+04 1.04974941e+04 -6.29711029e+04 | -4.54038896e+04 1.04974941e+04 -6.29711029e+04 28 -5.59162991e+04 -3.10440552e+04 5.03417821e+04 | -5.59162991e+04 -3.10440552e+04 5.03417821e+04 29 5.57499778e+04 -8.67443811e+04 1.44661608e+05 | 5.57499778e+04 -8.67443811e+04 1.44661608e+05 30 4.55702109e+04 1.07290942e+05 -1.32032287e+05 | 4.55702109e+04 1.07290942e+05 -1.32032287e+05 31 -4.54038896e+04 1.04974941e+04 -6.29711029e+04 | -4.54038896e+04 1.04974941e+04 -6.29711029e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Dy, PBC = TTF (Configuration in file "config-Dy-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 238917.28953814163 2^p V(r_1,...,r_N) = 238917.2895381398 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.55767672e+04 8.46628427e+04 -6.90480574e+04 | -6.55767672e+04 8.46628427e+04 -6.90480574e+04 1 8.81914579e+04 -1.35165922e+05 -9.47632526e+04 | 8.81914579e+04 -1.35165922e+05 -9.47632526e+04 2 7.77619057e+03 6.85204546e+04 1.01471298e+05 | 7.77619057e+03 6.85204546e+04 1.01471298e+05 3 -3.03908812e+04 -1.80173756e+04 6.23400119e+04 | -3.03908812e+04 -1.80173756e+04 6.23400119e+04 4 -6.55767672e+04 8.46628427e+04 -6.90480574e+04 | -6.55767672e+04 8.46628427e+04 -6.90480574e+04 5 8.81914579e+04 -1.35165922e+05 -9.47632526e+04 | 8.81914579e+04 -1.35165922e+05 -9.47632526e+04 6 7.77619057e+03 6.85204546e+04 1.01471298e+05 | 7.77619057e+03 6.85204546e+04 1.01471298e+05 7 -3.03908812e+04 -1.80173756e+04 6.23400119e+04 | -3.03908812e+04 -1.80173756e+04 6.23400119e+04 8 -6.55767672e+04 8.46628427e+04 -6.90480574e+04 | -6.55767672e+04 8.46628427e+04 -6.90480574e+04 9 8.81914579e+04 -1.35165922e+05 -9.47632526e+04 | 8.81914579e+04 -1.35165922e+05 -9.47632526e+04 10 7.77619057e+03 6.85204546e+04 1.01471298e+05 | 7.77619057e+03 6.85204546e+04 1.01471298e+05 11 -3.03908812e+04 -1.80173756e+04 6.23400119e+04 | -3.03908812e+04 -1.80173756e+04 6.23400119e+04 12 -6.55767672e+04 8.46628427e+04 -6.90480574e+04 | -6.55767672e+04 8.46628427e+04 -6.90480574e+04 13 8.81914579e+04 -1.35165922e+05 -9.47632526e+04 | 8.81914579e+04 -1.35165922e+05 -9.47632526e+04 14 7.77619057e+03 6.85204546e+04 1.01471298e+05 | 7.77619057e+03 6.85204546e+04 1.01471298e+05 15 -3.03908812e+04 -1.80173756e+04 6.23400119e+04 | -3.03908812e+04 -1.80173756e+04 6.23400119e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Dy, PBC = TFT (Configuration in file "config-Dy-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 333389.16834325454 2^p V(r_1,...,r_N) = 333389.1683432536 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.33672523e+05 -8.39552939e+04 -1.54522055e+05 | -1.33672523e+05 -8.39552939e+04 -1.54522055e+05 1 1.24446886e+05 9.50858125e+04 -1.29569895e+05 | 1.24446886e+05 9.50858125e+04 -1.29569895e+05 2 1.87498803e+05 -1.00350959e+05 1.17639286e+05 | 1.87498803e+05 -1.00350959e+05 1.17639286e+05 3 -1.78273166e+05 8.92204403e+04 1.66452665e+05 | -1.78273166e+05 8.92204403e+04 1.66452665e+05 4 -1.33672523e+05 -8.39552939e+04 -1.54522055e+05 | -1.33672523e+05 -8.39552939e+04 -1.54522055e+05 5 1.24446886e+05 9.50858125e+04 -1.29569895e+05 | 1.24446886e+05 9.50858125e+04 -1.29569895e+05 6 1.87498803e+05 -1.00350959e+05 1.17639286e+05 | 1.87498803e+05 -1.00350959e+05 1.17639286e+05 7 -1.78273166e+05 8.92204403e+04 1.66452665e+05 | -1.78273166e+05 8.92204403e+04 1.66452665e+05 8 -1.33672523e+05 -8.39552939e+04 -1.54522055e+05 | -1.33672523e+05 -8.39552939e+04 -1.54522055e+05 9 1.24446886e+05 9.50858125e+04 -1.29569895e+05 | 1.24446886e+05 9.50858125e+04 -1.29569895e+05 10 1.87498803e+05 -1.00350959e+05 1.17639286e+05 | 1.87498803e+05 -1.00350959e+05 1.17639286e+05 11 -1.78273166e+05 8.92204403e+04 1.66452665e+05 | -1.78273166e+05 8.92204403e+04 1.66452665e+05 12 -1.33672523e+05 -8.39552939e+04 -1.54522055e+05 | -1.33672523e+05 -8.39552939e+04 -1.54522055e+05 13 1.24446886e+05 9.50858125e+04 -1.29569895e+05 | 1.24446886e+05 9.50858125e+04 -1.29569895e+05 14 1.87498803e+05 -1.00350959e+05 1.17639286e+05 | 1.87498803e+05 -1.00350959e+05 1.17639286e+05 15 -1.78273166e+05 8.92204403e+04 1.66452665e+05 | -1.78273166e+05 8.92204403e+04 1.66452665e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Dy, PBC = TFF (Configuration in file "config-Dy-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 99547.94838184305 2^p V(r_1,...,r_N) = 99547.9483818431 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.74241947e+04 -6.35309047e+04 -1.12058872e+05 | 3.74241947e+04 -6.35309047e+04 -1.12058872e+05 1 3.40198823e+04 5.64312991e+04 -7.66810046e+04 | 3.40198823e+04 5.64312991e+04 -7.66810046e+04 2 -2.98721095e+04 -6.29896047e+04 7.97147315e+04 | -2.98721095e+04 -6.29896047e+04 7.97147315e+04 3 -4.15719676e+04 7.00892103e+04 1.09025145e+05 | -4.15719676e+04 7.00892103e+04 1.09025145e+05 4 3.74241947e+04 -6.35309047e+04 -1.12058872e+05 | 3.74241947e+04 -6.35309047e+04 -1.12058872e+05 5 3.40198823e+04 5.64312991e+04 -7.66810046e+04 | 3.40198823e+04 5.64312991e+04 -7.66810046e+04 6 -2.98721095e+04 -6.29896047e+04 7.97147315e+04 | -2.98721095e+04 -6.29896047e+04 7.97147315e+04 7 -4.15719676e+04 7.00892103e+04 1.09025145e+05 | -4.15719676e+04 7.00892103e+04 1.09025145e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Dy, PBC = FTT (Configuration in file "config-Dy-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 404787.95497817657 2^p V(r_1,...,r_N) = 404787.9549781794 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.33068971e+04 3.38729847e+04 -3.90197172e+04 | -4.33068971e+04 3.38729847e+04 -3.90197172e+04 1 6.57313754e+04 -2.42064026e+04 -6.38702310e+04 | 6.57313754e+04 -2.42064026e+04 -6.38702310e+04 2 3.90590945e+05 4.02655346e+05 2.07760664e+04 | 3.90590945e+05 4.02655346e+05 2.07760664e+04 3 -4.13015424e+05 -4.12321928e+05 8.21138818e+04 | -4.13015424e+05 -4.12321928e+05 8.21138818e+04 4 -4.33068971e+04 3.38729847e+04 -3.90197172e+04 | -4.33068971e+04 3.38729847e+04 -3.90197172e+04 5 6.57313754e+04 -2.42064026e+04 -6.38702310e+04 | 6.57313754e+04 -2.42064026e+04 -6.38702310e+04 6 3.90590945e+05 4.02655346e+05 2.07760664e+04 | 3.90590945e+05 4.02655346e+05 2.07760664e+04 7 -4.13015424e+05 -4.12321928e+05 8.21138818e+04 | -4.13015424e+05 -4.12321928e+05 8.21138818e+04 8 -4.33068971e+04 3.38729847e+04 -3.90197172e+04 | -4.33068971e+04 3.38729847e+04 -3.90197172e+04 9 6.57313754e+04 -2.42064026e+04 -6.38702310e+04 | 6.57313754e+04 -2.42064026e+04 -6.38702310e+04 10 3.90590945e+05 4.02655346e+05 2.07760664e+04 | 3.90590945e+05 4.02655346e+05 2.07760664e+04 11 -4.13015424e+05 -4.12321928e+05 8.21138818e+04 | -4.13015424e+05 -4.12321928e+05 8.21138818e+04 12 -4.33068971e+04 3.38729847e+04 -3.90197172e+04 | -4.33068971e+04 3.38729847e+04 -3.90197172e+04 13 6.57313754e+04 -2.42064026e+04 -6.38702310e+04 | 6.57313754e+04 -2.42064026e+04 -6.38702310e+04 14 3.90590945e+05 4.02655346e+05 2.07760664e+04 | 3.90590945e+05 4.02655346e+05 2.07760664e+04 15 -4.13015424e+05 -4.12321928e+05 8.21138818e+04 | -4.13015424e+05 -4.12321928e+05 8.21138818e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Dy, PBC = FTF (Configuration in file "config-Dy-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 20089.695322342723 2^p V(r_1,...,r_N) = 20089.6953223427 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.14055799e+03 -1.00842508e+04 -1.83312203e+04 | -7.14055799e+03 -1.00842508e+04 -1.83312203e+04 1 7.82037907e+03 4.87816652e+03 -1.27185019e+04 | 7.82037907e+03 4.87816652e+03 -1.27185019e+04 2 1.03901282e+04 -9.33753715e+03 9.92797135e+03 | 1.03901282e+04 -9.33753715e+03 9.92797135e+03 3 -1.10699492e+04 1.45436215e+04 2.11217508e+04 | -1.10699492e+04 1.45436215e+04 2.11217508e+04 4 -7.14055799e+03 -1.00842508e+04 -1.83312203e+04 | -7.14055799e+03 -1.00842508e+04 -1.83312203e+04 5 7.82037907e+03 4.87816652e+03 -1.27185019e+04 | 7.82037907e+03 4.87816652e+03 -1.27185019e+04 6 1.03901282e+04 -9.33753715e+03 9.92797135e+03 | 1.03901282e+04 -9.33753715e+03 9.92797135e+03 7 -1.10699492e+04 1.45436215e+04 2.11217508e+04 | -1.10699492e+04 1.45436215e+04 2.11217508e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Dy, PBC = FFT (Configuration in file "config-Dy-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 69529.43034463373 2^p V(r_1,...,r_N) = 69529.43034463367 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.13563489e+04 -3.56660567e+04 -4.78268996e+04 | -6.13563489e+04 -3.56660567e+04 -4.78268996e+04 1 3.28021860e+04 5.38525903e+04 -3.75496066e+04 | 3.28021860e+04 5.38525903e+04 -3.75496066e+04 2 7.57557820e+04 -6.26622808e+04 6.16574384e+04 | 7.57557820e+04 -6.26622808e+04 6.16574384e+04 3 -4.72016191e+04 4.44757472e+04 2.37190679e+04 | -4.72016191e+04 4.44757472e+04 2.37190679e+04 4 -6.13563489e+04 -3.56660567e+04 -4.78268996e+04 | -6.13563489e+04 -3.56660567e+04 -4.78268996e+04 5 3.28021860e+04 5.38525903e+04 -3.75496066e+04 | 3.28021860e+04 5.38525903e+04 -3.75496066e+04 6 7.57557820e+04 -6.26622808e+04 6.16574384e+04 | 7.57557820e+04 -6.26622808e+04 6.16574384e+04 7 -4.72016191e+04 4.44757472e+04 2.37190679e+04 | -4.72016191e+04 4.44757472e+04 2.37190679e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Er, PBC = TTT (Configuration in file "config-Er-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 527430.0507252127 2^p V(r_1,...,r_N) = 527430.0507251736 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.12238020e+03 7.31340804e+04 7.55146641e+04 | -2.12238020e+03 7.31340804e+04 7.55146641e+04 1 -1.28058268e+05 -3.68213174e+04 1.52244384e+05 | -1.28058268e+05 -3.68213174e+04 1.52244384e+05 2 -2.14957249e+04 5.98042744e+04 -4.79624705e+04 | -2.14957249e+04 5.98042744e+04 -4.79624705e+04 3 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 | 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 4 -2.12238020e+03 7.31340804e+04 7.55146641e+04 | -2.12238020e+03 7.31340804e+04 7.55146641e+04 5 -1.28058268e+05 -3.68213174e+04 1.52244384e+05 | -1.28058268e+05 -3.68213174e+04 1.52244384e+05 6 -2.14957249e+04 5.98042744e+04 -4.79624705e+04 | -2.14957249e+04 5.98042744e+04 -4.79624705e+04 7 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 | 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 8 -2.12238020e+03 7.31340804e+04 7.55146641e+04 | -2.12238020e+03 7.31340804e+04 7.55146641e+04 9 -1.28058268e+05 -3.68213174e+04 1.52244384e+05 | -1.28058268e+05 -3.68213174e+04 1.52244384e+05 10 -2.14957249e+04 5.98042744e+04 -4.79624705e+04 | -2.14957249e+04 5.98042744e+04 -4.79624705e+04 11 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 | 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 12 -2.12238020e+03 7.31340804e+04 7.55146641e+04 | -2.12238020e+03 7.31340804e+04 7.55146641e+04 13 -1.28058268e+05 -3.68213174e+04 1.52244384e+05 | -1.28058268e+05 -3.68213174e+04 1.52244384e+05 14 -2.14957249e+04 5.98042744e+04 -4.79624705e+04 | -2.14957249e+04 5.98042744e+04 -4.79624705e+04 15 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 | 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 16 -2.12238020e+03 7.31340804e+04 7.55146641e+04 | -2.12238020e+03 7.31340804e+04 7.55146641e+04 17 -1.28058268e+05 -3.68213174e+04 1.52244384e+05 | -1.28058268e+05 -3.68213174e+04 1.52244384e+05 18 -2.14957249e+04 5.98042744e+04 -4.79624705e+04 | -2.14957249e+04 5.98042744e+04 -4.79624705e+04 19 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 | 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 20 -2.12238020e+03 7.31340804e+04 7.55146641e+04 | -2.12238020e+03 7.31340804e+04 7.55146641e+04 21 -1.28058268e+05 -3.68213174e+04 1.52244384e+05 | -1.28058268e+05 -3.68213174e+04 1.52244384e+05 22 -2.14957249e+04 5.98042744e+04 -4.79624705e+04 | -2.14957249e+04 5.98042744e+04 -4.79624705e+04 23 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 | 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 24 -2.12238020e+03 7.31340804e+04 7.55146641e+04 | -2.12238020e+03 7.31340804e+04 7.55146641e+04 25 -1.28058268e+05 -3.68213174e+04 1.52244384e+05 | -1.28058268e+05 -3.68213174e+04 1.52244384e+05 26 -2.14957249e+04 5.98042744e+04 -4.79624705e+04 | -2.14957249e+04 5.98042744e+04 -4.79624705e+04 27 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 | 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 28 -2.12238020e+03 7.31340804e+04 7.55146641e+04 | -2.12238020e+03 7.31340804e+04 7.55146641e+04 29 -1.28058268e+05 -3.68213174e+04 1.52244384e+05 | -1.28058268e+05 -3.68213174e+04 1.52244384e+05 30 -2.14957249e+04 5.98042744e+04 -4.79624705e+04 | -2.14957249e+04 5.98042744e+04 -4.79624705e+04 31 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 | 1.51676374e+05 -9.61170374e+04 -1.79796577e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Er, PBC = TTF (Configuration in file "config-Er-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 113287.80923494903 2^p V(r_1,...,r_N) = 113287.80923494927 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.76613376e+04 -6.60350421e+04 -2.55577021e+04 | -5.76613376e+04 -6.60350421e+04 -2.55577021e+04 1 5.03833342e+04 6.15985995e+04 -2.32968309e+04 | 5.03833342e+04 6.15985995e+04 -2.32968309e+04 2 -4.40214445e+03 -1.50608632e+04 2.22756436e+04 | -4.40214445e+03 -1.50608632e+04 2.22756436e+04 3 1.16801478e+04 1.94973058e+04 2.65788894e+04 | 1.16801478e+04 1.94973058e+04 2.65788894e+04 4 -5.76613376e+04 -6.60350421e+04 -2.55577021e+04 | -5.76613376e+04 -6.60350421e+04 -2.55577021e+04 5 5.03833342e+04 6.15985995e+04 -2.32968309e+04 | 5.03833342e+04 6.15985995e+04 -2.32968309e+04 6 -4.40214445e+03 -1.50608632e+04 2.22756436e+04 | -4.40214445e+03 -1.50608632e+04 2.22756436e+04 7 1.16801478e+04 1.94973058e+04 2.65788894e+04 | 1.16801478e+04 1.94973058e+04 2.65788894e+04 8 -5.76613376e+04 -6.60350421e+04 -2.55577021e+04 | -5.76613376e+04 -6.60350421e+04 -2.55577021e+04 9 5.03833342e+04 6.15985995e+04 -2.32968309e+04 | 5.03833342e+04 6.15985995e+04 -2.32968309e+04 10 -4.40214445e+03 -1.50608632e+04 2.22756436e+04 | -4.40214445e+03 -1.50608632e+04 2.22756436e+04 11 1.16801478e+04 1.94973058e+04 2.65788894e+04 | 1.16801478e+04 1.94973058e+04 2.65788894e+04 12 -5.76613376e+04 -6.60350421e+04 -2.55577021e+04 | -5.76613376e+04 -6.60350421e+04 -2.55577021e+04 13 5.03833342e+04 6.15985995e+04 -2.32968309e+04 | 5.03833342e+04 6.15985995e+04 -2.32968309e+04 14 -4.40214445e+03 -1.50608632e+04 2.22756436e+04 | -4.40214445e+03 -1.50608632e+04 2.22756436e+04 15 1.16801478e+04 1.94973058e+04 2.65788894e+04 | 1.16801478e+04 1.94973058e+04 2.65788894e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Er, PBC = TFT (Configuration in file "config-Er-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 106532.050519604 2^p V(r_1,...,r_N) = 106532.05051960399 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.05325975e+03 -3.01825296e+04 4.04784533e+03 | -3.05325975e+03 -3.01825296e+04 4.04784533e+03 1 2.66083478e+04 3.24832619e+04 -3.48400984e+04 | 2.66083478e+04 3.24832619e+04 -3.48400984e+04 2 1.76699414e+04 -4.30615252e+04 1.33973048e+04 | 1.76699414e+04 -4.30615252e+04 1.33973048e+04 3 -4.12250295e+04 4.07607930e+04 1.73949483e+04 | -4.12250295e+04 4.07607930e+04 1.73949483e+04 4 -3.05325975e+03 -3.01825296e+04 4.04784533e+03 | -3.05325975e+03 -3.01825296e+04 4.04784533e+03 5 2.66083478e+04 3.24832619e+04 -3.48400984e+04 | 2.66083478e+04 3.24832619e+04 -3.48400984e+04 6 1.76699414e+04 -4.30615252e+04 1.33973048e+04 | 1.76699414e+04 -4.30615252e+04 1.33973048e+04 7 -4.12250295e+04 4.07607930e+04 1.73949483e+04 | -4.12250295e+04 4.07607930e+04 1.73949483e+04 8 -3.05325975e+03 -3.01825296e+04 4.04784533e+03 | -3.05325975e+03 -3.01825296e+04 4.04784533e+03 9 2.66083478e+04 3.24832619e+04 -3.48400984e+04 | 2.66083478e+04 3.24832619e+04 -3.48400984e+04 10 1.76699414e+04 -4.30615252e+04 1.33973048e+04 | 1.76699414e+04 -4.30615252e+04 1.33973048e+04 11 -4.12250295e+04 4.07607930e+04 1.73949483e+04 | -4.12250295e+04 4.07607930e+04 1.73949483e+04 12 -3.05325975e+03 -3.01825296e+04 4.04784533e+03 | -3.05325975e+03 -3.01825296e+04 4.04784533e+03 13 2.66083478e+04 3.24832619e+04 -3.48400984e+04 | 2.66083478e+04 3.24832619e+04 -3.48400984e+04 14 1.76699414e+04 -4.30615252e+04 1.33973048e+04 | 1.76699414e+04 -4.30615252e+04 1.33973048e+04 15 -4.12250295e+04 4.07607930e+04 1.73949483e+04 | -4.12250295e+04 4.07607930e+04 1.73949483e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Er, PBC = TFF (Configuration in file "config-Er-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 159572.04952702977 2^p V(r_1,...,r_N) = 159572.0495270299 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.32333264e+05 -2.48980024e+05 -6.09041800e+04 | -2.32333264e+05 -2.48980024e+05 -6.09041800e+04 1 2.67862335e+05 2.52368164e+05 -7.25676615e+04 | 2.67862335e+05 2.52368164e+05 -7.25676615e+04 2 7.42937023e+04 -1.00601035e+05 8.15284264e+04 | 7.42937023e+04 -1.00601035e+05 8.15284264e+04 3 -1.09822773e+05 9.72128951e+04 5.19434151e+04 | -1.09822773e+05 9.72128951e+04 5.19434151e+04 4 -2.32333264e+05 -2.48980024e+05 -6.09041800e+04 | -2.32333264e+05 -2.48980024e+05 -6.09041800e+04 5 2.67862335e+05 2.52368164e+05 -7.25676615e+04 | 2.67862335e+05 2.52368164e+05 -7.25676615e+04 6 7.42937023e+04 -1.00601035e+05 8.15284264e+04 | 7.42937023e+04 -1.00601035e+05 8.15284264e+04 7 -1.09822773e+05 9.72128951e+04 5.19434151e+04 | -1.09822773e+05 9.72128951e+04 5.19434151e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Er, PBC = FTT (Configuration in file "config-Er-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 57626.95556273842 2^p V(r_1,...,r_N) = 57626.955562739044 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.72137220e+04 6.85662726e+03 2.43147775e+04 | -2.72137220e+04 6.85662726e+03 2.43147775e+04 1 8.74189607e+03 -3.81224011e+03 4.32163909e+03 | 8.74189607e+03 -3.81224011e+03 4.32163909e+03 2 2.85336837e+04 4.73197655e+03 -2.26649713e+04 | 2.85336837e+04 4.73197655e+03 -2.26649713e+04 3 -1.00618577e+04 -7.77636369e+03 -5.97144535e+03 | -1.00618577e+04 -7.77636369e+03 -5.97144535e+03 4 -2.72137220e+04 6.85662726e+03 2.43147775e+04 | -2.72137220e+04 6.85662726e+03 2.43147775e+04 5 8.74189607e+03 -3.81224011e+03 4.32163909e+03 | 8.74189607e+03 -3.81224011e+03 4.32163909e+03 6 2.85336837e+04 4.73197655e+03 -2.26649713e+04 | 2.85336837e+04 4.73197655e+03 -2.26649713e+04 7 -1.00618577e+04 -7.77636369e+03 -5.97144535e+03 | -1.00618577e+04 -7.77636369e+03 -5.97144535e+03 8 -2.72137220e+04 6.85662726e+03 2.43147775e+04 | -2.72137220e+04 6.85662726e+03 2.43147775e+04 9 8.74189607e+03 -3.81224011e+03 4.32163909e+03 | 8.74189607e+03 -3.81224011e+03 4.32163909e+03 10 2.85336837e+04 4.73197655e+03 -2.26649713e+04 | 2.85336837e+04 4.73197655e+03 -2.26649713e+04 11 -1.00618577e+04 -7.77636369e+03 -5.97144535e+03 | -1.00618577e+04 -7.77636369e+03 -5.97144535e+03 12 -2.72137220e+04 6.85662726e+03 2.43147775e+04 | -2.72137220e+04 6.85662726e+03 2.43147775e+04 13 8.74189607e+03 -3.81224011e+03 4.32163909e+03 | 8.74189607e+03 -3.81224011e+03 4.32163909e+03 14 2.85336837e+04 4.73197655e+03 -2.26649713e+04 | 2.85336837e+04 4.73197655e+03 -2.26649713e+04 15 -1.00618577e+04 -7.77636369e+03 -5.97144535e+03 | -1.00618577e+04 -7.77636369e+03 -5.97144535e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Er, PBC = FTF (Configuration in file "config-Er-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 33879.29634302167 2^p V(r_1,...,r_N) = 33879.29634302166 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.66849017e+04 -2.57668557e+04 -1.13992230e+04 | -3.66849017e+04 -2.57668557e+04 -1.13992230e+04 1 3.64760228e+04 2.60258710e+04 -5.05538396e+03 | 3.64760228e+04 2.60258710e+04 -5.05538396e+03 2 3.56142460e+04 2.55914098e+04 1.28708965e+04 | 3.56142460e+04 2.55914098e+04 1.28708965e+04 3 -3.54053671e+04 -2.58504250e+04 3.58371042e+03 | -3.54053671e+04 -2.58504250e+04 3.58371042e+03 4 -3.66849017e+04 -2.57668557e+04 -1.13992230e+04 | -3.66849017e+04 -2.57668557e+04 -1.13992230e+04 5 3.64760228e+04 2.60258710e+04 -5.05538396e+03 | 3.64760228e+04 2.60258710e+04 -5.05538396e+03 6 3.56142460e+04 2.55914098e+04 1.28708965e+04 | 3.56142460e+04 2.55914098e+04 1.28708965e+04 7 -3.54053671e+04 -2.58504250e+04 3.58371042e+03 | -3.54053671e+04 -2.58504250e+04 3.58371042e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Er, PBC = FFT (Configuration in file "config-Er-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 46800.35348515941 2^p V(r_1,...,r_N) = 46800.35348515946 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.07465488e+03 -5.74784709e+04 4.28411128e+04 | -7.07465488e+03 -5.74784709e+04 4.28411128e+04 1 8.52847163e+03 5.17432762e+04 -3.99476310e+04 | 8.52847163e+03 5.17432762e+04 -3.99476310e+04 2 7.93746744e+03 -5.04972704e+04 4.14291473e+04 | 7.93746744e+03 -5.04972704e+04 4.14291473e+04 3 -9.39128419e+03 5.62324652e+04 -4.43226292e+04 | -9.39128419e+03 5.62324652e+04 -4.43226292e+04 4 -7.07465488e+03 -5.74784709e+04 4.28411128e+04 | -7.07465488e+03 -5.74784709e+04 4.28411128e+04 5 8.52847163e+03 5.17432762e+04 -3.99476310e+04 | 8.52847163e+03 5.17432762e+04 -3.99476310e+04 6 7.93746744e+03 -5.04972704e+04 4.14291473e+04 | 7.93746744e+03 -5.04972704e+04 4.14291473e+04 7 -9.39128419e+03 5.62324652e+04 -4.43226292e+04 | -9.39128419e+03 5.62324652e+04 -4.43226292e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Es, PBC = TTT (Configuration in file "config-Es-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 87825.85632030854 2^p V(r_1,...,r_N) = 87825.85632030362 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.42083789e+04 -8.66796111e+03 3.60103740e+04 | 2.42083789e+04 -8.66796111e+03 3.60103740e+04 1 -1.28342106e+03 4.26196410e+03 -8.26676174e+02 | -1.28342106e+03 4.26196410e+03 -8.26676174e+02 2 -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 | -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 3 8.61146943e+03 1.27509128e+04 -6.39547248e+03 | 8.61146943e+03 1.27509128e+04 -6.39547248e+03 4 2.42083789e+04 -8.66796111e+03 3.60103740e+04 | 2.42083789e+04 -8.66796111e+03 3.60103740e+04 5 -1.28342106e+03 4.26196410e+03 -8.26676174e+02 | -1.28342106e+03 4.26196410e+03 -8.26676174e+02 6 -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 | -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 7 8.61146943e+03 1.27509128e+04 -6.39547248e+03 | 8.61146943e+03 1.27509128e+04 -6.39547248e+03 8 2.42083789e+04 -8.66796111e+03 3.60103740e+04 | 2.42083789e+04 -8.66796111e+03 3.60103740e+04 9 -1.28342106e+03 4.26196410e+03 -8.26676174e+02 | -1.28342106e+03 4.26196410e+03 -8.26676174e+02 10 -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 | -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 11 8.61146943e+03 1.27509128e+04 -6.39547248e+03 | 8.61146943e+03 1.27509128e+04 -6.39547248e+03 12 2.42083789e+04 -8.66796111e+03 3.60103740e+04 | 2.42083789e+04 -8.66796111e+03 3.60103740e+04 13 -1.28342106e+03 4.26196410e+03 -8.26676174e+02 | -1.28342106e+03 4.26196410e+03 -8.26676174e+02 14 -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 | -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 15 8.61146943e+03 1.27509128e+04 -6.39547248e+03 | 8.61146943e+03 1.27509128e+04 -6.39547248e+03 16 2.42083789e+04 -8.66796111e+03 3.60103740e+04 | 2.42083789e+04 -8.66796111e+03 3.60103740e+04 17 -1.28342106e+03 4.26196410e+03 -8.26676174e+02 | -1.28342106e+03 4.26196410e+03 -8.26676174e+02 18 -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 | -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 19 8.61146943e+03 1.27509128e+04 -6.39547248e+03 | 8.61146943e+03 1.27509128e+04 -6.39547248e+03 20 2.42083789e+04 -8.66796111e+03 3.60103740e+04 | 2.42083789e+04 -8.66796111e+03 3.60103740e+04 21 -1.28342106e+03 4.26196410e+03 -8.26676174e+02 | -1.28342106e+03 4.26196410e+03 -8.26676174e+02 22 -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 | -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 23 8.61146943e+03 1.27509128e+04 -6.39547248e+03 | 8.61146943e+03 1.27509128e+04 -6.39547248e+03 24 2.42083789e+04 -8.66796111e+03 3.60103740e+04 | 2.42083789e+04 -8.66796111e+03 3.60103740e+04 25 -1.28342106e+03 4.26196410e+03 -8.26676174e+02 | -1.28342106e+03 4.26196410e+03 -8.26676174e+02 26 -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 | -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 27 8.61146943e+03 1.27509128e+04 -6.39547248e+03 | 8.61146943e+03 1.27509128e+04 -6.39547248e+03 28 2.42083789e+04 -8.66796111e+03 3.60103740e+04 | 2.42083789e+04 -8.66796111e+03 3.60103740e+04 29 -1.28342106e+03 4.26196410e+03 -8.26676174e+02 | -1.28342106e+03 4.26196410e+03 -8.26676174e+02 30 -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 | -3.15364273e+04 -8.34491575e+03 -2.87882254e+04 31 8.61146943e+03 1.27509128e+04 -6.39547248e+03 | 8.61146943e+03 1.27509128e+04 -6.39547248e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Es, PBC = TTF (Configuration in file "config-Es-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12415.318978297068 2^p V(r_1,...,r_N) = 12415.318978297033 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.90773269e+03 3.97766659e+03 -5.13335159e+03 | 1.90773269e+03 3.97766659e+03 -5.13335159e+03 1 -2.01381330e+03 -1.34578757e+03 -1.48252033e+03 | -2.01381330e+03 -1.34578757e+03 -1.48252033e+03 2 -2.10997050e+03 4.61563048e+03 1.79236249e+03 | -2.10997050e+03 4.61563048e+03 1.79236249e+03 3 2.21605111e+03 -7.24750951e+03 4.82350942e+03 | 2.21605111e+03 -7.24750951e+03 4.82350942e+03 4 1.90773269e+03 3.97766659e+03 -5.13335159e+03 | 1.90773269e+03 3.97766659e+03 -5.13335159e+03 5 -2.01381330e+03 -1.34578757e+03 -1.48252033e+03 | -2.01381330e+03 -1.34578757e+03 -1.48252033e+03 6 -2.10997050e+03 4.61563048e+03 1.79236249e+03 | -2.10997050e+03 4.61563048e+03 1.79236249e+03 7 2.21605111e+03 -7.24750951e+03 4.82350942e+03 | 2.21605111e+03 -7.24750951e+03 4.82350942e+03 8 1.90773269e+03 3.97766659e+03 -5.13335159e+03 | 1.90773269e+03 3.97766659e+03 -5.13335159e+03 9 -2.01381330e+03 -1.34578757e+03 -1.48252033e+03 | -2.01381330e+03 -1.34578757e+03 -1.48252033e+03 10 -2.10997050e+03 4.61563048e+03 1.79236249e+03 | -2.10997050e+03 4.61563048e+03 1.79236249e+03 11 2.21605111e+03 -7.24750951e+03 4.82350942e+03 | 2.21605111e+03 -7.24750951e+03 4.82350942e+03 12 1.90773269e+03 3.97766659e+03 -5.13335159e+03 | 1.90773269e+03 3.97766659e+03 -5.13335159e+03 13 -2.01381330e+03 -1.34578757e+03 -1.48252033e+03 | -2.01381330e+03 -1.34578757e+03 -1.48252033e+03 14 -2.10997050e+03 4.61563048e+03 1.79236249e+03 | -2.10997050e+03 4.61563048e+03 1.79236249e+03 15 2.21605111e+03 -7.24750951e+03 4.82350942e+03 | 2.21605111e+03 -7.24750951e+03 4.82350942e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Es, PBC = TFT (Configuration in file "config-Es-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 45529.97431179363 2^p V(r_1,...,r_N) = 45529.97431179345 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.53800654e+03 -1.43254112e+04 -4.34929800e+03 | -8.53800654e+03 -1.43254112e+04 -4.34929800e+03 1 1.21130794e+04 3.45351687e+04 3.17860989e+04 | 1.21130794e+04 3.45351687e+04 3.17860989e+04 2 2.60967803e+03 -3.35773370e+04 -3.25398775e+04 | 2.60967803e+03 -3.35773370e+04 -3.25398775e+04 3 -6.18475088e+03 1.33675796e+04 5.10307659e+03 | -6.18475088e+03 1.33675796e+04 5.10307659e+03 4 -8.53800654e+03 -1.43254112e+04 -4.34929800e+03 | -8.53800654e+03 -1.43254112e+04 -4.34929800e+03 5 1.21130794e+04 3.45351687e+04 3.17860989e+04 | 1.21130794e+04 3.45351687e+04 3.17860989e+04 6 2.60967803e+03 -3.35773370e+04 -3.25398775e+04 | 2.60967803e+03 -3.35773370e+04 -3.25398775e+04 7 -6.18475088e+03 1.33675796e+04 5.10307659e+03 | -6.18475088e+03 1.33675796e+04 5.10307659e+03 8 -8.53800654e+03 -1.43254112e+04 -4.34929800e+03 | -8.53800654e+03 -1.43254112e+04 -4.34929800e+03 9 1.21130794e+04 3.45351687e+04 3.17860989e+04 | 1.21130794e+04 3.45351687e+04 3.17860989e+04 10 2.60967803e+03 -3.35773370e+04 -3.25398775e+04 | 2.60967803e+03 -3.35773370e+04 -3.25398775e+04 11 -6.18475088e+03 1.33675796e+04 5.10307659e+03 | -6.18475088e+03 1.33675796e+04 5.10307659e+03 12 -8.53800654e+03 -1.43254112e+04 -4.34929800e+03 | -8.53800654e+03 -1.43254112e+04 -4.34929800e+03 13 1.21130794e+04 3.45351687e+04 3.17860989e+04 | 1.21130794e+04 3.45351687e+04 3.17860989e+04 14 2.60967803e+03 -3.35773370e+04 -3.25398775e+04 | 2.60967803e+03 -3.35773370e+04 -3.25398775e+04 15 -6.18475088e+03 1.33675796e+04 5.10307659e+03 | -6.18475088e+03 1.33675796e+04 5.10307659e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Es, PBC = TFF (Configuration in file "config-Es-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8373.322250497311 2^p V(r_1,...,r_N) = 8373.322250497307 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.85658990e+03 -8.95216524e+03 -4.82400876e+03 | -5.85658990e+03 -8.95216524e+03 -4.82400876e+03 1 7.92255109e+03 7.39016045e+03 -5.63908888e+03 | 7.92255109e+03 7.39016045e+03 -5.63908888e+03 2 3.29475802e+03 -4.72346056e+03 4.36848006e+03 | 3.29475802e+03 -4.72346056e+03 4.36848006e+03 3 -5.36071921e+03 6.28546535e+03 6.09461758e+03 | -5.36071921e+03 6.28546535e+03 6.09461758e+03 4 -5.85658990e+03 -8.95216524e+03 -4.82400876e+03 | -5.85658990e+03 -8.95216524e+03 -4.82400876e+03 5 7.92255109e+03 7.39016045e+03 -5.63908888e+03 | 7.92255109e+03 7.39016045e+03 -5.63908888e+03 6 3.29475802e+03 -4.72346056e+03 4.36848006e+03 | 3.29475802e+03 -4.72346056e+03 4.36848006e+03 7 -5.36071921e+03 6.28546535e+03 6.09461758e+03 | -5.36071921e+03 6.28546535e+03 6.09461758e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Es, PBC = FTT (Configuration in file "config-Es-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 11165.5186599729 2^p V(r_1,...,r_N) = 11165.5186599729 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.59251449e+03 -1.24948088e+03 -7.90391948e+02 | -3.59251449e+03 -1.24948088e+03 -7.90391948e+02 1 3.09235748e+03 -7.15003706e+02 6.04770274e+02 | 3.09235748e+03 -7.15003706e+02 6.04770274e+02 2 3.74961068e+03 -5.75429412e+02 -2.79764870e+03 | 3.74961068e+03 -5.75429412e+02 -2.79764870e+03 3 -3.24945367e+03 2.53991400e+03 2.98327037e+03 | -3.24945367e+03 2.53991400e+03 2.98327037e+03 4 -3.59251449e+03 -1.24948088e+03 -7.90391948e+02 | -3.59251449e+03 -1.24948088e+03 -7.90391948e+02 5 3.09235748e+03 -7.15003706e+02 6.04770274e+02 | 3.09235748e+03 -7.15003706e+02 6.04770274e+02 6 3.74961068e+03 -5.75429412e+02 -2.79764870e+03 | 3.74961068e+03 -5.75429412e+02 -2.79764870e+03 7 -3.24945367e+03 2.53991400e+03 2.98327037e+03 | -3.24945367e+03 2.53991400e+03 2.98327037e+03 8 -3.59251449e+03 -1.24948088e+03 -7.90391948e+02 | -3.59251449e+03 -1.24948088e+03 -7.90391948e+02 9 3.09235748e+03 -7.15003706e+02 6.04770274e+02 | 3.09235748e+03 -7.15003706e+02 6.04770274e+02 10 3.74961068e+03 -5.75429412e+02 -2.79764870e+03 | 3.74961068e+03 -5.75429412e+02 -2.79764870e+03 11 -3.24945367e+03 2.53991400e+03 2.98327037e+03 | -3.24945367e+03 2.53991400e+03 2.98327037e+03 12 -3.59251449e+03 -1.24948088e+03 -7.90391948e+02 | -3.59251449e+03 -1.24948088e+03 -7.90391948e+02 13 3.09235748e+03 -7.15003706e+02 6.04770274e+02 | 3.09235748e+03 -7.15003706e+02 6.04770274e+02 14 3.74961068e+03 -5.75429412e+02 -2.79764870e+03 | 3.74961068e+03 -5.75429412e+02 -2.79764870e+03 15 -3.24945367e+03 2.53991400e+03 2.98327037e+03 | -3.24945367e+03 2.53991400e+03 2.98327037e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Es, PBC = FTF (Configuration in file "config-Es-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14479.642236817754 2^p V(r_1,...,r_N) = 14479.64223681776 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.52145536e+03 -5.44241133e+03 -9.69815266e+03 | -7.52145536e+03 -5.44241133e+03 -9.69815266e+03 1 1.51549365e+04 2.80264322e+03 -1.62570437e+04 | 1.51549365e+04 2.80264322e+03 -1.62570437e+04 2 1.00086586e+04 -5.87405879e+03 7.94436144e+03 | 1.00086586e+04 -5.87405879e+03 7.94436144e+03 3 -1.76421397e+04 8.51382690e+03 1.80108350e+04 | -1.76421397e+04 8.51382690e+03 1.80108350e+04 4 -7.52145536e+03 -5.44241133e+03 -9.69815266e+03 | -7.52145536e+03 -5.44241133e+03 -9.69815266e+03 5 1.51549365e+04 2.80264322e+03 -1.62570437e+04 | 1.51549365e+04 2.80264322e+03 -1.62570437e+04 6 1.00086586e+04 -5.87405879e+03 7.94436144e+03 | 1.00086586e+04 -5.87405879e+03 7.94436144e+03 7 -1.76421397e+04 8.51382690e+03 1.80108350e+04 | -1.76421397e+04 8.51382690e+03 1.80108350e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Es, PBC = FFT (Configuration in file "config-Es-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7664.825028223214 2^p V(r_1,...,r_N) = 7664.825028223212 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.02128201e+03 -5.27123961e+03 -4.15887573e+03 | -5.02128201e+03 -5.27123961e+03 -4.15887573e+03 1 6.05164050e+03 8.67287913e+03 -8.12408315e+03 | 6.05164050e+03 8.67287913e+03 -8.12408315e+03 2 1.41566746e+03 -8.33870018e+03 8.50094022e+03 | 1.41566746e+03 -8.33870018e+03 8.50094022e+03 3 -2.44602595e+03 4.93706066e+03 3.78201865e+03 | -2.44602595e+03 4.93706066e+03 3.78201865e+03 4 -5.02128201e+03 -5.27123961e+03 -4.15887573e+03 | -5.02128201e+03 -5.27123961e+03 -4.15887573e+03 5 6.05164050e+03 8.67287913e+03 -8.12408315e+03 | 6.05164050e+03 8.67287913e+03 -8.12408315e+03 6 1.41566746e+03 -8.33870018e+03 8.50094022e+03 | 1.41566746e+03 -8.33870018e+03 8.50094022e+03 7 -2.44602595e+03 4.93706066e+03 3.78201865e+03 | -2.44602595e+03 4.93706066e+03 3.78201865e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Eu, PBC = TTT (Configuration in file "config-Eu-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 470622.6414250253 2^p V(r_1,...,r_N) = 470622.64142496634 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.13682274e+05 -6.19699970e+04 1.43608526e+05 | -1.13682274e+05 -6.19699970e+04 1.43608526e+05 1 4.71356205e+04 8.65526411e+03 4.43009034e+04 | 4.71356205e+04 8.65526411e+03 4.43009034e+04 2 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 | 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 3 -4.71831151e+04 7.81658279e+04 -9.03078908e+04 | -4.71831151e+04 7.81658279e+04 -9.03078908e+04 4 -1.13682274e+05 -6.19699970e+04 1.43608526e+05 | -1.13682274e+05 -6.19699970e+04 1.43608526e+05 5 4.71356205e+04 8.65526411e+03 4.43009034e+04 | 4.71356205e+04 8.65526411e+03 4.43009034e+04 6 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 | 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 7 -4.71831151e+04 7.81658279e+04 -9.03078908e+04 | -4.71831151e+04 7.81658279e+04 -9.03078908e+04 8 -1.13682274e+05 -6.19699970e+04 1.43608526e+05 | -1.13682274e+05 -6.19699970e+04 1.43608526e+05 9 4.71356205e+04 8.65526411e+03 4.43009034e+04 | 4.71356205e+04 8.65526411e+03 4.43009034e+04 10 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 | 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 11 -4.71831151e+04 7.81658279e+04 -9.03078908e+04 | -4.71831151e+04 7.81658279e+04 -9.03078908e+04 12 -1.13682274e+05 -6.19699970e+04 1.43608526e+05 | -1.13682274e+05 -6.19699970e+04 1.43608526e+05 13 4.71356205e+04 8.65526411e+03 4.43009034e+04 | 4.71356205e+04 8.65526411e+03 4.43009034e+04 14 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 | 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 15 -4.71831151e+04 7.81658279e+04 -9.03078908e+04 | -4.71831151e+04 7.81658279e+04 -9.03078908e+04 16 -1.13682274e+05 -6.19699970e+04 1.43608526e+05 | -1.13682274e+05 -6.19699970e+04 1.43608526e+05 17 4.71356205e+04 8.65526411e+03 4.43009034e+04 | 4.71356205e+04 8.65526411e+03 4.43009034e+04 18 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 | 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 19 -4.71831151e+04 7.81658279e+04 -9.03078908e+04 | -4.71831151e+04 7.81658279e+04 -9.03078908e+04 20 -1.13682274e+05 -6.19699970e+04 1.43608526e+05 | -1.13682274e+05 -6.19699970e+04 1.43608526e+05 21 4.71356205e+04 8.65526411e+03 4.43009034e+04 | 4.71356205e+04 8.65526411e+03 4.43009034e+04 22 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 | 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 23 -4.71831151e+04 7.81658279e+04 -9.03078908e+04 | -4.71831151e+04 7.81658279e+04 -9.03078908e+04 24 -1.13682274e+05 -6.19699970e+04 1.43608526e+05 | -1.13682274e+05 -6.19699970e+04 1.43608526e+05 25 4.71356205e+04 8.65526411e+03 4.43009034e+04 | 4.71356205e+04 8.65526411e+03 4.43009034e+04 26 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 | 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 27 -4.71831151e+04 7.81658279e+04 -9.03078908e+04 | -4.71831151e+04 7.81658279e+04 -9.03078908e+04 28 -1.13682274e+05 -6.19699970e+04 1.43608526e+05 | -1.13682274e+05 -6.19699970e+04 1.43608526e+05 29 4.71356205e+04 8.65526411e+03 4.43009034e+04 | 4.71356205e+04 8.65526411e+03 4.43009034e+04 30 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 | 1.13729769e+05 -2.48510950e+04 -9.76015389e+04 31 -4.71831151e+04 7.81658279e+04 -9.03078908e+04 | -4.71831151e+04 7.81658279e+04 -9.03078908e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Eu, PBC = TTF (Configuration in file "config-Eu-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 444075.36068408843 2^p V(r_1,...,r_N) = 444075.3606840839 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.60081668e+04 -2.47405697e+05 -2.34912536e+05 | 5.60081668e+04 -2.47405697e+05 -2.34912536e+05 1 -6.86237797e+04 2.37800221e+05 -2.37008394e+05 | -6.86237797e+04 2.37800221e+05 -2.37008394e+05 2 -1.93240000e+04 -2.05021562e+05 2.18801799e+05 | -1.93240000e+04 -2.05021562e+05 2.18801799e+05 3 3.19396128e+04 2.14627038e+05 2.53119130e+05 | 3.19396128e+04 2.14627038e+05 2.53119130e+05 4 5.60081668e+04 -2.47405697e+05 -2.34912536e+05 | 5.60081668e+04 -2.47405697e+05 -2.34912536e+05 5 -6.86237797e+04 2.37800221e+05 -2.37008394e+05 | -6.86237797e+04 2.37800221e+05 -2.37008394e+05 6 -1.93240000e+04 -2.05021562e+05 2.18801799e+05 | -1.93240000e+04 -2.05021562e+05 2.18801799e+05 7 3.19396128e+04 2.14627038e+05 2.53119130e+05 | 3.19396128e+04 2.14627038e+05 2.53119130e+05 8 5.60081668e+04 -2.47405697e+05 -2.34912536e+05 | 5.60081668e+04 -2.47405697e+05 -2.34912536e+05 9 -6.86237797e+04 2.37800221e+05 -2.37008394e+05 | -6.86237797e+04 2.37800221e+05 -2.37008394e+05 10 -1.93240000e+04 -2.05021562e+05 2.18801799e+05 | -1.93240000e+04 -2.05021562e+05 2.18801799e+05 11 3.19396128e+04 2.14627038e+05 2.53119130e+05 | 3.19396128e+04 2.14627038e+05 2.53119130e+05 12 5.60081668e+04 -2.47405697e+05 -2.34912536e+05 | 5.60081668e+04 -2.47405697e+05 -2.34912536e+05 13 -6.86237797e+04 2.37800221e+05 -2.37008394e+05 | -6.86237797e+04 2.37800221e+05 -2.37008394e+05 14 -1.93240000e+04 -2.05021562e+05 2.18801799e+05 | -1.93240000e+04 -2.05021562e+05 2.18801799e+05 15 3.19396128e+04 2.14627038e+05 2.53119130e+05 | 3.19396128e+04 2.14627038e+05 2.53119130e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Eu, PBC = TFT (Configuration in file "config-Eu-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 81458.54636263476 2^p V(r_1,...,r_N) = 81458.54636263376 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.58333472e+04 -2.25205497e+04 -1.58277405e+04 | 1.58333472e+04 -2.25205497e+04 -1.58277405e+04 1 1.15869664e+04 2.08195705e+04 -1.63450688e+04 | 1.15869664e+04 2.08195705e+04 -1.63450688e+04 2 -2.04232903e+04 -2.03792800e+04 1.45027455e+04 | -2.04232903e+04 -2.03792800e+04 1.45027455e+04 3 -6.99702335e+03 2.20802591e+04 1.76700638e+04 | -6.99702335e+03 2.20802591e+04 1.76700638e+04 4 1.58333472e+04 -2.25205497e+04 -1.58277405e+04 | 1.58333472e+04 -2.25205497e+04 -1.58277405e+04 5 1.15869664e+04 2.08195705e+04 -1.63450688e+04 | 1.15869664e+04 2.08195705e+04 -1.63450688e+04 6 -2.04232903e+04 -2.03792800e+04 1.45027455e+04 | -2.04232903e+04 -2.03792800e+04 1.45027455e+04 7 -6.99702335e+03 2.20802591e+04 1.76700638e+04 | -6.99702335e+03 2.20802591e+04 1.76700638e+04 8 1.58333472e+04 -2.25205497e+04 -1.58277405e+04 | 1.58333472e+04 -2.25205497e+04 -1.58277405e+04 9 1.15869664e+04 2.08195705e+04 -1.63450688e+04 | 1.15869664e+04 2.08195705e+04 -1.63450688e+04 10 -2.04232903e+04 -2.03792800e+04 1.45027455e+04 | -2.04232903e+04 -2.03792800e+04 1.45027455e+04 11 -6.99702335e+03 2.20802591e+04 1.76700638e+04 | -6.99702335e+03 2.20802591e+04 1.76700638e+04 12 1.58333472e+04 -2.25205497e+04 -1.58277405e+04 | 1.58333472e+04 -2.25205497e+04 -1.58277405e+04 13 1.15869664e+04 2.08195705e+04 -1.63450688e+04 | 1.15869664e+04 2.08195705e+04 -1.63450688e+04 14 -2.04232903e+04 -2.03792800e+04 1.45027455e+04 | -2.04232903e+04 -2.03792800e+04 1.45027455e+04 15 -6.99702335e+03 2.20802591e+04 1.76700638e+04 | -6.99702335e+03 2.20802591e+04 1.76700638e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Eu, PBC = TFF (Configuration in file "config-Eu-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 130481.69611565662 2^p V(r_1,...,r_N) = 130481.6961156565 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.67017553e+04 -6.04831730e+04 -5.53309865e+04 | 6.67017553e+04 -6.04831730e+04 -5.53309865e+04 1 -7.74795765e+04 9.98571072e+04 -9.59267235e+04 | -7.74795765e+04 9.98571072e+04 -9.59267235e+04 2 -1.70139044e+05 -1.89656626e+05 6.95382382e+04 | -1.70139044e+05 -1.89656626e+05 6.95382382e+04 3 1.80916865e+05 1.50282692e+05 8.17194717e+04 | 1.80916865e+05 1.50282692e+05 8.17194717e+04 4 6.67017553e+04 -6.04831730e+04 -5.53309865e+04 | 6.67017553e+04 -6.04831730e+04 -5.53309865e+04 5 -7.74795765e+04 9.98571072e+04 -9.59267235e+04 | -7.74795765e+04 9.98571072e+04 -9.59267235e+04 6 -1.70139044e+05 -1.89656626e+05 6.95382382e+04 | -1.70139044e+05 -1.89656626e+05 6.95382382e+04 7 1.80916865e+05 1.50282692e+05 8.17194717e+04 | 1.80916865e+05 1.50282692e+05 8.17194717e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Eu, PBC = FTT (Configuration in file "config-Eu-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1024001.9036461405 2^p V(r_1,...,r_N) = 1024001.9036461535 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.23427173e+05 1.53851026e+05 -6.85175968e+05 | -7.23427173e+05 1.53851026e+05 -6.85175968e+05 1 1.76714505e+05 7.89145214e+04 -1.40001742e+05 | 1.76714505e+05 7.89145214e+04 -1.40001742e+05 2 1.09312974e+06 2.84237535e+05 6.66045701e+05 | 1.09312974e+06 2.84237535e+05 6.66045701e+05 3 -5.46417068e+05 -5.17003082e+05 1.59132009e+05 | -5.46417068e+05 -5.17003082e+05 1.59132009e+05 4 -7.23427173e+05 1.53851026e+05 -6.85175968e+05 | -7.23427173e+05 1.53851026e+05 -6.85175968e+05 5 1.76714505e+05 7.89145214e+04 -1.40001742e+05 | 1.76714505e+05 7.89145214e+04 -1.40001742e+05 6 1.09312974e+06 2.84237535e+05 6.66045701e+05 | 1.09312974e+06 2.84237535e+05 6.66045701e+05 7 -5.46417068e+05 -5.17003082e+05 1.59132009e+05 | -5.46417068e+05 -5.17003082e+05 1.59132009e+05 8 -7.23427173e+05 1.53851026e+05 -6.85175968e+05 | -7.23427173e+05 1.53851026e+05 -6.85175968e+05 9 1.76714505e+05 7.89145214e+04 -1.40001742e+05 | 1.76714505e+05 7.89145214e+04 -1.40001742e+05 10 1.09312974e+06 2.84237535e+05 6.66045701e+05 | 1.09312974e+06 2.84237535e+05 6.66045701e+05 11 -5.46417068e+05 -5.17003082e+05 1.59132009e+05 | -5.46417068e+05 -5.17003082e+05 1.59132009e+05 12 -7.23427173e+05 1.53851026e+05 -6.85175968e+05 | -7.23427173e+05 1.53851026e+05 -6.85175968e+05 13 1.76714505e+05 7.89145214e+04 -1.40001742e+05 | 1.76714505e+05 7.89145214e+04 -1.40001742e+05 14 1.09312974e+06 2.84237535e+05 6.66045701e+05 | 1.09312974e+06 2.84237535e+05 6.66045701e+05 15 -5.46417068e+05 -5.17003082e+05 1.59132009e+05 | -5.46417068e+05 -5.17003082e+05 1.59132009e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Eu, PBC = FTF (Configuration in file "config-Eu-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 56395.91860044968 2^p V(r_1,...,r_N) = 56395.91860044962 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.15292183e+04 -8.06932468e+04 -1.00630786e+05 | -1.15292183e+04 -8.06932468e+04 -1.00630786e+05 1 1.28979059e+04 1.07590459e+04 -1.48403183e+04 | 1.28979059e+04 1.07590459e+04 -1.48403183e+04 2 3.15328509e+04 -2.48318043e+04 1.72143531e+04 | 3.15328509e+04 -2.48318043e+04 1.72143531e+04 3 -3.29015384e+04 9.47660053e+04 9.82567516e+04 | -3.29015384e+04 9.47660053e+04 9.82567516e+04 4 -1.15292183e+04 -8.06932468e+04 -1.00630786e+05 | -1.15292183e+04 -8.06932468e+04 -1.00630786e+05 5 1.28979059e+04 1.07590459e+04 -1.48403183e+04 | 1.28979059e+04 1.07590459e+04 -1.48403183e+04 6 3.15328509e+04 -2.48318043e+04 1.72143531e+04 | 3.15328509e+04 -2.48318043e+04 1.72143531e+04 7 -3.29015384e+04 9.47660053e+04 9.82567516e+04 | -3.29015384e+04 9.47660053e+04 9.82567516e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Eu, PBC = FFT (Configuration in file "config-Eu-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 160100.6961014133 2^p V(r_1,...,r_N) = 160100.69610141334 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.83304896e+04 -6.00460580e+04 -1.23857487e+05 | -9.83304896e+04 -6.00460580e+04 -1.23857487e+05 1 5.82984368e+04 9.91849530e+04 -7.91425070e+04 | 5.82984368e+04 9.91849530e+04 -7.91425070e+04 2 2.25541288e+05 -2.36257374e+05 1.33675634e+05 | 2.25541288e+05 -2.36257374e+05 1.33675634e+05 3 -1.85509235e+05 1.97118479e+05 6.93243596e+04 | -1.85509235e+05 1.97118479e+05 6.93243596e+04 4 -9.83304896e+04 -6.00460580e+04 -1.23857487e+05 | -9.83304896e+04 -6.00460580e+04 -1.23857487e+05 5 5.82984368e+04 9.91849530e+04 -7.91425070e+04 | 5.82984368e+04 9.91849530e+04 -7.91425070e+04 6 2.25541288e+05 -2.36257374e+05 1.33675634e+05 | 2.25541288e+05 -2.36257374e+05 1.33675634e+05 7 -1.85509235e+05 1.97118479e+05 6.93243596e+04 | -1.85509235e+05 1.97118479e+05 6.93243596e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = TTT (Configuration in file "config-F-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -17.812485879593392 2^p V(r_1,...,r_N) = -17.812485879593435 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.32946744e-01 1.06863408e-01 1.68829905e-01 | 4.32946744e-01 1.06863408e-01 1.68829905e-01 1 -8.03542863e-01 2.97041403e-01 5.56035519e-01 | -8.03542863e-01 2.97041403e-01 5.56035519e-01 2 -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 | -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 3 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 | 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 4 4.32946744e-01 1.06863408e-01 1.68829905e-01 | 4.32946744e-01 1.06863408e-01 1.68829905e-01 5 -8.03542863e-01 2.97041403e-01 5.56035519e-01 | -8.03542863e-01 2.97041403e-01 5.56035519e-01 6 -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 | -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 7 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 | 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 8 4.32946744e-01 1.06863408e-01 1.68829905e-01 | 4.32946744e-01 1.06863408e-01 1.68829905e-01 9 -8.03542863e-01 2.97041403e-01 5.56035519e-01 | -8.03542863e-01 2.97041403e-01 5.56035519e-01 10 -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 | -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 11 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 | 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 12 4.32946744e-01 1.06863408e-01 1.68829905e-01 | 4.32946744e-01 1.06863408e-01 1.68829905e-01 13 -8.03542863e-01 2.97041403e-01 5.56035519e-01 | -8.03542863e-01 2.97041403e-01 5.56035519e-01 14 -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 | -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 15 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 | 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 16 4.32946744e-01 1.06863408e-01 1.68829905e-01 | 4.32946744e-01 1.06863408e-01 1.68829905e-01 17 -8.03542863e-01 2.97041403e-01 5.56035519e-01 | -8.03542863e-01 2.97041403e-01 5.56035519e-01 18 -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 | -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 19 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 | 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 20 4.32946744e-01 1.06863408e-01 1.68829905e-01 | 4.32946744e-01 1.06863408e-01 1.68829905e-01 21 -8.03542863e-01 2.97041403e-01 5.56035519e-01 | -8.03542863e-01 2.97041403e-01 5.56035519e-01 22 -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 | -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 23 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 | 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 24 4.32946744e-01 1.06863408e-01 1.68829905e-01 | 4.32946744e-01 1.06863408e-01 1.68829905e-01 25 -8.03542863e-01 2.97041403e-01 5.56035519e-01 | -8.03542863e-01 2.97041403e-01 5.56035519e-01 26 -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 | -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 27 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 | 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 28 4.32946744e-01 1.06863408e-01 1.68829905e-01 | 4.32946744e-01 1.06863408e-01 1.68829905e-01 29 -8.03542863e-01 2.97041403e-01 5.56035519e-01 | -8.03542863e-01 2.97041403e-01 5.56035519e-01 30 -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 | -2.46363083e-01 -3.13962334e-01 -1.87086812e-01 31 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 | 6.16959202e-01 -8.99424773e-02 -5.37778613e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = TTF (Configuration in file "config-F-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.309559420958996 2^p V(r_1,...,r_N) = -10.309559420958998 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.41330835e+00 1.34819154e+00 1.19200817e+00 | -1.41330835e+00 1.34819154e+00 1.19200817e+00 1 1.09676020e+00 -2.02624785e+00 2.29245421e+00 | 1.09676020e+00 -2.02624785e+00 2.29245421e+00 2 1.04756942e+00 1.44166707e+00 -2.03550273e+00 | 1.04756942e+00 1.44166707e+00 -2.03550273e+00 3 -7.31021271e-01 -7.63610758e-01 -1.44895964e+00 | -7.31021271e-01 -7.63610758e-01 -1.44895964e+00 4 -1.41330835e+00 1.34819154e+00 1.19200817e+00 | -1.41330835e+00 1.34819154e+00 1.19200817e+00 5 1.09676020e+00 -2.02624785e+00 2.29245421e+00 | 1.09676020e+00 -2.02624785e+00 2.29245421e+00 6 1.04756942e+00 1.44166707e+00 -2.03550273e+00 | 1.04756942e+00 1.44166707e+00 -2.03550273e+00 7 -7.31021271e-01 -7.63610758e-01 -1.44895964e+00 | -7.31021271e-01 -7.63610758e-01 -1.44895964e+00 8 -1.41330835e+00 1.34819154e+00 1.19200817e+00 | -1.41330835e+00 1.34819154e+00 1.19200817e+00 9 1.09676020e+00 -2.02624785e+00 2.29245421e+00 | 1.09676020e+00 -2.02624785e+00 2.29245421e+00 10 1.04756942e+00 1.44166707e+00 -2.03550273e+00 | 1.04756942e+00 1.44166707e+00 -2.03550273e+00 11 -7.31021271e-01 -7.63610758e-01 -1.44895964e+00 | -7.31021271e-01 -7.63610758e-01 -1.44895964e+00 12 -1.41330835e+00 1.34819154e+00 1.19200817e+00 | -1.41330835e+00 1.34819154e+00 1.19200817e+00 13 1.09676020e+00 -2.02624785e+00 2.29245421e+00 | 1.09676020e+00 -2.02624785e+00 2.29245421e+00 14 1.04756942e+00 1.44166707e+00 -2.03550273e+00 | 1.04756942e+00 1.44166707e+00 -2.03550273e+00 15 -7.31021271e-01 -7.63610758e-01 -1.44895964e+00 | -7.31021271e-01 -7.63610758e-01 -1.44895964e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = TFT (Configuration in file "config-F-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.730611910105975 2^p V(r_1,...,r_N) = -6.730611910105974 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.75532252e-01 7.84695505e-01 -4.50649558e-01 | 7.75532252e-01 7.84695505e-01 -4.50649558e-01 1 -5.25994786e-01 -7.18836441e-01 3.55645289e-01 | -5.25994786e-01 -7.18836441e-01 3.55645289e-01 2 -1.21037274e+00 8.82961279e-01 4.25696754e-01 | -1.21037274e+00 8.82961279e-01 4.25696754e-01 3 9.60835270e-01 -9.48820343e-01 -3.30692486e-01 | 9.60835270e-01 -9.48820343e-01 -3.30692486e-01 4 7.75532252e-01 7.84695505e-01 -4.50649558e-01 | 7.75532252e-01 7.84695505e-01 -4.50649558e-01 5 -5.25994786e-01 -7.18836441e-01 3.55645289e-01 | -5.25994786e-01 -7.18836441e-01 3.55645289e-01 6 -1.21037274e+00 8.82961279e-01 4.25696754e-01 | -1.21037274e+00 8.82961279e-01 4.25696754e-01 7 9.60835270e-01 -9.48820343e-01 -3.30692486e-01 | 9.60835270e-01 -9.48820343e-01 -3.30692486e-01 8 7.75532252e-01 7.84695505e-01 -4.50649558e-01 | 7.75532252e-01 7.84695505e-01 -4.50649558e-01 9 -5.25994786e-01 -7.18836441e-01 3.55645289e-01 | -5.25994786e-01 -7.18836441e-01 3.55645289e-01 10 -1.21037274e+00 8.82961279e-01 4.25696754e-01 | -1.21037274e+00 8.82961279e-01 4.25696754e-01 11 9.60835270e-01 -9.48820343e-01 -3.30692486e-01 | 9.60835270e-01 -9.48820343e-01 -3.30692486e-01 12 7.75532252e-01 7.84695505e-01 -4.50649558e-01 | 7.75532252e-01 7.84695505e-01 -4.50649558e-01 13 -5.25994786e-01 -7.18836441e-01 3.55645289e-01 | -5.25994786e-01 -7.18836441e-01 3.55645289e-01 14 -1.21037274e+00 8.82961279e-01 4.25696754e-01 | -1.21037274e+00 8.82961279e-01 4.25696754e-01 15 9.60835270e-01 -9.48820343e-01 -3.30692486e-01 | 9.60835270e-01 -9.48820343e-01 -3.30692486e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = TFF (Configuration in file "config-F-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.337205772365655 2^p V(r_1,...,r_N) = -2.3372057723656554 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.65294937e-01 5.59529961e-01 7.15281209e-01 | 3.65294937e-01 5.59529961e-01 7.15281209e-01 1 -2.91733196e-01 -9.12986081e-01 7.85055976e-01 | -2.91733196e-01 -9.12986081e-01 7.85055976e-01 2 -4.84484838e-01 9.58644314e-01 -8.19763307e-01 | -4.84484838e-01 9.58644314e-01 -8.19763307e-01 3 4.10923098e-01 -6.05188194e-01 -6.80573877e-01 | 4.10923098e-01 -6.05188194e-01 -6.80573877e-01 4 3.65294937e-01 5.59529961e-01 7.15281209e-01 | 3.65294937e-01 5.59529961e-01 7.15281209e-01 5 -2.91733196e-01 -9.12986081e-01 7.85055976e-01 | -2.91733196e-01 -9.12986081e-01 7.85055976e-01 6 -4.84484838e-01 9.58644314e-01 -8.19763307e-01 | -4.84484838e-01 9.58644314e-01 -8.19763307e-01 7 4.10923098e-01 -6.05188194e-01 -6.80573877e-01 | 4.10923098e-01 -6.05188194e-01 -6.80573877e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = FTT (Configuration in file "config-F-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -7.991363680170715 2^p V(r_1,...,r_N) = -7.9913636801707195 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.19548760e+00 -5.53636155e-01 -4.88155709e-01 | 1.19548760e+00 -5.53636155e-01 -4.88155709e-01 1 -1.12800083e+00 4.88234133e-01 -8.43336173e-01 | -1.12800083e+00 4.88234133e-01 -8.43336173e-01 2 -1.24207016e+00 -5.74581246e-01 7.96528713e-01 | -1.24207016e+00 -5.74581246e-01 7.96528713e-01 3 1.17458339e+00 6.39983267e-01 5.34963169e-01 | 1.17458339e+00 6.39983267e-01 5.34963169e-01 4 1.19548760e+00 -5.53636155e-01 -4.88155709e-01 | 1.19548760e+00 -5.53636155e-01 -4.88155709e-01 5 -1.12800083e+00 4.88234133e-01 -8.43336173e-01 | -1.12800083e+00 4.88234133e-01 -8.43336173e-01 6 -1.24207016e+00 -5.74581246e-01 7.96528713e-01 | -1.24207016e+00 -5.74581246e-01 7.96528713e-01 7 1.17458339e+00 6.39983267e-01 5.34963169e-01 | 1.17458339e+00 6.39983267e-01 5.34963169e-01 8 1.19548760e+00 -5.53636155e-01 -4.88155709e-01 | 1.19548760e+00 -5.53636155e-01 -4.88155709e-01 9 -1.12800083e+00 4.88234133e-01 -8.43336173e-01 | -1.12800083e+00 4.88234133e-01 -8.43336173e-01 10 -1.24207016e+00 -5.74581246e-01 7.96528713e-01 | -1.24207016e+00 -5.74581246e-01 7.96528713e-01 11 1.17458339e+00 6.39983267e-01 5.34963169e-01 | 1.17458339e+00 6.39983267e-01 5.34963169e-01 12 1.19548760e+00 -5.53636155e-01 -4.88155709e-01 | 1.19548760e+00 -5.53636155e-01 -4.88155709e-01 13 -1.12800083e+00 4.88234133e-01 -8.43336173e-01 | -1.12800083e+00 4.88234133e-01 -8.43336173e-01 14 -1.24207016e+00 -5.74581246e-01 7.96528713e-01 | -1.24207016e+00 -5.74581246e-01 7.96528713e-01 15 1.17458339e+00 6.39983267e-01 5.34963169e-01 | 1.17458339e+00 6.39983267e-01 5.34963169e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = FTF (Configuration in file "config-F-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.3767155275909038 2^p V(r_1,...,r_N) = -3.3767155275909047 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.52565836e+00 1.38962008e+00 7.98609890e-01 | 1.52565836e+00 1.38962008e+00 7.98609890e-01 1 -1.98565784e+00 -1.16782909e+00 1.06475958e+00 | -1.98565784e+00 -1.16782909e+00 1.06475958e+00 2 -7.12090103e-01 3.03785957e-03 -6.51768884e-01 | -7.12090103e-01 3.03785957e-03 -6.51768884e-01 3 1.17208959e+00 -2.24828847e-01 -1.21160059e+00 | 1.17208959e+00 -2.24828847e-01 -1.21160059e+00 4 1.52565836e+00 1.38962008e+00 7.98609890e-01 | 1.52565836e+00 1.38962008e+00 7.98609890e-01 5 -1.98565784e+00 -1.16782909e+00 1.06475958e+00 | -1.98565784e+00 -1.16782909e+00 1.06475958e+00 6 -7.12090103e-01 3.03785957e-03 -6.51768884e-01 | -7.12090103e-01 3.03785957e-03 -6.51768884e-01 7 1.17208959e+00 -2.24828847e-01 -1.21160059e+00 | 1.17208959e+00 -2.24828847e-01 -1.21160059e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = F, PBC = FFT (Configuration in file "config-F-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.7730795087732147 2^p V(r_1,...,r_N) = -1.7730795087732139 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.05622930e-01 4.71866487e-01 2.64008151e-01 | 5.05622930e-01 4.71866487e-01 2.64008151e-01 1 -3.83301228e-01 -7.80535134e-01 4.27032205e-01 | -3.83301228e-01 -7.80535134e-01 4.27032205e-01 2 -6.11453320e-01 7.58104945e-01 -4.83002012e-01 | -6.11453320e-01 7.58104945e-01 -4.83002012e-01 3 4.89131618e-01 -4.49436298e-01 -2.08038343e-01 | 4.89131618e-01 -4.49436298e-01 -2.08038343e-01 4 5.05622930e-01 4.71866487e-01 2.64008151e-01 | 5.05622930e-01 4.71866487e-01 2.64008151e-01 5 -3.83301228e-01 -7.80535134e-01 4.27032205e-01 | -3.83301228e-01 -7.80535134e-01 4.27032205e-01 6 -6.11453320e-01 7.58104945e-01 -4.83002012e-01 | -6.11453320e-01 7.58104945e-01 -4.83002012e-01 7 4.89131618e-01 -4.49436298e-01 -2.08038343e-01 | 4.89131618e-01 -4.49436298e-01 -2.08038343e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14755.005788269562 2^p V(r_1,...,r_N) = 14755.005788269458 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.89486532e+03 5.93728791e+03 -2.49935345e+03 | -5.89486532e+03 5.93728791e+03 -2.49935345e+03 1 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 | 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 2 6.51434054e+02 1.07639226e+03 1.33989885e+03 | 6.51434054e+02 1.07639226e+03 1.33989885e+03 3 -2.74050688e+03 -7.02687954e+02 2.49613850e+03 | -2.74050688e+03 -7.02687954e+02 2.49613850e+03 4 -5.89486532e+03 5.93728791e+03 -2.49935345e+03 | -5.89486532e+03 5.93728791e+03 -2.49935345e+03 5 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 | 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 6 6.51434054e+02 1.07639226e+03 1.33989885e+03 | 6.51434054e+02 1.07639226e+03 1.33989885e+03 7 -2.74050688e+03 -7.02687954e+02 2.49613850e+03 | -2.74050688e+03 -7.02687954e+02 2.49613850e+03 8 -5.89486532e+03 5.93728791e+03 -2.49935345e+03 | -5.89486532e+03 5.93728791e+03 -2.49935345e+03 9 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 | 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 10 6.51434054e+02 1.07639226e+03 1.33989885e+03 | 6.51434054e+02 1.07639226e+03 1.33989885e+03 11 -2.74050688e+03 -7.02687954e+02 2.49613850e+03 | -2.74050688e+03 -7.02687954e+02 2.49613850e+03 12 -5.89486532e+03 5.93728791e+03 -2.49935345e+03 | -5.89486532e+03 5.93728791e+03 -2.49935345e+03 13 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 | 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 14 6.51434054e+02 1.07639226e+03 1.33989885e+03 | 6.51434054e+02 1.07639226e+03 1.33989885e+03 15 -2.74050688e+03 -7.02687954e+02 2.49613850e+03 | -2.74050688e+03 -7.02687954e+02 2.49613850e+03 16 -5.89486532e+03 5.93728791e+03 -2.49935345e+03 | -5.89486532e+03 5.93728791e+03 -2.49935345e+03 17 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 | 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 18 6.51434054e+02 1.07639226e+03 1.33989885e+03 | 6.51434054e+02 1.07639226e+03 1.33989885e+03 19 -2.74050688e+03 -7.02687954e+02 2.49613850e+03 | -2.74050688e+03 -7.02687954e+02 2.49613850e+03 20 -5.89486532e+03 5.93728791e+03 -2.49935345e+03 | -5.89486532e+03 5.93728791e+03 -2.49935345e+03 21 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 | 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 22 6.51434054e+02 1.07639226e+03 1.33989885e+03 | 6.51434054e+02 1.07639226e+03 1.33989885e+03 23 -2.74050688e+03 -7.02687954e+02 2.49613850e+03 | -2.74050688e+03 -7.02687954e+02 2.49613850e+03 24 -5.89486532e+03 5.93728791e+03 -2.49935345e+03 | -5.89486532e+03 5.93728791e+03 -2.49935345e+03 25 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 | 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 26 6.51434054e+02 1.07639226e+03 1.33989885e+03 | 6.51434054e+02 1.07639226e+03 1.33989885e+03 27 -2.74050688e+03 -7.02687954e+02 2.49613850e+03 | -2.74050688e+03 -7.02687954e+02 2.49613850e+03 28 -5.89486532e+03 5.93728791e+03 -2.49935345e+03 | -5.89486532e+03 5.93728791e+03 -2.49935345e+03 29 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 | 7.98393814e+03 -6.31099222e+03 -1.33668389e+03 30 6.51434054e+02 1.07639226e+03 1.33989885e+03 | 6.51434054e+02 1.07639226e+03 1.33989885e+03 31 -2.74050688e+03 -7.02687954e+02 2.49613850e+03 | -2.74050688e+03 -7.02687954e+02 2.49613850e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6912.671052272289 2^p V(r_1,...,r_N) = 6912.67105227227 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.32805802e+03 1.24120546e+03 -6.10351769e+03 | -6.32805802e+03 1.24120546e+03 -6.10351769e+03 1 7.56533027e+02 -2.71065088e+03 -2.51073601e+03 | 7.56533027e+02 -2.71065088e+03 -2.51073601e+03 2 5.96584105e+03 2.15874265e+03 7.86070490e+03 | 5.96584105e+03 2.15874265e+03 7.86070490e+03 3 -3.94316050e+02 -6.89297233e+02 7.53548792e+02 | -3.94316050e+02 -6.89297233e+02 7.53548792e+02 4 -6.32805802e+03 1.24120546e+03 -6.10351769e+03 | -6.32805802e+03 1.24120546e+03 -6.10351769e+03 5 7.56533027e+02 -2.71065088e+03 -2.51073601e+03 | 7.56533027e+02 -2.71065088e+03 -2.51073601e+03 6 5.96584105e+03 2.15874265e+03 7.86070490e+03 | 5.96584105e+03 2.15874265e+03 7.86070490e+03 7 -3.94316050e+02 -6.89297233e+02 7.53548792e+02 | -3.94316050e+02 -6.89297233e+02 7.53548792e+02 8 -6.32805802e+03 1.24120546e+03 -6.10351769e+03 | -6.32805802e+03 1.24120546e+03 -6.10351769e+03 9 7.56533027e+02 -2.71065088e+03 -2.51073601e+03 | 7.56533027e+02 -2.71065088e+03 -2.51073601e+03 10 5.96584105e+03 2.15874265e+03 7.86070490e+03 | 5.96584105e+03 2.15874265e+03 7.86070490e+03 11 -3.94316050e+02 -6.89297233e+02 7.53548792e+02 | -3.94316050e+02 -6.89297233e+02 7.53548792e+02 12 -6.32805802e+03 1.24120546e+03 -6.10351769e+03 | -6.32805802e+03 1.24120546e+03 -6.10351769e+03 13 7.56533027e+02 -2.71065088e+03 -2.51073601e+03 | 7.56533027e+02 -2.71065088e+03 -2.51073601e+03 14 5.96584105e+03 2.15874265e+03 7.86070490e+03 | 5.96584105e+03 2.15874265e+03 7.86070490e+03 15 -3.94316050e+02 -6.89297233e+02 7.53548792e+02 | -3.94316050e+02 -6.89297233e+02 7.53548792e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3781.287747556884 2^p V(r_1,...,r_N) = 3781.2877475568976 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.76774673e+02 -2.20270589e+03 -2.01041615e+03 | 3.76774673e+02 -2.20270589e+03 -2.01041615e+03 1 -8.23589348e+02 9.52146816e+02 -1.04260357e+03 | -8.23589348e+02 9.52146816e+02 -1.04260357e+03 2 -1.00161497e+03 -1.27007899e+03 4.58223055e+02 | -1.00161497e+03 -1.27007899e+03 4.58223055e+02 3 1.44842965e+03 2.52063806e+03 2.59479667e+03 | 1.44842965e+03 2.52063806e+03 2.59479667e+03 4 3.76774673e+02 -2.20270589e+03 -2.01041615e+03 | 3.76774673e+02 -2.20270589e+03 -2.01041615e+03 5 -8.23589348e+02 9.52146816e+02 -1.04260357e+03 | -8.23589348e+02 9.52146816e+02 -1.04260357e+03 6 -1.00161497e+03 -1.27007899e+03 4.58223055e+02 | -1.00161497e+03 -1.27007899e+03 4.58223055e+02 7 1.44842965e+03 2.52063806e+03 2.59479667e+03 | 1.44842965e+03 2.52063806e+03 2.59479667e+03 8 3.76774673e+02 -2.20270589e+03 -2.01041615e+03 | 3.76774673e+02 -2.20270589e+03 -2.01041615e+03 9 -8.23589348e+02 9.52146816e+02 -1.04260357e+03 | -8.23589348e+02 9.52146816e+02 -1.04260357e+03 10 -1.00161497e+03 -1.27007899e+03 4.58223055e+02 | -1.00161497e+03 -1.27007899e+03 4.58223055e+02 11 1.44842965e+03 2.52063806e+03 2.59479667e+03 | 1.44842965e+03 2.52063806e+03 2.59479667e+03 12 3.76774673e+02 -2.20270589e+03 -2.01041615e+03 | 3.76774673e+02 -2.20270589e+03 -2.01041615e+03 13 -8.23589348e+02 9.52146816e+02 -1.04260357e+03 | -8.23589348e+02 9.52146816e+02 -1.04260357e+03 14 -1.00161497e+03 -1.27007899e+03 4.58223055e+02 | -1.00161497e+03 -1.27007899e+03 4.58223055e+02 15 1.44842965e+03 2.52063806e+03 2.59479667e+03 | 1.44842965e+03 2.52063806e+03 2.59479667e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1089.8366438724227 2^p V(r_1,...,r_N) = 1089.8366438724238 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.68871347e+02 -1.37277995e+03 -5.53973868e+02 | -9.68871347e+02 -1.37277995e+03 -5.53973868e+02 1 1.36595174e+03 1.22680387e+03 -1.16773917e+03 | 1.36595174e+03 1.22680387e+03 -1.16773917e+03 2 1.61375449e+02 -5.55484420e+02 7.53838673e+02 | 1.61375449e+02 -5.55484420e+02 7.53838673e+02 3 -5.58455839e+02 7.01460500e+02 9.67874364e+02 | -5.58455839e+02 7.01460500e+02 9.67874364e+02 4 -9.68871347e+02 -1.37277995e+03 -5.53973868e+02 | -9.68871347e+02 -1.37277995e+03 -5.53973868e+02 5 1.36595174e+03 1.22680387e+03 -1.16773917e+03 | 1.36595174e+03 1.22680387e+03 -1.16773917e+03 6 1.61375449e+02 -5.55484420e+02 7.53838673e+02 | 1.61375449e+02 -5.55484420e+02 7.53838673e+02 7 -5.58455839e+02 7.01460500e+02 9.67874364e+02 | -5.58455839e+02 7.01460500e+02 9.67874364e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 897.3382578895638 2^p V(r_1,...,r_N) = 897.3382578895621 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.13940951e+02 4.23881098e+01 1.46789321e+02 | -2.13940951e+02 4.23881098e+01 1.46789321e+02 1 2.04107395e+02 -7.90527914e+02 6.20824164e+02 | 2.04107395e+02 -7.90527914e+02 6.20824164e+02 2 1.26334355e+02 7.38046336e+02 -6.66519867e+02 | 1.26334355e+02 7.38046336e+02 -6.66519867e+02 3 -1.16500800e+02 1.00934680e+01 -1.01093617e+02 | -1.16500800e+02 1.00934680e+01 -1.01093617e+02 4 -2.13940951e+02 4.23881098e+01 1.46789321e+02 | -2.13940951e+02 4.23881098e+01 1.46789321e+02 5 2.04107395e+02 -7.90527914e+02 6.20824164e+02 | 2.04107395e+02 -7.90527914e+02 6.20824164e+02 6 1.26334355e+02 7.38046336e+02 -6.66519867e+02 | 1.26334355e+02 7.38046336e+02 -6.66519867e+02 7 -1.16500800e+02 1.00934680e+01 -1.01093617e+02 | -1.16500800e+02 1.00934680e+01 -1.01093617e+02 8 -2.13940951e+02 4.23881098e+01 1.46789321e+02 | -2.13940951e+02 4.23881098e+01 1.46789321e+02 9 2.04107395e+02 -7.90527914e+02 6.20824164e+02 | 2.04107395e+02 -7.90527914e+02 6.20824164e+02 10 1.26334355e+02 7.38046336e+02 -6.66519867e+02 | 1.26334355e+02 7.38046336e+02 -6.66519867e+02 11 -1.16500800e+02 1.00934680e+01 -1.01093617e+02 | -1.16500800e+02 1.00934680e+01 -1.01093617e+02 12 -2.13940951e+02 4.23881098e+01 1.46789321e+02 | -2.13940951e+02 4.23881098e+01 1.46789321e+02 13 2.04107395e+02 -7.90527914e+02 6.20824164e+02 | 2.04107395e+02 -7.90527914e+02 6.20824164e+02 14 1.26334355e+02 7.38046336e+02 -6.66519867e+02 | 1.26334355e+02 7.38046336e+02 -6.66519867e+02 15 -1.16500800e+02 1.00934680e+01 -1.01093617e+02 | -1.16500800e+02 1.00934680e+01 -1.01093617e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1862.993186916262 2^p V(r_1,...,r_N) = 1862.9931869162638 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.03728227e+03 1.01054104e+03 -1.89947950e+03 | -1.03728227e+03 1.01054104e+03 -1.89947950e+03 1 5.41558181e+02 1.95829648e+03 -2.46374936e+03 | 5.41558181e+02 1.95829648e+03 -2.46374936e+03 2 1.15501406e+03 -1.76223706e+03 2.72108246e+03 | 1.15501406e+03 -1.76223706e+03 2.72108246e+03 3 -6.59289974e+02 -1.20660046e+03 1.64214641e+03 | -6.59289974e+02 -1.20660046e+03 1.64214641e+03 4 -1.03728227e+03 1.01054104e+03 -1.89947950e+03 | -1.03728227e+03 1.01054104e+03 -1.89947950e+03 5 5.41558181e+02 1.95829648e+03 -2.46374936e+03 | 5.41558181e+02 1.95829648e+03 -2.46374936e+03 6 1.15501406e+03 -1.76223706e+03 2.72108246e+03 | 1.15501406e+03 -1.76223706e+03 2.72108246e+03 7 -6.59289974e+02 -1.20660046e+03 1.64214641e+03 | -6.59289974e+02 -1.20660046e+03 1.64214641e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 850.8216056365335 2^p V(r_1,...,r_N) = 850.8216056365327 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.06653148e+03 -2.72362832e+02 9.88975884e+02 | -1.06653148e+03 -2.72362832e+02 9.88975884e+02 1 7.64255690e+02 1.79536365e+02 7.62902129e+02 | 7.64255690e+02 1.79536365e+02 7.62902129e+02 2 1.24834716e+03 -4.08692239e+02 -1.07068956e+03 | 1.24834716e+03 -4.08692239e+02 -1.07068956e+03 3 -9.46071366e+02 5.01518707e+02 -6.81188447e+02 | -9.46071366e+02 5.01518707e+02 -6.81188447e+02 4 -1.06653148e+03 -2.72362832e+02 9.88975884e+02 | -1.06653148e+03 -2.72362832e+02 9.88975884e+02 5 7.64255690e+02 1.79536365e+02 7.62902129e+02 | 7.64255690e+02 1.79536365e+02 7.62902129e+02 6 1.24834716e+03 -4.08692239e+02 -1.07068956e+03 | 1.24834716e+03 -4.08692239e+02 -1.07068956e+03 7 -9.46071366e+02 5.01518707e+02 -6.81188447e+02 | -9.46071366e+02 5.01518707e+02 -6.81188447e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fl, PBC = TTT (Configuration in file "config-Fl-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7689.741901353393 2^p V(r_1,...,r_N) = 7689.741901353382 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.43018752e+02 -4.25179571e+02 1.91779314e+02 | 7.43018752e+02 -4.25179571e+02 1.91779314e+02 1 3.82926959e+02 3.53060823e+02 3.80614476e+02 | 3.82926959e+02 3.53060823e+02 3.80614476e+02 2 -2.28386127e+03 1.03814535e+03 -4.20301345e+02 | -2.28386127e+03 1.03814535e+03 -4.20301345e+02 3 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 | 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 4 7.43018752e+02 -4.25179571e+02 1.91779314e+02 | 7.43018752e+02 -4.25179571e+02 1.91779314e+02 5 3.82926959e+02 3.53060823e+02 3.80614476e+02 | 3.82926959e+02 3.53060823e+02 3.80614476e+02 6 -2.28386127e+03 1.03814535e+03 -4.20301345e+02 | -2.28386127e+03 1.03814535e+03 -4.20301345e+02 7 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 | 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 8 7.43018752e+02 -4.25179571e+02 1.91779314e+02 | 7.43018752e+02 -4.25179571e+02 1.91779314e+02 9 3.82926959e+02 3.53060823e+02 3.80614476e+02 | 3.82926959e+02 3.53060823e+02 3.80614476e+02 10 -2.28386127e+03 1.03814535e+03 -4.20301345e+02 | -2.28386127e+03 1.03814535e+03 -4.20301345e+02 11 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 | 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 12 7.43018752e+02 -4.25179571e+02 1.91779314e+02 | 7.43018752e+02 -4.25179571e+02 1.91779314e+02 13 3.82926959e+02 3.53060823e+02 3.80614476e+02 | 3.82926959e+02 3.53060823e+02 3.80614476e+02 14 -2.28386127e+03 1.03814535e+03 -4.20301345e+02 | -2.28386127e+03 1.03814535e+03 -4.20301345e+02 15 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 | 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 16 7.43018752e+02 -4.25179571e+02 1.91779314e+02 | 7.43018752e+02 -4.25179571e+02 1.91779314e+02 17 3.82926959e+02 3.53060823e+02 3.80614476e+02 | 3.82926959e+02 3.53060823e+02 3.80614476e+02 18 -2.28386127e+03 1.03814535e+03 -4.20301345e+02 | -2.28386127e+03 1.03814535e+03 -4.20301345e+02 19 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 | 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 20 7.43018752e+02 -4.25179571e+02 1.91779314e+02 | 7.43018752e+02 -4.25179571e+02 1.91779314e+02 21 3.82926959e+02 3.53060823e+02 3.80614476e+02 | 3.82926959e+02 3.53060823e+02 3.80614476e+02 22 -2.28386127e+03 1.03814535e+03 -4.20301345e+02 | -2.28386127e+03 1.03814535e+03 -4.20301345e+02 23 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 | 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 24 7.43018752e+02 -4.25179571e+02 1.91779314e+02 | 7.43018752e+02 -4.25179571e+02 1.91779314e+02 25 3.82926959e+02 3.53060823e+02 3.80614476e+02 | 3.82926959e+02 3.53060823e+02 3.80614476e+02 26 -2.28386127e+03 1.03814535e+03 -4.20301345e+02 | -2.28386127e+03 1.03814535e+03 -4.20301345e+02 27 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 | 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 28 7.43018752e+02 -4.25179571e+02 1.91779314e+02 | 7.43018752e+02 -4.25179571e+02 1.91779314e+02 29 3.82926959e+02 3.53060823e+02 3.80614476e+02 | 3.82926959e+02 3.53060823e+02 3.80614476e+02 30 -2.28386127e+03 1.03814535e+03 -4.20301345e+02 | -2.28386127e+03 1.03814535e+03 -4.20301345e+02 31 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 | 1.15791556e+03 -9.66026605e+02 -1.52092445e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fl, PBC = TTF (Configuration in file "config-Fl-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8041.933080963292 2^p V(r_1,...,r_N) = 8041.933080963304 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.24981384e+03 1.92465671e+03 -1.73607978e+03 | -1.24981384e+03 1.92465671e+03 -1.73607978e+03 1 7.03504927e+03 -1.49773463e+03 -6.58846847e+03 | 7.03504927e+03 -1.49773463e+03 -6.58846847e+03 2 9.54833385e+02 1.38549831e+03 1.49271159e+03 | 9.54833385e+02 1.38549831e+03 1.49271159e+03 3 -6.74006881e+03 -1.81242039e+03 6.83183666e+03 | -6.74006881e+03 -1.81242039e+03 6.83183666e+03 4 -1.24981384e+03 1.92465671e+03 -1.73607978e+03 | -1.24981384e+03 1.92465671e+03 -1.73607978e+03 5 7.03504927e+03 -1.49773463e+03 -6.58846847e+03 | 7.03504927e+03 -1.49773463e+03 -6.58846847e+03 6 9.54833385e+02 1.38549831e+03 1.49271159e+03 | 9.54833385e+02 1.38549831e+03 1.49271159e+03 7 -6.74006881e+03 -1.81242039e+03 6.83183666e+03 | -6.74006881e+03 -1.81242039e+03 6.83183666e+03 8 -1.24981384e+03 1.92465671e+03 -1.73607978e+03 | -1.24981384e+03 1.92465671e+03 -1.73607978e+03 9 7.03504927e+03 -1.49773463e+03 -6.58846847e+03 | 7.03504927e+03 -1.49773463e+03 -6.58846847e+03 10 9.54833385e+02 1.38549831e+03 1.49271159e+03 | 9.54833385e+02 1.38549831e+03 1.49271159e+03 11 -6.74006881e+03 -1.81242039e+03 6.83183666e+03 | -6.74006881e+03 -1.81242039e+03 6.83183666e+03 12 -1.24981384e+03 1.92465671e+03 -1.73607978e+03 | -1.24981384e+03 1.92465671e+03 -1.73607978e+03 13 7.03504927e+03 -1.49773463e+03 -6.58846847e+03 | 7.03504927e+03 -1.49773463e+03 -6.58846847e+03 14 9.54833385e+02 1.38549831e+03 1.49271159e+03 | 9.54833385e+02 1.38549831e+03 1.49271159e+03 15 -6.74006881e+03 -1.81242039e+03 6.83183666e+03 | -6.74006881e+03 -1.81242039e+03 6.83183666e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fl, PBC = TFT (Configuration in file "config-Fl-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 20354.31534584955 2^p V(r_1,...,r_N) = 20354.315345849354 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.49380553e+03 -1.33175368e+04 1.56912451e+04 | -4.49380553e+03 -1.33175368e+04 1.56912451e+04 1 5.19998647e+03 3.27884563e+03 3.68161884e+03 | 5.19998647e+03 3.27884563e+03 3.68161884e+03 2 9.41172441e+03 -8.47991229e+03 -4.46894173e+03 | 9.41172441e+03 -8.47991229e+03 -4.46894173e+03 3 -1.01179053e+04 1.85186035e+04 -1.49039222e+04 | -1.01179053e+04 1.85186035e+04 -1.49039222e+04 4 -4.49380553e+03 -1.33175368e+04 1.56912451e+04 | -4.49380553e+03 -1.33175368e+04 1.56912451e+04 5 5.19998647e+03 3.27884563e+03 3.68161884e+03 | 5.19998647e+03 3.27884563e+03 3.68161884e+03 6 9.41172441e+03 -8.47991229e+03 -4.46894173e+03 | 9.41172441e+03 -8.47991229e+03 -4.46894173e+03 7 -1.01179053e+04 1.85186035e+04 -1.49039222e+04 | -1.01179053e+04 1.85186035e+04 -1.49039222e+04 8 -4.49380553e+03 -1.33175368e+04 1.56912451e+04 | -4.49380553e+03 -1.33175368e+04 1.56912451e+04 9 5.19998647e+03 3.27884563e+03 3.68161884e+03 | 5.19998647e+03 3.27884563e+03 3.68161884e+03 10 9.41172441e+03 -8.47991229e+03 -4.46894173e+03 | 9.41172441e+03 -8.47991229e+03 -4.46894173e+03 11 -1.01179053e+04 1.85186035e+04 -1.49039222e+04 | -1.01179053e+04 1.85186035e+04 -1.49039222e+04 12 -4.49380553e+03 -1.33175368e+04 1.56912451e+04 | -4.49380553e+03 -1.33175368e+04 1.56912451e+04 13 5.19998647e+03 3.27884563e+03 3.68161884e+03 | 5.19998647e+03 3.27884563e+03 3.68161884e+03 14 9.41172441e+03 -8.47991229e+03 -4.46894173e+03 | 9.41172441e+03 -8.47991229e+03 -4.46894173e+03 15 -1.01179053e+04 1.85186035e+04 -1.49039222e+04 | -1.01179053e+04 1.85186035e+04 -1.49039222e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fl, PBC = TFF (Configuration in file "config-Fl-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3420.391510305491 2^p V(r_1,...,r_N) = 3420.3915103054933 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.54937088e+03 -8.36369237e+02 -1.92432575e+03 | 1.54937088e+03 -8.36369237e+02 -1.92432575e+03 1 2.28507942e+03 2.71898634e+03 -6.33806312e+03 | 2.28507942e+03 2.71898634e+03 -6.33806312e+03 2 -6.91364506e+02 -3.07374326e+03 4.73923331e+03 | -6.91364506e+02 -3.07374326e+03 4.73923331e+03 3 -3.14308579e+03 1.19112616e+03 3.52315555e+03 | -3.14308579e+03 1.19112616e+03 3.52315555e+03 4 1.54937088e+03 -8.36369237e+02 -1.92432575e+03 | 1.54937088e+03 -8.36369237e+02 -1.92432575e+03 5 2.28507942e+03 2.71898634e+03 -6.33806312e+03 | 2.28507942e+03 2.71898634e+03 -6.33806312e+03 6 -6.91364506e+02 -3.07374326e+03 4.73923331e+03 | -6.91364506e+02 -3.07374326e+03 4.73923331e+03 7 -3.14308579e+03 1.19112616e+03 3.52315555e+03 | -3.14308579e+03 1.19112616e+03 3.52315555e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fl, PBC = FTT (Configuration in file "config-Fl-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6376.7658390453635 2^p V(r_1,...,r_N) = 6376.765839045383 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.16751915e+03 2.58394461e+03 -1.56135923e+03 | -4.16751915e+03 2.58394461e+03 -1.56135923e+03 1 2.75841011e+03 -4.43823941e+03 -2.97184310e+03 | 2.75841011e+03 -4.43823941e+03 -2.97184310e+03 2 2.51899909e+03 1.97316983e+03 3.32363166e+03 | 2.51899909e+03 1.97316983e+03 3.32363166e+03 3 -1.10989005e+03 -1.18875028e+02 1.20957068e+03 | -1.10989005e+03 -1.18875028e+02 1.20957068e+03 4 -4.16751915e+03 2.58394461e+03 -1.56135923e+03 | -4.16751915e+03 2.58394461e+03 -1.56135923e+03 5 2.75841011e+03 -4.43823941e+03 -2.97184310e+03 | 2.75841011e+03 -4.43823941e+03 -2.97184310e+03 6 2.51899909e+03 1.97316983e+03 3.32363166e+03 | 2.51899909e+03 1.97316983e+03 3.32363166e+03 7 -1.10989005e+03 -1.18875028e+02 1.20957068e+03 | -1.10989005e+03 -1.18875028e+02 1.20957068e+03 8 -4.16751915e+03 2.58394461e+03 -1.56135923e+03 | -4.16751915e+03 2.58394461e+03 -1.56135923e+03 9 2.75841011e+03 -4.43823941e+03 -2.97184310e+03 | 2.75841011e+03 -4.43823941e+03 -2.97184310e+03 10 2.51899909e+03 1.97316983e+03 3.32363166e+03 | 2.51899909e+03 1.97316983e+03 3.32363166e+03 11 -1.10989005e+03 -1.18875028e+02 1.20957068e+03 | -1.10989005e+03 -1.18875028e+02 1.20957068e+03 12 -4.16751915e+03 2.58394461e+03 -1.56135923e+03 | -4.16751915e+03 2.58394461e+03 -1.56135923e+03 13 2.75841011e+03 -4.43823941e+03 -2.97184310e+03 | 2.75841011e+03 -4.43823941e+03 -2.97184310e+03 14 2.51899909e+03 1.97316983e+03 3.32363166e+03 | 2.51899909e+03 1.97316983e+03 3.32363166e+03 15 -1.10989005e+03 -1.18875028e+02 1.20957068e+03 | -1.10989005e+03 -1.18875028e+02 1.20957068e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fl, PBC = FTF (Configuration in file "config-Fl-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1368.820773388562 2^p V(r_1,...,r_N) = 1368.8207733885606 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.51456897e+03 -1.09419311e+03 -1.67626666e+03 | -1.51456897e+03 -1.09419311e+03 -1.67626666e+03 1 7.53067159e+02 1.12579297e+03 -9.24617699e+02 | 7.53067159e+02 1.12579297e+03 -9.24617699e+02 2 1.16506880e+03 -9.43896971e+02 1.53555041e+03 | 1.16506880e+03 -9.43896971e+02 1.53555041e+03 3 -4.03566995e+02 9.12297109e+02 1.06533395e+03 | -4.03566995e+02 9.12297109e+02 1.06533395e+03 4 -1.51456897e+03 -1.09419311e+03 -1.67626666e+03 | -1.51456897e+03 -1.09419311e+03 -1.67626666e+03 5 7.53067159e+02 1.12579297e+03 -9.24617699e+02 | 7.53067159e+02 1.12579297e+03 -9.24617699e+02 6 1.16506880e+03 -9.43896971e+02 1.53555041e+03 | 1.16506880e+03 -9.43896971e+02 1.53555041e+03 7 -4.03566995e+02 9.12297109e+02 1.06533395e+03 | -4.03566995e+02 9.12297109e+02 1.06533395e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fl, PBC = FFT (Configuration in file "config-Fl-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1712.8962637968202 2^p V(r_1,...,r_N) = 1712.8962637968207 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.83506108e+03 -6.46944735e+02 1.57368549e+03 | -1.83506108e+03 -6.46944735e+02 1.57368549e+03 1 7.67495776e+02 1.00864244e+03 8.03071760e+02 | 7.67495776e+02 1.00864244e+03 8.03071760e+02 2 2.34835923e+03 -1.80363771e+03 -1.96072465e+03 | 2.34835923e+03 -1.80363771e+03 -1.96072465e+03 3 -1.28079392e+03 1.44194001e+03 -4.16032605e+02 | -1.28079392e+03 1.44194001e+03 -4.16032605e+02 4 -1.83506108e+03 -6.46944735e+02 1.57368549e+03 | -1.83506108e+03 -6.46944735e+02 1.57368549e+03 5 7.67495776e+02 1.00864244e+03 8.03071760e+02 | 7.67495776e+02 1.00864244e+03 8.03071760e+02 6 2.34835923e+03 -1.80363771e+03 -1.96072465e+03 | 2.34835923e+03 -1.80363771e+03 -1.96072465e+03 7 -1.28079392e+03 1.44194001e+03 -4.16032605e+02 | -1.28079392e+03 1.44194001e+03 -4.16032605e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fm, PBC = TTT (Configuration in file "config-Fm-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 47858.63509300314 2^p V(r_1,...,r_N) = 47858.635093002886 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.94786377e+03 7.47479554e+03 5.75834218e+03 | -3.94786377e+03 7.47479554e+03 5.75834218e+03 1 1.54632063e+03 -7.81282927e+03 3.87932900e+03 | 1.54632063e+03 -7.81282927e+03 3.87932900e+03 2 5.74497686e+03 8.34504597e+03 -6.92731427e+03 | 5.74497686e+03 8.34504597e+03 -6.92731427e+03 3 -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 | -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 4 -3.94786377e+03 7.47479554e+03 5.75834218e+03 | -3.94786377e+03 7.47479554e+03 5.75834218e+03 5 1.54632063e+03 -7.81282927e+03 3.87932900e+03 | 1.54632063e+03 -7.81282927e+03 3.87932900e+03 6 5.74497686e+03 8.34504597e+03 -6.92731427e+03 | 5.74497686e+03 8.34504597e+03 -6.92731427e+03 7 -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 | -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 8 -3.94786377e+03 7.47479554e+03 5.75834218e+03 | -3.94786377e+03 7.47479554e+03 5.75834218e+03 9 1.54632063e+03 -7.81282927e+03 3.87932900e+03 | 1.54632063e+03 -7.81282927e+03 3.87932900e+03 10 5.74497686e+03 8.34504597e+03 -6.92731427e+03 | 5.74497686e+03 8.34504597e+03 -6.92731427e+03 11 -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 | -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 12 -3.94786377e+03 7.47479554e+03 5.75834218e+03 | -3.94786377e+03 7.47479554e+03 5.75834218e+03 13 1.54632063e+03 -7.81282927e+03 3.87932900e+03 | 1.54632063e+03 -7.81282927e+03 3.87932900e+03 14 5.74497686e+03 8.34504597e+03 -6.92731427e+03 | 5.74497686e+03 8.34504597e+03 -6.92731427e+03 15 -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 | -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 16 -3.94786377e+03 7.47479554e+03 5.75834218e+03 | -3.94786377e+03 7.47479554e+03 5.75834218e+03 17 1.54632063e+03 -7.81282927e+03 3.87932900e+03 | 1.54632063e+03 -7.81282927e+03 3.87932900e+03 18 5.74497686e+03 8.34504597e+03 -6.92731427e+03 | 5.74497686e+03 8.34504597e+03 -6.92731427e+03 19 -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 | -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 20 -3.94786377e+03 7.47479554e+03 5.75834218e+03 | -3.94786377e+03 7.47479554e+03 5.75834218e+03 21 1.54632063e+03 -7.81282927e+03 3.87932900e+03 | 1.54632063e+03 -7.81282927e+03 3.87932900e+03 22 5.74497686e+03 8.34504597e+03 -6.92731427e+03 | 5.74497686e+03 8.34504597e+03 -6.92731427e+03 23 -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 | -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 24 -3.94786377e+03 7.47479554e+03 5.75834218e+03 | -3.94786377e+03 7.47479554e+03 5.75834218e+03 25 1.54632063e+03 -7.81282927e+03 3.87932900e+03 | 1.54632063e+03 -7.81282927e+03 3.87932900e+03 26 5.74497686e+03 8.34504597e+03 -6.92731427e+03 | 5.74497686e+03 8.34504597e+03 -6.92731427e+03 27 -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 | -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 28 -3.94786377e+03 7.47479554e+03 5.75834218e+03 | -3.94786377e+03 7.47479554e+03 5.75834218e+03 29 1.54632063e+03 -7.81282927e+03 3.87932900e+03 | 1.54632063e+03 -7.81282927e+03 3.87932900e+03 30 5.74497686e+03 8.34504597e+03 -6.92731427e+03 | 5.74497686e+03 8.34504597e+03 -6.92731427e+03 31 -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 | -3.34343371e+03 -8.00701223e+03 -2.71035690e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fm, PBC = TTF (Configuration in file "config-Fm-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 18705.785946035903 2^p V(r_1,...,r_N) = 18705.78594603583 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.54844801e+03 -3.84580411e+03 -4.66514237e+03 | 2.54844801e+03 -3.84580411e+03 -4.66514237e+03 1 -1.52161468e+03 6.39390438e+03 -6.16438120e+03 | -1.52161468e+03 6.39390438e+03 -6.16438120e+03 2 2.90068895e+03 -9.68292935e+03 6.02770902e+03 | 2.90068895e+03 -9.68292935e+03 6.02770902e+03 3 -3.92752228e+03 7.13482908e+03 4.80181455e+03 | -3.92752228e+03 7.13482908e+03 4.80181455e+03 4 2.54844801e+03 -3.84580411e+03 -4.66514237e+03 | 2.54844801e+03 -3.84580411e+03 -4.66514237e+03 5 -1.52161468e+03 6.39390438e+03 -6.16438120e+03 | -1.52161468e+03 6.39390438e+03 -6.16438120e+03 6 2.90068895e+03 -9.68292935e+03 6.02770902e+03 | 2.90068895e+03 -9.68292935e+03 6.02770902e+03 7 -3.92752228e+03 7.13482908e+03 4.80181455e+03 | -3.92752228e+03 7.13482908e+03 4.80181455e+03 8 2.54844801e+03 -3.84580411e+03 -4.66514237e+03 | 2.54844801e+03 -3.84580411e+03 -4.66514237e+03 9 -1.52161468e+03 6.39390438e+03 -6.16438120e+03 | -1.52161468e+03 6.39390438e+03 -6.16438120e+03 10 2.90068895e+03 -9.68292935e+03 6.02770902e+03 | 2.90068895e+03 -9.68292935e+03 6.02770902e+03 11 -3.92752228e+03 7.13482908e+03 4.80181455e+03 | -3.92752228e+03 7.13482908e+03 4.80181455e+03 12 2.54844801e+03 -3.84580411e+03 -4.66514237e+03 | 2.54844801e+03 -3.84580411e+03 -4.66514237e+03 13 -1.52161468e+03 6.39390438e+03 -6.16438120e+03 | -1.52161468e+03 6.39390438e+03 -6.16438120e+03 14 2.90068895e+03 -9.68292935e+03 6.02770902e+03 | 2.90068895e+03 -9.68292935e+03 6.02770902e+03 15 -3.92752228e+03 7.13482908e+03 4.80181455e+03 | -3.92752228e+03 7.13482908e+03 4.80181455e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fm, PBC = TFT (Configuration in file "config-Fm-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 17449.788036345217 2^p V(r_1,...,r_N) = 17449.788036345213 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.57623370e+03 -4.14648487e+03 -4.41227375e+03 | -4.57623370e+03 -4.14648487e+03 -4.41227375e+03 1 9.08687181e+02 3.99291244e+03 -1.16813450e+03 | 9.08687181e+02 3.99291244e+03 -1.16813450e+03 2 8.89469131e+03 -7.97923909e+03 4.31195396e+03 | 8.89469131e+03 -7.97923909e+03 4.31195396e+03 3 -5.22714480e+03 8.13281152e+03 1.26845429e+03 | -5.22714480e+03 8.13281152e+03 1.26845429e+03 4 -4.57623370e+03 -4.14648487e+03 -4.41227375e+03 | -4.57623370e+03 -4.14648487e+03 -4.41227375e+03 5 9.08687181e+02 3.99291244e+03 -1.16813450e+03 | 9.08687181e+02 3.99291244e+03 -1.16813450e+03 6 8.89469131e+03 -7.97923909e+03 4.31195396e+03 | 8.89469131e+03 -7.97923909e+03 4.31195396e+03 7 -5.22714480e+03 8.13281152e+03 1.26845429e+03 | -5.22714480e+03 8.13281152e+03 1.26845429e+03 8 -4.57623370e+03 -4.14648487e+03 -4.41227375e+03 | -4.57623370e+03 -4.14648487e+03 -4.41227375e+03 9 9.08687181e+02 3.99291244e+03 -1.16813450e+03 | 9.08687181e+02 3.99291244e+03 -1.16813450e+03 10 8.89469131e+03 -7.97923909e+03 4.31195396e+03 | 8.89469131e+03 -7.97923909e+03 4.31195396e+03 11 -5.22714480e+03 8.13281152e+03 1.26845429e+03 | -5.22714480e+03 8.13281152e+03 1.26845429e+03 12 -4.57623370e+03 -4.14648487e+03 -4.41227375e+03 | -4.57623370e+03 -4.14648487e+03 -4.41227375e+03 13 9.08687181e+02 3.99291244e+03 -1.16813450e+03 | 9.08687181e+02 3.99291244e+03 -1.16813450e+03 14 8.89469131e+03 -7.97923909e+03 4.31195396e+03 | 8.89469131e+03 -7.97923909e+03 4.31195396e+03 15 -5.22714480e+03 8.13281152e+03 1.26845429e+03 | -5.22714480e+03 8.13281152e+03 1.26845429e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fm, PBC = TFF (Configuration in file "config-Fm-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 29840.17662337576 2^p V(r_1,...,r_N) = 29840.176623375773 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.35712606e+03 -9.13883993e+03 -1.09648486e+04 | -8.35712606e+03 -9.13883993e+03 -1.09648486e+04 1 6.80049608e+04 1.36008376e+04 -5.94735087e+04 | 6.80049608e+04 1.36008376e+04 -5.94735087e+04 2 6.68836468e+03 -4.74271770e+03 8.14165177e+03 | 6.68836468e+03 -4.74271770e+03 8.14165177e+03 3 -6.63361994e+04 2.80720007e+02 6.22967055e+04 | -6.63361994e+04 2.80720007e+02 6.22967055e+04 4 -8.35712606e+03 -9.13883993e+03 -1.09648486e+04 | -8.35712606e+03 -9.13883993e+03 -1.09648486e+04 5 6.80049608e+04 1.36008376e+04 -5.94735087e+04 | 6.80049608e+04 1.36008376e+04 -5.94735087e+04 6 6.68836468e+03 -4.74271770e+03 8.14165177e+03 | 6.68836468e+03 -4.74271770e+03 8.14165177e+03 7 -6.63361994e+04 2.80720007e+02 6.22967055e+04 | -6.63361994e+04 2.80720007e+02 6.22967055e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fm, PBC = FTT (Configuration in file "config-Fm-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 17960.160950607158 2^p V(r_1,...,r_N) = 17960.16095060705 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.70291912e+03 4.88751529e+03 -2.18841042e+01 | -6.70291912e+03 4.88751529e+03 -2.18841042e+01 1 8.85397196e+03 -8.34951300e+03 6.12069242e+03 | 8.85397196e+03 -8.34951300e+03 6.12069242e+03 2 3.27852182e+03 4.56010431e+03 -4.57994717e+03 | 3.27852182e+03 4.56010431e+03 -4.57994717e+03 3 -5.42957467e+03 -1.09810660e+03 -1.51886115e+03 | -5.42957467e+03 -1.09810660e+03 -1.51886115e+03 4 -6.70291912e+03 4.88751529e+03 -2.18841042e+01 | -6.70291912e+03 4.88751529e+03 -2.18841042e+01 5 8.85397196e+03 -8.34951300e+03 6.12069242e+03 | 8.85397196e+03 -8.34951300e+03 6.12069242e+03 6 3.27852182e+03 4.56010431e+03 -4.57994717e+03 | 3.27852182e+03 4.56010431e+03 -4.57994717e+03 7 -5.42957467e+03 -1.09810660e+03 -1.51886115e+03 | -5.42957467e+03 -1.09810660e+03 -1.51886115e+03 8 -6.70291912e+03 4.88751529e+03 -2.18841042e+01 | -6.70291912e+03 4.88751529e+03 -2.18841042e+01 9 8.85397196e+03 -8.34951300e+03 6.12069242e+03 | 8.85397196e+03 -8.34951300e+03 6.12069242e+03 10 3.27852182e+03 4.56010431e+03 -4.57994717e+03 | 3.27852182e+03 4.56010431e+03 -4.57994717e+03 11 -5.42957467e+03 -1.09810660e+03 -1.51886115e+03 | -5.42957467e+03 -1.09810660e+03 -1.51886115e+03 12 -6.70291912e+03 4.88751529e+03 -2.18841042e+01 | -6.70291912e+03 4.88751529e+03 -2.18841042e+01 13 8.85397196e+03 -8.34951300e+03 6.12069242e+03 | 8.85397196e+03 -8.34951300e+03 6.12069242e+03 14 3.27852182e+03 4.56010431e+03 -4.57994717e+03 | 3.27852182e+03 4.56010431e+03 -4.57994717e+03 15 -5.42957467e+03 -1.09810660e+03 -1.51886115e+03 | -5.42957467e+03 -1.09810660e+03 -1.51886115e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fm, PBC = FTF (Configuration in file "config-Fm-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12990.884688248492 2^p V(r_1,...,r_N) = 12990.88468824849 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.98460398e+03 5.30740014e+03 -1.52485082e+04 | -9.98460398e+03 5.30740014e+03 -1.52485082e+04 1 5.48822893e+03 -2.16796494e+03 -6.75916870e+03 | 5.48822893e+03 -2.16796494e+03 -6.75916870e+03 2 1.21548762e+04 4.40687684e+03 1.05736448e+04 | 1.21548762e+04 4.40687684e+03 1.05736448e+04 3 -7.65850116e+03 -7.54631204e+03 1.14340321e+04 | -7.65850116e+03 -7.54631204e+03 1.14340321e+04 4 -9.98460398e+03 5.30740014e+03 -1.52485082e+04 | -9.98460398e+03 5.30740014e+03 -1.52485082e+04 5 5.48822893e+03 -2.16796494e+03 -6.75916870e+03 | 5.48822893e+03 -2.16796494e+03 -6.75916870e+03 6 1.21548762e+04 4.40687684e+03 1.05736448e+04 | 1.21548762e+04 4.40687684e+03 1.05736448e+04 7 -7.65850116e+03 -7.54631204e+03 1.14340321e+04 | -7.65850116e+03 -7.54631204e+03 1.14340321e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fm, PBC = FFT (Configuration in file "config-Fm-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 20522.277082799905 2^p V(r_1,...,r_N) = 20522.277082799887 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.07446005e+04 -3.94398396e+04 -3.48824887e+04 | -1.07446005e+04 -3.94398396e+04 -3.48824887e+04 1 8.27024279e+03 6.34795242e+03 -7.87845190e+03 | 8.27024279e+03 6.34795242e+03 -7.87845190e+03 2 5.86504247e+03 -7.03176599e+03 4.51169484e+03 | 5.86504247e+03 -7.03176599e+03 4.51169484e+03 3 -3.39068471e+03 4.01236531e+04 3.82492458e+04 | -3.39068471e+03 4.01236531e+04 3.82492458e+04 4 -1.07446005e+04 -3.94398396e+04 -3.48824887e+04 | -1.07446005e+04 -3.94398396e+04 -3.48824887e+04 5 8.27024279e+03 6.34795242e+03 -7.87845190e+03 | 8.27024279e+03 6.34795242e+03 -7.87845190e+03 6 5.86504247e+03 -7.03176599e+03 4.51169484e+03 | 5.86504247e+03 -7.03176599e+03 4.51169484e+03 7 -3.39068471e+03 4.01236531e+04 3.82492458e+04 | -3.39068471e+03 4.01236531e+04 3.82492458e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fr, PBC = TTT (Configuration in file "config-Fr-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7746704.412959171 2^p V(r_1,...,r_N) = 7746704.412958574 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.57223720e+05 -6.78048235e+05 1.28173793e+06 | 9.57223720e+05 -6.78048235e+05 1.28173793e+06 1 -7.64739789e+05 3.24077410e+05 4.12157233e+05 | -7.64739789e+05 3.24077410e+05 4.12157233e+05 2 -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 | -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 3 1.30916984e+06 3.98696835e+05 -8.68145450e+05 | 1.30916984e+06 3.98696835e+05 -8.68145450e+05 4 9.57223720e+05 -6.78048235e+05 1.28173793e+06 | 9.57223720e+05 -6.78048235e+05 1.28173793e+06 5 -7.64739789e+05 3.24077410e+05 4.12157233e+05 | -7.64739789e+05 3.24077410e+05 4.12157233e+05 6 -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 | -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 7 1.30916984e+06 3.98696835e+05 -8.68145450e+05 | 1.30916984e+06 3.98696835e+05 -8.68145450e+05 8 9.57223720e+05 -6.78048235e+05 1.28173793e+06 | 9.57223720e+05 -6.78048235e+05 1.28173793e+06 9 -7.64739789e+05 3.24077410e+05 4.12157233e+05 | -7.64739789e+05 3.24077410e+05 4.12157233e+05 10 -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 | -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 11 1.30916984e+06 3.98696835e+05 -8.68145450e+05 | 1.30916984e+06 3.98696835e+05 -8.68145450e+05 12 9.57223720e+05 -6.78048235e+05 1.28173793e+06 | 9.57223720e+05 -6.78048235e+05 1.28173793e+06 13 -7.64739789e+05 3.24077410e+05 4.12157233e+05 | -7.64739789e+05 3.24077410e+05 4.12157233e+05 14 -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 | -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 15 1.30916984e+06 3.98696835e+05 -8.68145450e+05 | 1.30916984e+06 3.98696835e+05 -8.68145450e+05 16 9.57223720e+05 -6.78048235e+05 1.28173793e+06 | 9.57223720e+05 -6.78048235e+05 1.28173793e+06 17 -7.64739789e+05 3.24077410e+05 4.12157233e+05 | -7.64739789e+05 3.24077410e+05 4.12157233e+05 18 -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 | -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 19 1.30916984e+06 3.98696835e+05 -8.68145450e+05 | 1.30916984e+06 3.98696835e+05 -8.68145450e+05 20 9.57223720e+05 -6.78048235e+05 1.28173793e+06 | 9.57223720e+05 -6.78048235e+05 1.28173793e+06 21 -7.64739789e+05 3.24077410e+05 4.12157233e+05 | -7.64739789e+05 3.24077410e+05 4.12157233e+05 22 -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 | -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 23 1.30916984e+06 3.98696835e+05 -8.68145450e+05 | 1.30916984e+06 3.98696835e+05 -8.68145450e+05 24 9.57223720e+05 -6.78048235e+05 1.28173793e+06 | 9.57223720e+05 -6.78048235e+05 1.28173793e+06 25 -7.64739789e+05 3.24077410e+05 4.12157233e+05 | -7.64739789e+05 3.24077410e+05 4.12157233e+05 26 -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 | -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 27 1.30916984e+06 3.98696835e+05 -8.68145450e+05 | 1.30916984e+06 3.98696835e+05 -8.68145450e+05 28 9.57223720e+05 -6.78048235e+05 1.28173793e+06 | 9.57223720e+05 -6.78048235e+05 1.28173793e+06 29 -7.64739789e+05 3.24077410e+05 4.12157233e+05 | -7.64739789e+05 3.24077410e+05 4.12157233e+05 30 -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 | -1.50165377e+06 -4.47260096e+04 -8.25749710e+05 31 1.30916984e+06 3.98696835e+05 -8.68145450e+05 | 1.30916984e+06 3.98696835e+05 -8.68145450e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fr, PBC = TTF (Configuration in file "config-Fr-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1989257.9008143463 2^p V(r_1,...,r_N) = 1989257.900814345 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.27419298e+05 8.75614321e+05 -5.20312048e+05 | -7.27419298e+05 8.75614321e+05 -5.20312048e+05 1 7.35738276e+05 -6.67232506e+05 -3.90041131e+05 | 7.35738276e+05 -6.67232506e+05 -3.90041131e+05 2 2.37859542e+05 3.37374798e+05 3.87955187e+05 | 2.37859542e+05 3.37374798e+05 3.87955187e+05 3 -2.46178520e+05 -5.45756614e+05 5.22397991e+05 | -2.46178520e+05 -5.45756614e+05 5.22397991e+05 4 -7.27419298e+05 8.75614321e+05 -5.20312048e+05 | -7.27419298e+05 8.75614321e+05 -5.20312048e+05 5 7.35738276e+05 -6.67232506e+05 -3.90041131e+05 | 7.35738276e+05 -6.67232506e+05 -3.90041131e+05 6 2.37859542e+05 3.37374798e+05 3.87955187e+05 | 2.37859542e+05 3.37374798e+05 3.87955187e+05 7 -2.46178520e+05 -5.45756614e+05 5.22397991e+05 | -2.46178520e+05 -5.45756614e+05 5.22397991e+05 8 -7.27419298e+05 8.75614321e+05 -5.20312048e+05 | -7.27419298e+05 8.75614321e+05 -5.20312048e+05 9 7.35738276e+05 -6.67232506e+05 -3.90041131e+05 | 7.35738276e+05 -6.67232506e+05 -3.90041131e+05 10 2.37859542e+05 3.37374798e+05 3.87955187e+05 | 2.37859542e+05 3.37374798e+05 3.87955187e+05 11 -2.46178520e+05 -5.45756614e+05 5.22397991e+05 | -2.46178520e+05 -5.45756614e+05 5.22397991e+05 12 -7.27419298e+05 8.75614321e+05 -5.20312048e+05 | -7.27419298e+05 8.75614321e+05 -5.20312048e+05 13 7.35738276e+05 -6.67232506e+05 -3.90041131e+05 | 7.35738276e+05 -6.67232506e+05 -3.90041131e+05 14 2.37859542e+05 3.37374798e+05 3.87955187e+05 | 2.37859542e+05 3.37374798e+05 3.87955187e+05 15 -2.46178520e+05 -5.45756614e+05 5.22397991e+05 | -2.46178520e+05 -5.45756614e+05 5.22397991e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fr, PBC = TFT (Configuration in file "config-Fr-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4927620.4130420275 2^p V(r_1,...,r_N) = 4927620.413042001 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.76116356e+06 1.37997567e+05 4.16567915e+06 | -3.76116356e+06 1.37997567e+05 4.16567915e+06 1 -4.84055354e+05 9.02931326e+05 9.13494855e+05 | -4.84055354e+05 9.02931326e+05 9.13494855e+05 2 3.65038952e+06 -1.41217843e+06 -4.52721240e+06 | 3.65038952e+06 -1.41217843e+06 -4.52721240e+06 3 5.94829398e+05 3.71249536e+05 -5.51961603e+05 | 5.94829398e+05 3.71249536e+05 -5.51961603e+05 4 -3.76116356e+06 1.37997567e+05 4.16567915e+06 | -3.76116356e+06 1.37997567e+05 4.16567915e+06 5 -4.84055354e+05 9.02931326e+05 9.13494855e+05 | -4.84055354e+05 9.02931326e+05 9.13494855e+05 6 3.65038952e+06 -1.41217843e+06 -4.52721240e+06 | 3.65038952e+06 -1.41217843e+06 -4.52721240e+06 7 5.94829398e+05 3.71249536e+05 -5.51961603e+05 | 5.94829398e+05 3.71249536e+05 -5.51961603e+05 8 -3.76116356e+06 1.37997567e+05 4.16567915e+06 | -3.76116356e+06 1.37997567e+05 4.16567915e+06 9 -4.84055354e+05 9.02931326e+05 9.13494855e+05 | -4.84055354e+05 9.02931326e+05 9.13494855e+05 10 3.65038952e+06 -1.41217843e+06 -4.52721240e+06 | 3.65038952e+06 -1.41217843e+06 -4.52721240e+06 11 5.94829398e+05 3.71249536e+05 -5.51961603e+05 | 5.94829398e+05 3.71249536e+05 -5.51961603e+05 12 -3.76116356e+06 1.37997567e+05 4.16567915e+06 | -3.76116356e+06 1.37997567e+05 4.16567915e+06 13 -4.84055354e+05 9.02931326e+05 9.13494855e+05 | -4.84055354e+05 9.02931326e+05 9.13494855e+05 14 3.65038952e+06 -1.41217843e+06 -4.52721240e+06 | 3.65038952e+06 -1.41217843e+06 -4.52721240e+06 15 5.94829398e+05 3.71249536e+05 -5.51961603e+05 | 5.94829398e+05 3.71249536e+05 -5.51961603e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fr, PBC = TFF (Configuration in file "config-Fr-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 644058.769032959 2^p V(r_1,...,r_N) = 644058.7690329608 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.31549890e+05 -2.94718139e+05 -6.52372870e+05 | 2.31549890e+05 -2.94718139e+05 -6.52372870e+05 1 9.36047252e+04 4.13814694e+05 -2.27386670e+05 | 9.36047252e+04 4.13814694e+05 -2.27386670e+05 2 -3.93321484e+05 -3.87129907e+05 6.63469457e+05 | -3.93321484e+05 -3.87129907e+05 6.63469457e+05 3 6.81668694e+04 2.68033353e+05 2.16290083e+05 | 6.81668694e+04 2.68033353e+05 2.16290083e+05 4 2.31549890e+05 -2.94718139e+05 -6.52372870e+05 | 2.31549890e+05 -2.94718139e+05 -6.52372870e+05 5 9.36047252e+04 4.13814694e+05 -2.27386670e+05 | 9.36047252e+04 4.13814694e+05 -2.27386670e+05 6 -3.93321484e+05 -3.87129907e+05 6.63469457e+05 | -3.93321484e+05 -3.87129907e+05 6.63469457e+05 7 6.81668694e+04 2.68033353e+05 2.16290083e+05 | 6.81668694e+04 2.68033353e+05 2.16290083e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fr, PBC = FTT (Configuration in file "config-Fr-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8024359.042176151 2^p V(r_1,...,r_N) = 8024359.0421761125 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.87286332e+06 2.65986823e+06 6.86424618e+05 | -2.87286332e+06 2.65986823e+06 6.86424618e+05 1 3.43681738e+06 -6.40211228e+06 5.52816993e+06 | 3.43681738e+06 -6.40211228e+06 5.52816993e+06 2 1.73776373e+06 4.97256726e+06 -4.78831442e+06 | 1.73776373e+06 4.97256726e+06 -4.78831442e+06 3 -2.30171779e+06 -1.23032321e+06 -1.42628013e+06 | -2.30171779e+06 -1.23032321e+06 -1.42628013e+06 4 -2.87286332e+06 2.65986823e+06 6.86424618e+05 | -2.87286332e+06 2.65986823e+06 6.86424618e+05 5 3.43681738e+06 -6.40211228e+06 5.52816993e+06 | 3.43681738e+06 -6.40211228e+06 5.52816993e+06 6 1.73776373e+06 4.97256726e+06 -4.78831442e+06 | 1.73776373e+06 4.97256726e+06 -4.78831442e+06 7 -2.30171779e+06 -1.23032321e+06 -1.42628013e+06 | -2.30171779e+06 -1.23032321e+06 -1.42628013e+06 8 -2.87286332e+06 2.65986823e+06 6.86424618e+05 | -2.87286332e+06 2.65986823e+06 6.86424618e+05 9 3.43681738e+06 -6.40211228e+06 5.52816993e+06 | 3.43681738e+06 -6.40211228e+06 5.52816993e+06 10 1.73776373e+06 4.97256726e+06 -4.78831442e+06 | 1.73776373e+06 4.97256726e+06 -4.78831442e+06 11 -2.30171779e+06 -1.23032321e+06 -1.42628013e+06 | -2.30171779e+06 -1.23032321e+06 -1.42628013e+06 12 -2.87286332e+06 2.65986823e+06 6.86424618e+05 | -2.87286332e+06 2.65986823e+06 6.86424618e+05 13 3.43681738e+06 -6.40211228e+06 5.52816993e+06 | 3.43681738e+06 -6.40211228e+06 5.52816993e+06 14 1.73776373e+06 4.97256726e+06 -4.78831442e+06 | 1.73776373e+06 4.97256726e+06 -4.78831442e+06 15 -2.30171779e+06 -1.23032321e+06 -1.42628013e+06 | -2.30171779e+06 -1.23032321e+06 -1.42628013e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fr, PBC = FTF (Configuration in file "config-Fr-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2143558.83344816 2^p V(r_1,...,r_N) = 2143558.833448159 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.07772137e+06 2.30994682e+06 -1.31795382e+06 | -3.07772137e+06 2.30994682e+06 -1.31795382e+06 1 2.29557775e+06 -2.57338939e+06 -6.98386473e+05 | 2.29557775e+06 -2.57338939e+06 -6.98386473e+05 2 2.08583600e+06 1.47166365e+06 1.26104364e+06 | 2.08583600e+06 1.47166365e+06 1.26104364e+06 3 -1.30369237e+06 -1.20822108e+06 7.55296650e+05 | -1.30369237e+06 -1.20822108e+06 7.55296650e+05 4 -3.07772137e+06 2.30994682e+06 -1.31795382e+06 | -3.07772137e+06 2.30994682e+06 -1.31795382e+06 5 2.29557775e+06 -2.57338939e+06 -6.98386473e+05 | 2.29557775e+06 -2.57338939e+06 -6.98386473e+05 6 2.08583600e+06 1.47166365e+06 1.26104364e+06 | 2.08583600e+06 1.47166365e+06 1.26104364e+06 7 -1.30369237e+06 -1.20822108e+06 7.55296650e+05 | -1.30369237e+06 -1.20822108e+06 7.55296650e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fr, PBC = FFT (Configuration in file "config-Fr-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2246282.297494362 2^p V(r_1,...,r_N) = 2246282.297494356 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.99771432e+06 -9.62459232e+05 1.92615986e+06 | -1.99771432e+06 -9.62459232e+05 1.92615986e+06 1 5.73372008e+05 9.52814309e+05 8.61628687e+05 | 5.73372008e+05 9.52814309e+05 8.61628687e+05 2 3.74426762e+06 -2.44799945e+06 -1.39786698e+06 | 3.74426762e+06 -2.44799945e+06 -1.39786698e+06 3 -2.31992531e+06 2.45764437e+06 -1.38992156e+06 | -2.31992531e+06 2.45764437e+06 -1.38992156e+06 4 -1.99771432e+06 -9.62459232e+05 1.92615986e+06 | -1.99771432e+06 -9.62459232e+05 1.92615986e+06 5 5.73372008e+05 9.52814309e+05 8.61628687e+05 | 5.73372008e+05 9.52814309e+05 8.61628687e+05 6 3.74426762e+06 -2.44799945e+06 -1.39786698e+06 | 3.74426762e+06 -2.44799945e+06 -1.39786698e+06 7 -2.31992531e+06 2.45764437e+06 -1.38992156e+06 | -2.31992531e+06 2.45764437e+06 -1.38992156e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TTT (Configuration in file "config-Ga-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1018.7687722828582 2^p V(r_1,...,r_N) = 1018.7687722829 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.80118444e+01 -2.70842276e+02 2.52144822e+02 | -2.80118444e+01 -2.70842276e+02 2.52144822e+02 1 1.81226830e+02 -7.51222238e+00 2.99840689e+02 | 1.81226830e+02 -7.51222238e+00 2.99840689e+02 2 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 | 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 3 -2.75891084e+02 3.74950560e+02 -4.17066784e+02 | -2.75891084e+02 3.74950560e+02 -4.17066784e+02 4 -2.80118444e+01 -2.70842276e+02 2.52144822e+02 | -2.80118444e+01 -2.70842276e+02 2.52144822e+02 5 1.81226830e+02 -7.51222238e+00 2.99840689e+02 | 1.81226830e+02 -7.51222238e+00 2.99840689e+02 6 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 | 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 7 -2.75891084e+02 3.74950560e+02 -4.17066784e+02 | -2.75891084e+02 3.74950560e+02 -4.17066784e+02 8 -2.80118444e+01 -2.70842276e+02 2.52144822e+02 | -2.80118444e+01 -2.70842276e+02 2.52144822e+02 9 1.81226830e+02 -7.51222238e+00 2.99840689e+02 | 1.81226830e+02 -7.51222238e+00 2.99840689e+02 10 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 | 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 11 -2.75891084e+02 3.74950560e+02 -4.17066784e+02 | -2.75891084e+02 3.74950560e+02 -4.17066784e+02 12 -2.80118444e+01 -2.70842276e+02 2.52144822e+02 | -2.80118444e+01 -2.70842276e+02 2.52144822e+02 13 1.81226830e+02 -7.51222238e+00 2.99840689e+02 | 1.81226830e+02 -7.51222238e+00 2.99840689e+02 14 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 | 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 15 -2.75891084e+02 3.74950560e+02 -4.17066784e+02 | -2.75891084e+02 3.74950560e+02 -4.17066784e+02 16 -2.80118444e+01 -2.70842276e+02 2.52144822e+02 | -2.80118444e+01 -2.70842276e+02 2.52144822e+02 17 1.81226830e+02 -7.51222238e+00 2.99840689e+02 | 1.81226830e+02 -7.51222238e+00 2.99840689e+02 18 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 | 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 19 -2.75891084e+02 3.74950560e+02 -4.17066784e+02 | -2.75891084e+02 3.74950560e+02 -4.17066784e+02 20 -2.80118444e+01 -2.70842276e+02 2.52144822e+02 | -2.80118444e+01 -2.70842276e+02 2.52144822e+02 21 1.81226830e+02 -7.51222238e+00 2.99840689e+02 | 1.81226830e+02 -7.51222238e+00 2.99840689e+02 22 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 | 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 23 -2.75891084e+02 3.74950560e+02 -4.17066784e+02 | -2.75891084e+02 3.74950560e+02 -4.17066784e+02 24 -2.80118444e+01 -2.70842276e+02 2.52144822e+02 | -2.80118444e+01 -2.70842276e+02 2.52144822e+02 25 1.81226830e+02 -7.51222238e+00 2.99840689e+02 | 1.81226830e+02 -7.51222238e+00 2.99840689e+02 26 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 | 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 27 -2.75891084e+02 3.74950560e+02 -4.17066784e+02 | -2.75891084e+02 3.74950560e+02 -4.17066784e+02 28 -2.80118444e+01 -2.70842276e+02 2.52144822e+02 | -2.80118444e+01 -2.70842276e+02 2.52144822e+02 29 1.81226830e+02 -7.51222238e+00 2.99840689e+02 | 1.81226830e+02 -7.51222238e+00 2.99840689e+02 30 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 | 1.22676099e+02 -9.65960612e+01 -1.34918727e+02 31 -2.75891084e+02 3.74950560e+02 -4.17066784e+02 | -2.75891084e+02 3.74950560e+02 -4.17066784e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TTF (Configuration in file "config-Ga-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 325.88144375200847 2^p V(r_1,...,r_N) = 325.8814437520063 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.05090479e+02 -7.49434562e+01 -6.23391062e+01 | 1.05090479e+02 -7.49434562e+01 -6.23391062e+01 1 -4.12683662e+01 1.59526133e+02 -1.79050441e+02 | -4.12683662e+01 1.59526133e+02 -1.79050441e+02 2 1.99629912e+02 -2.94278742e+02 1.42703164e+02 | 1.99629912e+02 -2.94278742e+02 1.42703164e+02 3 -2.63452024e+02 2.09696065e+02 9.86863836e+01 | -2.63452024e+02 2.09696065e+02 9.86863836e+01 4 1.05090479e+02 -7.49434562e+01 -6.23391062e+01 | 1.05090479e+02 -7.49434562e+01 -6.23391062e+01 5 -4.12683662e+01 1.59526133e+02 -1.79050441e+02 | -4.12683662e+01 1.59526133e+02 -1.79050441e+02 6 1.99629912e+02 -2.94278742e+02 1.42703164e+02 | 1.99629912e+02 -2.94278742e+02 1.42703164e+02 7 -2.63452024e+02 2.09696065e+02 9.86863836e+01 | -2.63452024e+02 2.09696065e+02 9.86863836e+01 8 1.05090479e+02 -7.49434562e+01 -6.23391062e+01 | 1.05090479e+02 -7.49434562e+01 -6.23391062e+01 9 -4.12683662e+01 1.59526133e+02 -1.79050441e+02 | -4.12683662e+01 1.59526133e+02 -1.79050441e+02 10 1.99629912e+02 -2.94278742e+02 1.42703164e+02 | 1.99629912e+02 -2.94278742e+02 1.42703164e+02 11 -2.63452024e+02 2.09696065e+02 9.86863836e+01 | -2.63452024e+02 2.09696065e+02 9.86863836e+01 12 1.05090479e+02 -7.49434562e+01 -6.23391062e+01 | 1.05090479e+02 -7.49434562e+01 -6.23391062e+01 13 -4.12683662e+01 1.59526133e+02 -1.79050441e+02 | -4.12683662e+01 1.59526133e+02 -1.79050441e+02 14 1.99629912e+02 -2.94278742e+02 1.42703164e+02 | 1.99629912e+02 -2.94278742e+02 1.42703164e+02 15 -2.63452024e+02 2.09696065e+02 9.86863836e+01 | -2.63452024e+02 2.09696065e+02 9.86863836e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TFT (Configuration in file "config-Ga-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4054.6268535699724 2^p V(r_1,...,r_N) = 4054.6268535699764 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.25529061e+03 -6.55136902e+02 2.37682406e+03 | 2.25529061e+03 -6.55136902e+02 2.37682406e+03 1 3.33206381e+03 1.16369220e+03 -3.14296641e+03 | 3.33206381e+03 1.16369220e+03 -3.14296641e+03 2 -2.10042854e+03 1.53048272e+02 -2.11097472e+03 | -2.10042854e+03 1.53048272e+02 -2.11097472e+03 3 -3.48692588e+03 -6.61603566e+02 2.87711707e+03 | -3.48692588e+03 -6.61603566e+02 2.87711707e+03 4 2.25529061e+03 -6.55136902e+02 2.37682406e+03 | 2.25529061e+03 -6.55136902e+02 2.37682406e+03 5 3.33206381e+03 1.16369220e+03 -3.14296641e+03 | 3.33206381e+03 1.16369220e+03 -3.14296641e+03 6 -2.10042854e+03 1.53048272e+02 -2.11097472e+03 | -2.10042854e+03 1.53048272e+02 -2.11097472e+03 7 -3.48692588e+03 -6.61603566e+02 2.87711707e+03 | -3.48692588e+03 -6.61603566e+02 2.87711707e+03 8 2.25529061e+03 -6.55136902e+02 2.37682406e+03 | 2.25529061e+03 -6.55136902e+02 2.37682406e+03 9 3.33206381e+03 1.16369220e+03 -3.14296641e+03 | 3.33206381e+03 1.16369220e+03 -3.14296641e+03 10 -2.10042854e+03 1.53048272e+02 -2.11097472e+03 | -2.10042854e+03 1.53048272e+02 -2.11097472e+03 11 -3.48692588e+03 -6.61603566e+02 2.87711707e+03 | -3.48692588e+03 -6.61603566e+02 2.87711707e+03 12 2.25529061e+03 -6.55136902e+02 2.37682406e+03 | 2.25529061e+03 -6.55136902e+02 2.37682406e+03 13 3.33206381e+03 1.16369220e+03 -3.14296641e+03 | 3.33206381e+03 1.16369220e+03 -3.14296641e+03 14 -2.10042854e+03 1.53048272e+02 -2.11097472e+03 | -2.10042854e+03 1.53048272e+02 -2.11097472e+03 15 -3.48692588e+03 -6.61603566e+02 2.87711707e+03 | -3.48692588e+03 -6.61603566e+02 2.87711707e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TFF (Configuration in file "config-Ga-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3161.206669866676 2^p V(r_1,...,r_N) = 3161.206669866674 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.07593669e+02 -2.93442979e+03 -4.62633620e+03 | -3.07593669e+02 -2.93442979e+03 -4.62633620e+03 1 1.92733738e+02 4.93919233e+03 -4.36506006e+03 | 1.92733738e+02 4.93919233e+03 -4.36506006e+03 2 3.40880599e+02 -4.83999255e+03 4.58212875e+03 | 3.40880599e+02 -4.83999255e+03 4.58212875e+03 3 -2.26020668e+02 2.83523001e+03 4.40926752e+03 | -2.26020668e+02 2.83523001e+03 4.40926752e+03 4 -3.07593669e+02 -2.93442979e+03 -4.62633620e+03 | -3.07593669e+02 -2.93442979e+03 -4.62633620e+03 5 1.92733738e+02 4.93919233e+03 -4.36506006e+03 | 1.92733738e+02 4.93919233e+03 -4.36506006e+03 6 3.40880599e+02 -4.83999255e+03 4.58212875e+03 | 3.40880599e+02 -4.83999255e+03 4.58212875e+03 7 -2.26020668e+02 2.83523001e+03 4.40926752e+03 | -2.26020668e+02 2.83523001e+03 4.40926752e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FTT (Configuration in file "config-Ga-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4717.878330525324 2^p V(r_1,...,r_N) = 4717.878330525321 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.88744841e+03 -1.59157611e+03 6.74926515e+03 | -6.88744841e+03 -1.59157611e+03 6.74926515e+03 1 3.67104609e+02 -1.00448261e+02 2.90474081e+01 | 3.67104609e+02 -1.00448261e+02 2.90474081e+01 2 6.75528873e+03 1.81882056e+03 -6.99059211e+03 | 6.75528873e+03 1.81882056e+03 -6.99059211e+03 3 -2.34944923e+02 -1.26796189e+02 2.12279544e+02 | -2.34944923e+02 -1.26796189e+02 2.12279544e+02 4 -6.88744841e+03 -1.59157611e+03 6.74926515e+03 | -6.88744841e+03 -1.59157611e+03 6.74926515e+03 5 3.67104609e+02 -1.00448261e+02 2.90474081e+01 | 3.67104609e+02 -1.00448261e+02 2.90474081e+01 6 6.75528873e+03 1.81882056e+03 -6.99059211e+03 | 6.75528873e+03 1.81882056e+03 -6.99059211e+03 7 -2.34944923e+02 -1.26796189e+02 2.12279544e+02 | -2.34944923e+02 -1.26796189e+02 2.12279544e+02 8 -6.88744841e+03 -1.59157611e+03 6.74926515e+03 | -6.88744841e+03 -1.59157611e+03 6.74926515e+03 9 3.67104609e+02 -1.00448261e+02 2.90474081e+01 | 3.67104609e+02 -1.00448261e+02 2.90474081e+01 10 6.75528873e+03 1.81882056e+03 -6.99059211e+03 | 6.75528873e+03 1.81882056e+03 -6.99059211e+03 11 -2.34944923e+02 -1.26796189e+02 2.12279544e+02 | -2.34944923e+02 -1.26796189e+02 2.12279544e+02 12 -6.88744841e+03 -1.59157611e+03 6.74926515e+03 | -6.88744841e+03 -1.59157611e+03 6.74926515e+03 13 3.67104609e+02 -1.00448261e+02 2.90474081e+01 | 3.67104609e+02 -1.00448261e+02 2.90474081e+01 14 6.75528873e+03 1.81882056e+03 -6.99059211e+03 | 6.75528873e+03 1.81882056e+03 -6.99059211e+03 15 -2.34944923e+02 -1.26796189e+02 2.12279544e+02 | -2.34944923e+02 -1.26796189e+02 2.12279544e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FTF (Configuration in file "config-Ga-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 470.63673737426535 2^p V(r_1,...,r_N) = 470.6367373742655 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.63040112e+02 -5.99386353e+02 -2.94471299e+02 | -4.63040112e+02 -5.99386353e+02 -2.94471299e+02 1 8.26736558e+02 4.94641421e+02 -5.75362048e+02 | 8.26736558e+02 4.94641421e+02 -5.75362048e+02 2 1.64145304e+02 -1.14320931e+02 2.16890359e+02 | 1.64145304e+02 -1.14320931e+02 2.16890359e+02 3 -5.27841751e+02 2.19065863e+02 6.52942988e+02 | -5.27841751e+02 2.19065863e+02 6.52942988e+02 4 -4.63040112e+02 -5.99386353e+02 -2.94471299e+02 | -4.63040112e+02 -5.99386353e+02 -2.94471299e+02 5 8.26736558e+02 4.94641421e+02 -5.75362048e+02 | 8.26736558e+02 4.94641421e+02 -5.75362048e+02 6 1.64145304e+02 -1.14320931e+02 2.16890359e+02 | 1.64145304e+02 -1.14320931e+02 2.16890359e+02 7 -5.27841751e+02 2.19065863e+02 6.52942988e+02 | -5.27841751e+02 2.19065863e+02 6.52942988e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FFT (Configuration in file "config-Ga-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 423.1008789903706 2^p V(r_1,...,r_N) = 423.1008789903707 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.98334723e+02 -4.83490081e+02 2.90339921e+02 | -3.98334723e+02 -4.83490081e+02 2.90339921e+02 1 2.01421365e+02 8.92820131e+02 6.11506419e+02 | 2.01421365e+02 8.92820131e+02 6.11506419e+02 2 2.91143336e+02 -6.40072841e+02 -6.68737075e+02 | 2.91143336e+02 -6.40072841e+02 -6.68737075e+02 3 -9.42299784e+01 2.30742791e+02 -2.33109265e+02 | -9.42299784e+01 2.30742791e+02 -2.33109265e+02 4 -3.98334723e+02 -4.83490081e+02 2.90339921e+02 | -3.98334723e+02 -4.83490081e+02 2.90339921e+02 5 2.01421365e+02 8.92820131e+02 6.11506419e+02 | 2.01421365e+02 8.92820131e+02 6.11506419e+02 6 2.91143336e+02 -6.40072841e+02 -6.68737075e+02 | 2.91143336e+02 -6.40072841e+02 -6.68737075e+02 7 -9.42299784e+01 2.30742791e+02 -2.33109265e+02 | -9.42299784e+01 2.30742791e+02 -2.33109265e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Gd, PBC = TTT (Configuration in file "config-Gd-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1020732.1867366122 2^p V(r_1,...,r_N) = 1020732.1867365525 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.05434868e+05 1.17747693e+05 2.35354793e+04 | 1.05434868e+05 1.17747693e+05 2.35354793e+04 1 -1.03604610e+05 -2.30452229e+05 4.93082323e+03 | -1.03604610e+05 -2.30452229e+05 4.93082323e+03 2 7.00593424e+04 1.00981037e+05 2.70563121e+03 | 7.00593424e+04 1.00981037e+05 2.70563121e+03 3 -7.18895999e+04 1.17234994e+04 -3.11719338e+04 | -7.18895999e+04 1.17234994e+04 -3.11719338e+04 4 1.05434868e+05 1.17747693e+05 2.35354793e+04 | 1.05434868e+05 1.17747693e+05 2.35354793e+04 5 -1.03604610e+05 -2.30452229e+05 4.93082323e+03 | -1.03604610e+05 -2.30452229e+05 4.93082323e+03 6 7.00593424e+04 1.00981037e+05 2.70563121e+03 | 7.00593424e+04 1.00981037e+05 2.70563121e+03 7 -7.18895999e+04 1.17234994e+04 -3.11719338e+04 | -7.18895999e+04 1.17234994e+04 -3.11719338e+04 8 1.05434868e+05 1.17747693e+05 2.35354793e+04 | 1.05434868e+05 1.17747693e+05 2.35354793e+04 9 -1.03604610e+05 -2.30452229e+05 4.93082323e+03 | -1.03604610e+05 -2.30452229e+05 4.93082323e+03 10 7.00593424e+04 1.00981037e+05 2.70563121e+03 | 7.00593424e+04 1.00981037e+05 2.70563121e+03 11 -7.18895999e+04 1.17234994e+04 -3.11719338e+04 | -7.18895999e+04 1.17234994e+04 -3.11719338e+04 12 1.05434868e+05 1.17747693e+05 2.35354793e+04 | 1.05434868e+05 1.17747693e+05 2.35354793e+04 13 -1.03604610e+05 -2.30452229e+05 4.93082323e+03 | -1.03604610e+05 -2.30452229e+05 4.93082323e+03 14 7.00593424e+04 1.00981037e+05 2.70563121e+03 | 7.00593424e+04 1.00981037e+05 2.70563121e+03 15 -7.18895999e+04 1.17234994e+04 -3.11719338e+04 | -7.18895999e+04 1.17234994e+04 -3.11719338e+04 16 1.05434868e+05 1.17747693e+05 2.35354793e+04 | 1.05434868e+05 1.17747693e+05 2.35354793e+04 17 -1.03604610e+05 -2.30452229e+05 4.93082323e+03 | -1.03604610e+05 -2.30452229e+05 4.93082323e+03 18 7.00593424e+04 1.00981037e+05 2.70563121e+03 | 7.00593424e+04 1.00981037e+05 2.70563121e+03 19 -7.18895999e+04 1.17234994e+04 -3.11719338e+04 | -7.18895999e+04 1.17234994e+04 -3.11719338e+04 20 1.05434868e+05 1.17747693e+05 2.35354793e+04 | 1.05434868e+05 1.17747693e+05 2.35354793e+04 21 -1.03604610e+05 -2.30452229e+05 4.93082323e+03 | -1.03604610e+05 -2.30452229e+05 4.93082323e+03 22 7.00593424e+04 1.00981037e+05 2.70563121e+03 | 7.00593424e+04 1.00981037e+05 2.70563121e+03 23 -7.18895999e+04 1.17234994e+04 -3.11719338e+04 | -7.18895999e+04 1.17234994e+04 -3.11719338e+04 24 1.05434868e+05 1.17747693e+05 2.35354793e+04 | 1.05434868e+05 1.17747693e+05 2.35354793e+04 25 -1.03604610e+05 -2.30452229e+05 4.93082323e+03 | -1.03604610e+05 -2.30452229e+05 4.93082323e+03 26 7.00593424e+04 1.00981037e+05 2.70563121e+03 | 7.00593424e+04 1.00981037e+05 2.70563121e+03 27 -7.18895999e+04 1.17234994e+04 -3.11719338e+04 | -7.18895999e+04 1.17234994e+04 -3.11719338e+04 28 1.05434868e+05 1.17747693e+05 2.35354793e+04 | 1.05434868e+05 1.17747693e+05 2.35354793e+04 29 -1.03604610e+05 -2.30452229e+05 4.93082323e+03 | -1.03604610e+05 -2.30452229e+05 4.93082323e+03 30 7.00593424e+04 1.00981037e+05 2.70563121e+03 | 7.00593424e+04 1.00981037e+05 2.70563121e+03 31 -7.18895999e+04 1.17234994e+04 -3.11719338e+04 | -7.18895999e+04 1.17234994e+04 -3.11719338e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Gd, PBC = TTF (Configuration in file "config-Gd-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 393561.2539243462 2^p V(r_1,...,r_N) = 393561.2539243454 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.32115032e+04 8.82698354e+04 -1.39633863e+05 | -2.32115032e+04 8.82698354e+04 -1.39633863e+05 1 1.05092532e+05 -3.55826722e+04 -1.41388984e+05 | 1.05092532e+05 -3.55826722e+04 -1.41388984e+05 2 -3.78876543e+04 2.33817780e+04 9.81741093e+04 | -3.78876543e+04 2.33817780e+04 9.81741093e+04 3 -4.39933751e+04 -7.60689412e+04 1.82848737e+05 | -4.39933751e+04 -7.60689412e+04 1.82848737e+05 4 -2.32115032e+04 8.82698354e+04 -1.39633863e+05 | -2.32115032e+04 8.82698354e+04 -1.39633863e+05 5 1.05092532e+05 -3.55826722e+04 -1.41388984e+05 | 1.05092532e+05 -3.55826722e+04 -1.41388984e+05 6 -3.78876543e+04 2.33817780e+04 9.81741093e+04 | -3.78876543e+04 2.33817780e+04 9.81741093e+04 7 -4.39933751e+04 -7.60689412e+04 1.82848737e+05 | -4.39933751e+04 -7.60689412e+04 1.82848737e+05 8 -2.32115032e+04 8.82698354e+04 -1.39633863e+05 | -2.32115032e+04 8.82698354e+04 -1.39633863e+05 9 1.05092532e+05 -3.55826722e+04 -1.41388984e+05 | 1.05092532e+05 -3.55826722e+04 -1.41388984e+05 10 -3.78876543e+04 2.33817780e+04 9.81741093e+04 | -3.78876543e+04 2.33817780e+04 9.81741093e+04 11 -4.39933751e+04 -7.60689412e+04 1.82848737e+05 | -4.39933751e+04 -7.60689412e+04 1.82848737e+05 12 -2.32115032e+04 8.82698354e+04 -1.39633863e+05 | -2.32115032e+04 8.82698354e+04 -1.39633863e+05 13 1.05092532e+05 -3.55826722e+04 -1.41388984e+05 | 1.05092532e+05 -3.55826722e+04 -1.41388984e+05 14 -3.78876543e+04 2.33817780e+04 9.81741093e+04 | -3.78876543e+04 2.33817780e+04 9.81741093e+04 15 -4.39933751e+04 -7.60689412e+04 1.82848737e+05 | -4.39933751e+04 -7.60689412e+04 1.82848737e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Gd, PBC = TFT (Configuration in file "config-Gd-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1161623.7440674505 2^p V(r_1,...,r_N) = 1161623.7440674505 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.57227514e+05 -9.37585208e+05 -8.33938933e+05 | -1.57227514e+05 -9.37585208e+05 -8.33938933e+05 1 3.83007042e+05 3.70292678e+05 -1.82923964e+05 | 3.83007042e+05 3.70292678e+05 -1.82923964e+05 2 1.26125977e+05 -1.54407049e+05 1.12441507e+05 | 1.26125977e+05 -1.54407049e+05 1.12441507e+05 3 -3.51905505e+05 7.21699580e+05 9.04421390e+05 | -3.51905505e+05 7.21699580e+05 9.04421390e+05 4 -1.57227514e+05 -9.37585208e+05 -8.33938933e+05 | -1.57227514e+05 -9.37585208e+05 -8.33938933e+05 5 3.83007042e+05 3.70292678e+05 -1.82923964e+05 | 3.83007042e+05 3.70292678e+05 -1.82923964e+05 6 1.26125977e+05 -1.54407049e+05 1.12441507e+05 | 1.26125977e+05 -1.54407049e+05 1.12441507e+05 7 -3.51905505e+05 7.21699580e+05 9.04421390e+05 | -3.51905505e+05 7.21699580e+05 9.04421390e+05 8 -1.57227514e+05 -9.37585208e+05 -8.33938933e+05 | -1.57227514e+05 -9.37585208e+05 -8.33938933e+05 9 3.83007042e+05 3.70292678e+05 -1.82923964e+05 | 3.83007042e+05 3.70292678e+05 -1.82923964e+05 10 1.26125977e+05 -1.54407049e+05 1.12441507e+05 | 1.26125977e+05 -1.54407049e+05 1.12441507e+05 11 -3.51905505e+05 7.21699580e+05 9.04421390e+05 | -3.51905505e+05 7.21699580e+05 9.04421390e+05 12 -1.57227514e+05 -9.37585208e+05 -8.33938933e+05 | -1.57227514e+05 -9.37585208e+05 -8.33938933e+05 13 3.83007042e+05 3.70292678e+05 -1.82923964e+05 | 3.83007042e+05 3.70292678e+05 -1.82923964e+05 14 1.26125977e+05 -1.54407049e+05 1.12441507e+05 | 1.26125977e+05 -1.54407049e+05 1.12441507e+05 15 -3.51905505e+05 7.21699580e+05 9.04421390e+05 | -3.51905505e+05 7.21699580e+05 9.04421390e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Gd, PBC = TFF (Configuration in file "config-Gd-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 282996.572162603 2^p V(r_1,...,r_N) = 282996.5721626032 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.43010238e+05 -1.04722609e+05 -4.02662403e+05 | 4.43010238e+05 -1.04722609e+05 -4.02662403e+05 1 -1.04495049e+05 1.95021155e+05 -6.63168573e+04 | -1.04495049e+05 1.95021155e+05 -6.63168573e+04 2 -3.44814298e+05 -1.81839165e+05 3.53728699e+05 | -3.44814298e+05 -1.81839165e+05 3.53728699e+05 3 6.29910877e+03 9.15406187e+04 1.15250561e+05 | 6.29910877e+03 9.15406187e+04 1.15250561e+05 4 4.43010238e+05 -1.04722609e+05 -4.02662403e+05 | 4.43010238e+05 -1.04722609e+05 -4.02662403e+05 5 -1.04495049e+05 1.95021155e+05 -6.63168573e+04 | -1.04495049e+05 1.95021155e+05 -6.63168573e+04 6 -3.44814298e+05 -1.81839165e+05 3.53728699e+05 | -3.44814298e+05 -1.81839165e+05 3.53728699e+05 7 6.29910877e+03 9.15406187e+04 1.15250561e+05 | 6.29910877e+03 9.15406187e+04 1.15250561e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Gd, PBC = FTT (Configuration in file "config-Gd-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 517229.4695264338 2^p V(r_1,...,r_N) = 517229.46952643344 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.15515798e+05 2.85157580e+04 6.06553759e+04 | -1.15515798e+05 2.85157580e+04 6.06553759e+04 1 9.24538836e+04 2.41625634e+05 -1.79194522e+05 | 9.24538836e+04 2.41625634e+05 -1.79194522e+05 2 1.14713161e+05 -2.05793236e+05 2.09734536e+05 | 1.14713161e+05 -2.05793236e+05 2.09734536e+05 3 -9.16512463e+04 -6.43481555e+04 -9.11953891e+04 | -9.16512463e+04 -6.43481555e+04 -9.11953891e+04 4 -1.15515798e+05 2.85157580e+04 6.06553759e+04 | -1.15515798e+05 2.85157580e+04 6.06553759e+04 5 9.24538836e+04 2.41625634e+05 -1.79194522e+05 | 9.24538836e+04 2.41625634e+05 -1.79194522e+05 6 1.14713161e+05 -2.05793236e+05 2.09734536e+05 | 1.14713161e+05 -2.05793236e+05 2.09734536e+05 7 -9.16512463e+04 -6.43481555e+04 -9.11953891e+04 | -9.16512463e+04 -6.43481555e+04 -9.11953891e+04 8 -1.15515798e+05 2.85157580e+04 6.06553759e+04 | -1.15515798e+05 2.85157580e+04 6.06553759e+04 9 9.24538836e+04 2.41625634e+05 -1.79194522e+05 | 9.24538836e+04 2.41625634e+05 -1.79194522e+05 10 1.14713161e+05 -2.05793236e+05 2.09734536e+05 | 1.14713161e+05 -2.05793236e+05 2.09734536e+05 11 -9.16512463e+04 -6.43481555e+04 -9.11953891e+04 | -9.16512463e+04 -6.43481555e+04 -9.11953891e+04 12 -1.15515798e+05 2.85157580e+04 6.06553759e+04 | -1.15515798e+05 2.85157580e+04 6.06553759e+04 13 9.24538836e+04 2.41625634e+05 -1.79194522e+05 | 9.24538836e+04 2.41625634e+05 -1.79194522e+05 14 1.14713161e+05 -2.05793236e+05 2.09734536e+05 | 1.14713161e+05 -2.05793236e+05 2.09734536e+05 15 -9.16512463e+04 -6.43481555e+04 -9.11953891e+04 | -9.16512463e+04 -6.43481555e+04 -9.11953891e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Gd, PBC = FTF (Configuration in file "config-Gd-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 249765.68244673175 2^p V(r_1,...,r_N) = 249765.68244673184 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.28832203e+05 -2.49351654e+04 -1.18142645e+05 | -2.28832203e+05 -2.49351654e+04 -1.18142645e+05 1 1.29847157e+05 1.42928287e+05 -2.02691006e+05 | 1.29847157e+05 1.42928287e+05 -2.02691006e+05 2 2.32886943e+05 -2.13744227e+05 2.37100085e+05 | 2.32886943e+05 -2.13744227e+05 2.37100085e+05 3 -1.33901897e+05 9.57511047e+04 8.37335655e+04 | -1.33901897e+05 9.57511047e+04 8.37335655e+04 4 -2.28832203e+05 -2.49351654e+04 -1.18142645e+05 | -2.28832203e+05 -2.49351654e+04 -1.18142645e+05 5 1.29847157e+05 1.42928287e+05 -2.02691006e+05 | 1.29847157e+05 1.42928287e+05 -2.02691006e+05 6 2.32886943e+05 -2.13744227e+05 2.37100085e+05 | 2.32886943e+05 -2.13744227e+05 2.37100085e+05 7 -1.33901897e+05 9.57511047e+04 8.37335655e+04 | -1.33901897e+05 9.57511047e+04 8.37335655e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Gd, PBC = FFT (Configuration in file "config-Gd-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1067877.1294074268 2^p V(r_1,...,r_N) = 1067877.1294074263 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.54213794e+05 -4.55732801e+05 7.07088481e+05 | -5.54213794e+05 -4.55732801e+05 7.07088481e+05 1 3.66491089e+05 4.73838178e+05 -5.41043612e+05 | 3.66491089e+05 4.73838178e+05 -5.41043612e+05 2 1.53539673e+06 -1.87025398e+06 5.14446009e+04 | 1.53539673e+06 -1.87025398e+06 5.14446009e+04 3 -1.34767403e+06 1.85214861e+06 -2.17489470e+05 | -1.34767403e+06 1.85214861e+06 -2.17489470e+05 4 -5.54213794e+05 -4.55732801e+05 7.07088481e+05 | -5.54213794e+05 -4.55732801e+05 7.07088481e+05 5 3.66491089e+05 4.73838178e+05 -5.41043612e+05 | 3.66491089e+05 4.73838178e+05 -5.41043612e+05 6 1.53539673e+06 -1.87025398e+06 5.14446009e+04 | 1.53539673e+06 -1.87025398e+06 5.14446009e+04 7 -1.34767403e+06 1.85214861e+06 -2.17489470e+05 | -1.34767403e+06 1.85214861e+06 -2.17489470e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ge, PBC = TTT (Configuration in file "config-Ge-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1907.9762992408075 2^p V(r_1,...,r_N) = 1907.9762992408037 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.43927186e+02 4.03188802e+02 -3.35689112e+02 | -1.43927186e+02 4.03188802e+02 -3.35689112e+02 1 -5.84378886e+02 9.38020139e+01 -8.39825540e+02 | -5.84378886e+02 9.38020139e+01 -8.39825540e+02 2 3.14939775e+02 -3.50124672e+02 1.53429429e+02 | 3.14939775e+02 -3.50124672e+02 1.53429429e+02 3 4.13366296e+02 -1.46866144e+02 1.02208522e+03 | 4.13366296e+02 -1.46866144e+02 1.02208522e+03 4 -1.43927186e+02 4.03188802e+02 -3.35689112e+02 | -1.43927186e+02 4.03188802e+02 -3.35689112e+02 5 -5.84378886e+02 9.38020139e+01 -8.39825540e+02 | -5.84378886e+02 9.38020139e+01 -8.39825540e+02 6 3.14939775e+02 -3.50124672e+02 1.53429429e+02 | 3.14939775e+02 -3.50124672e+02 1.53429429e+02 7 4.13366296e+02 -1.46866144e+02 1.02208522e+03 | 4.13366296e+02 -1.46866144e+02 1.02208522e+03 8 -1.43927186e+02 4.03188802e+02 -3.35689112e+02 | -1.43927186e+02 4.03188802e+02 -3.35689112e+02 9 -5.84378886e+02 9.38020139e+01 -8.39825540e+02 | -5.84378886e+02 9.38020139e+01 -8.39825540e+02 10 3.14939775e+02 -3.50124672e+02 1.53429429e+02 | 3.14939775e+02 -3.50124672e+02 1.53429429e+02 11 4.13366296e+02 -1.46866144e+02 1.02208522e+03 | 4.13366296e+02 -1.46866144e+02 1.02208522e+03 12 -1.43927186e+02 4.03188802e+02 -3.35689112e+02 | -1.43927186e+02 4.03188802e+02 -3.35689112e+02 13 -5.84378886e+02 9.38020139e+01 -8.39825540e+02 | -5.84378886e+02 9.38020139e+01 -8.39825540e+02 14 3.14939775e+02 -3.50124672e+02 1.53429429e+02 | 3.14939775e+02 -3.50124672e+02 1.53429429e+02 15 4.13366296e+02 -1.46866144e+02 1.02208522e+03 | 4.13366296e+02 -1.46866144e+02 1.02208522e+03 16 -1.43927186e+02 4.03188802e+02 -3.35689112e+02 | -1.43927186e+02 4.03188802e+02 -3.35689112e+02 17 -5.84378886e+02 9.38020139e+01 -8.39825540e+02 | -5.84378886e+02 9.38020139e+01 -8.39825540e+02 18 3.14939775e+02 -3.50124672e+02 1.53429429e+02 | 3.14939775e+02 -3.50124672e+02 1.53429429e+02 19 4.13366296e+02 -1.46866144e+02 1.02208522e+03 | 4.13366296e+02 -1.46866144e+02 1.02208522e+03 20 -1.43927186e+02 4.03188802e+02 -3.35689112e+02 | -1.43927186e+02 4.03188802e+02 -3.35689112e+02 21 -5.84378886e+02 9.38020139e+01 -8.39825540e+02 | -5.84378886e+02 9.38020139e+01 -8.39825540e+02 22 3.14939775e+02 -3.50124672e+02 1.53429429e+02 | 3.14939775e+02 -3.50124672e+02 1.53429429e+02 23 4.13366296e+02 -1.46866144e+02 1.02208522e+03 | 4.13366296e+02 -1.46866144e+02 1.02208522e+03 24 -1.43927186e+02 4.03188802e+02 -3.35689112e+02 | -1.43927186e+02 4.03188802e+02 -3.35689112e+02 25 -5.84378886e+02 9.38020139e+01 -8.39825540e+02 | -5.84378886e+02 9.38020139e+01 -8.39825540e+02 26 3.14939775e+02 -3.50124672e+02 1.53429429e+02 | 3.14939775e+02 -3.50124672e+02 1.53429429e+02 27 4.13366296e+02 -1.46866144e+02 1.02208522e+03 | 4.13366296e+02 -1.46866144e+02 1.02208522e+03 28 -1.43927186e+02 4.03188802e+02 -3.35689112e+02 | -1.43927186e+02 4.03188802e+02 -3.35689112e+02 29 -5.84378886e+02 9.38020139e+01 -8.39825540e+02 | -5.84378886e+02 9.38020139e+01 -8.39825540e+02 30 3.14939775e+02 -3.50124672e+02 1.53429429e+02 | 3.14939775e+02 -3.50124672e+02 1.53429429e+02 31 4.13366296e+02 -1.46866144e+02 1.02208522e+03 | 4.13366296e+02 -1.46866144e+02 1.02208522e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ge, PBC = TTF (Configuration in file "config-Ge-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2372.6485635774197 2^p V(r_1,...,r_N) = 2372.648563577428 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.01251476e+02 -4.80493833e+02 -3.47244068e+02 | -8.01251476e+02 -4.80493833e+02 -3.47244068e+02 1 6.95685561e+02 7.14686095e+01 -5.86521621e+02 | 6.95685561e+02 7.14686095e+01 -5.86521621e+02 2 2.51032863e+03 2.33774501e+03 3.33085313e+02 | 2.51032863e+03 2.33774501e+03 3.33085313e+02 3 -2.40476271e+03 -1.92871979e+03 6.00680375e+02 | -2.40476271e+03 -1.92871979e+03 6.00680375e+02 4 -8.01251476e+02 -4.80493833e+02 -3.47244068e+02 | -8.01251476e+02 -4.80493833e+02 -3.47244068e+02 5 6.95685561e+02 7.14686095e+01 -5.86521621e+02 | 6.95685561e+02 7.14686095e+01 -5.86521621e+02 6 2.51032863e+03 2.33774501e+03 3.33085313e+02 | 2.51032863e+03 2.33774501e+03 3.33085313e+02 7 -2.40476271e+03 -1.92871979e+03 6.00680375e+02 | -2.40476271e+03 -1.92871979e+03 6.00680375e+02 8 -8.01251476e+02 -4.80493833e+02 -3.47244068e+02 | -8.01251476e+02 -4.80493833e+02 -3.47244068e+02 9 6.95685561e+02 7.14686095e+01 -5.86521621e+02 | 6.95685561e+02 7.14686095e+01 -5.86521621e+02 10 2.51032863e+03 2.33774501e+03 3.33085313e+02 | 2.51032863e+03 2.33774501e+03 3.33085313e+02 11 -2.40476271e+03 -1.92871979e+03 6.00680375e+02 | -2.40476271e+03 -1.92871979e+03 6.00680375e+02 12 -8.01251476e+02 -4.80493833e+02 -3.47244068e+02 | -8.01251476e+02 -4.80493833e+02 -3.47244068e+02 13 6.95685561e+02 7.14686095e+01 -5.86521621e+02 | 6.95685561e+02 7.14686095e+01 -5.86521621e+02 14 2.51032863e+03 2.33774501e+03 3.33085313e+02 | 2.51032863e+03 2.33774501e+03 3.33085313e+02 15 -2.40476271e+03 -1.92871979e+03 6.00680375e+02 | -2.40476271e+03 -1.92871979e+03 6.00680375e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ge, PBC = TFT (Configuration in file "config-Ge-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12593.088186999074 2^p V(r_1,...,r_N) = 12593.08818699902 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.02059215e+02 -1.48463601e+03 -8.47106395e+01 | 3.02059215e+02 -1.48463601e+03 -8.47106395e+01 1 2.43998281e+03 1.01182257e+04 -8.51089492e+03 | 2.43998281e+03 1.01182257e+04 -8.51089492e+03 2 5.09970811e+03 -1.70049764e+04 6.28936162e+03 | 5.09970811e+03 -1.70049764e+04 6.28936162e+03 3 -7.84175014e+03 8.37138670e+03 2.30624393e+03 | -7.84175014e+03 8.37138670e+03 2.30624393e+03 4 3.02059215e+02 -1.48463601e+03 -8.47106395e+01 | 3.02059215e+02 -1.48463601e+03 -8.47106395e+01 5 2.43998281e+03 1.01182257e+04 -8.51089492e+03 | 2.43998281e+03 1.01182257e+04 -8.51089492e+03 6 5.09970811e+03 -1.70049764e+04 6.28936162e+03 | 5.09970811e+03 -1.70049764e+04 6.28936162e+03 7 -7.84175014e+03 8.37138670e+03 2.30624393e+03 | -7.84175014e+03 8.37138670e+03 2.30624393e+03 8 3.02059215e+02 -1.48463601e+03 -8.47106395e+01 | 3.02059215e+02 -1.48463601e+03 -8.47106395e+01 9 2.43998281e+03 1.01182257e+04 -8.51089492e+03 | 2.43998281e+03 1.01182257e+04 -8.51089492e+03 10 5.09970811e+03 -1.70049764e+04 6.28936162e+03 | 5.09970811e+03 -1.70049764e+04 6.28936162e+03 11 -7.84175014e+03 8.37138670e+03 2.30624393e+03 | -7.84175014e+03 8.37138670e+03 2.30624393e+03 12 3.02059215e+02 -1.48463601e+03 -8.47106395e+01 | 3.02059215e+02 -1.48463601e+03 -8.47106395e+01 13 2.43998281e+03 1.01182257e+04 -8.51089492e+03 | 2.43998281e+03 1.01182257e+04 -8.51089492e+03 14 5.09970811e+03 -1.70049764e+04 6.28936162e+03 | 5.09970811e+03 -1.70049764e+04 6.28936162e+03 15 -7.84175014e+03 8.37138670e+03 2.30624393e+03 | -7.84175014e+03 8.37138670e+03 2.30624393e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ge, PBC = TFF (Configuration in file "config-Ge-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 78.87121247284477 2^p V(r_1,...,r_N) = 78.8712124728449 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.28823985e+02 -5.19037666e+01 -1.49017377e+02 | -1.28823985e+02 -5.19037666e+01 -1.49017377e+02 1 -1.50573422e+02 8.32610702e+01 -2.63082300e+02 | -1.50573422e+02 8.32610702e+01 -2.63082300e+02 2 7.83512080e+01 -8.37941050e+01 1.77020575e+02 | 7.83512080e+01 -8.37941050e+01 1.77020575e+02 3 2.01046199e+02 5.24368014e+01 2.35079101e+02 | 2.01046199e+02 5.24368014e+01 2.35079101e+02 4 -1.28823985e+02 -5.19037666e+01 -1.49017377e+02 | -1.28823985e+02 -5.19037666e+01 -1.49017377e+02 5 -1.50573422e+02 8.32610702e+01 -2.63082300e+02 | -1.50573422e+02 8.32610702e+01 -2.63082300e+02 6 7.83512080e+01 -8.37941050e+01 1.77020575e+02 | 7.83512080e+01 -8.37941050e+01 1.77020575e+02 7 2.01046199e+02 5.24368014e+01 2.35079101e+02 | 2.01046199e+02 5.24368014e+01 2.35079101e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ge, PBC = FTT (Configuration in file "config-Ge-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 825.2578066519268 2^p V(r_1,...,r_N) = 825.2578066519291 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.07312677e+02 -3.09957251e+02 -2.73597619e+02 | -3.07312677e+02 -3.09957251e+02 -2.73597619e+02 1 7.16325187e+02 4.50498502e+02 -7.62515750e+02 | 7.16325187e+02 4.50498502e+02 -7.62515750e+02 2 2.04236352e+02 -4.63125877e+02 4.07371518e+02 | 2.04236352e+02 -4.63125877e+02 4.07371518e+02 3 -6.13248862e+02 3.22584625e+02 6.28741851e+02 | -6.13248862e+02 3.22584625e+02 6.28741851e+02 4 -3.07312677e+02 -3.09957251e+02 -2.73597619e+02 | -3.07312677e+02 -3.09957251e+02 -2.73597619e+02 5 7.16325187e+02 4.50498502e+02 -7.62515750e+02 | 7.16325187e+02 4.50498502e+02 -7.62515750e+02 6 2.04236352e+02 -4.63125877e+02 4.07371518e+02 | 2.04236352e+02 -4.63125877e+02 4.07371518e+02 7 -6.13248862e+02 3.22584625e+02 6.28741851e+02 | -6.13248862e+02 3.22584625e+02 6.28741851e+02 8 -3.07312677e+02 -3.09957251e+02 -2.73597619e+02 | -3.07312677e+02 -3.09957251e+02 -2.73597619e+02 9 7.16325187e+02 4.50498502e+02 -7.62515750e+02 | 7.16325187e+02 4.50498502e+02 -7.62515750e+02 10 2.04236352e+02 -4.63125877e+02 4.07371518e+02 | 2.04236352e+02 -4.63125877e+02 4.07371518e+02 11 -6.13248862e+02 3.22584625e+02 6.28741851e+02 | -6.13248862e+02 3.22584625e+02 6.28741851e+02 12 -3.07312677e+02 -3.09957251e+02 -2.73597619e+02 | -3.07312677e+02 -3.09957251e+02 -2.73597619e+02 13 7.16325187e+02 4.50498502e+02 -7.62515750e+02 | 7.16325187e+02 4.50498502e+02 -7.62515750e+02 14 2.04236352e+02 -4.63125877e+02 4.07371518e+02 | 2.04236352e+02 -4.63125877e+02 4.07371518e+02 15 -6.13248862e+02 3.22584625e+02 6.28741851e+02 | -6.13248862e+02 3.22584625e+02 6.28741851e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ge, PBC = FTF (Configuration in file "config-Ge-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 301.762051047363 2^p V(r_1,...,r_N) = 301.7620510473627 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.27863631e+02 5.33749487e+02 -4.14093421e+02 | -3.27863631e+02 5.33749487e+02 -4.14093421e+02 1 4.18167695e+02 -7.51098936e+01 -3.87204717e+02 | 4.18167695e+02 -7.51098936e+01 -3.87204717e+02 2 1.21138074e+02 -1.86642551e+02 2.48337028e+02 | 1.21138074e+02 -1.86642551e+02 2.48337028e+02 3 -2.11442138e+02 -2.71997043e+02 5.52961109e+02 | -2.11442138e+02 -2.71997043e+02 5.52961109e+02 4 -3.27863631e+02 5.33749487e+02 -4.14093421e+02 | -3.27863631e+02 5.33749487e+02 -4.14093421e+02 5 4.18167695e+02 -7.51098936e+01 -3.87204717e+02 | 4.18167695e+02 -7.51098936e+01 -3.87204717e+02 6 1.21138074e+02 -1.86642551e+02 2.48337028e+02 | 1.21138074e+02 -1.86642551e+02 2.48337028e+02 7 -2.11442138e+02 -2.71997043e+02 5.52961109e+02 | -2.11442138e+02 -2.71997043e+02 5.52961109e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ge, PBC = FFT (Configuration in file "config-Ge-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2308.3662971848753 2^p V(r_1,...,r_N) = 2308.366297184873 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.80283511e+03 -6.17602074e+03 -3.01104676e+03 | -1.80283511e+03 -6.17602074e+03 -3.01104676e+03 1 2.62057623e+03 2.70982688e+03 -9.64725094e+02 | 2.62057623e+03 2.70982688e+03 -9.64725094e+02 2 4.36473570e+02 -3.71628309e+02 3.42172116e+02 | 4.36473570e+02 -3.71628309e+02 3.42172116e+02 3 -1.25421469e+03 3.83782217e+03 3.63359974e+03 | -1.25421469e+03 3.83782217e+03 3.63359974e+03 4 -1.80283511e+03 -6.17602074e+03 -3.01104676e+03 | -1.80283511e+03 -6.17602074e+03 -3.01104676e+03 5 2.62057623e+03 2.70982688e+03 -9.64725094e+02 | 2.62057623e+03 2.70982688e+03 -9.64725094e+02 6 4.36473570e+02 -3.71628309e+02 3.42172116e+02 | 4.36473570e+02 -3.71628309e+02 3.42172116e+02 7 -1.25421469e+03 3.83782217e+03 3.63359974e+03 | -1.25421469e+03 3.83782217e+03 3.63359974e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.6253419715844805 2^p V(r_1,...,r_N) = -0.6253419715844808 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 | 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 1 -4.73412260e-02 9.72993059e-02 1.14792786e-01 | -4.73412260e-02 9.72993059e-02 1.14792786e-01 2 -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 | -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 3 3.76387315e-02 4.15637566e-02 1.42255199e-02 | 3.76387315e-02 4.15637566e-02 1.42255199e-02 4 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 | 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 5 -4.73412260e-02 9.72993059e-02 1.14792786e-01 | -4.73412260e-02 9.72993059e-02 1.14792786e-01 6 -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 | -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 7 3.76387315e-02 4.15637566e-02 1.42255199e-02 | 3.76387315e-02 4.15637566e-02 1.42255199e-02 8 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 | 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 9 -4.73412260e-02 9.72993059e-02 1.14792786e-01 | -4.73412260e-02 9.72993059e-02 1.14792786e-01 10 -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 | -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 11 3.76387315e-02 4.15637566e-02 1.42255199e-02 | 3.76387315e-02 4.15637566e-02 1.42255199e-02 12 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 | 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 13 -4.73412260e-02 9.72993059e-02 1.14792786e-01 | -4.73412260e-02 9.72993059e-02 1.14792786e-01 14 -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 | -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 15 3.76387315e-02 4.15637566e-02 1.42255199e-02 | 3.76387315e-02 4.15637566e-02 1.42255199e-02 16 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 | 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 17 -4.73412260e-02 9.72993059e-02 1.14792786e-01 | -4.73412260e-02 9.72993059e-02 1.14792786e-01 18 -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 | -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 19 3.76387315e-02 4.15637566e-02 1.42255199e-02 | 3.76387315e-02 4.15637566e-02 1.42255199e-02 20 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 | 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 21 -4.73412260e-02 9.72993059e-02 1.14792786e-01 | -4.73412260e-02 9.72993059e-02 1.14792786e-01 22 -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 | -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 23 3.76387315e-02 4.15637566e-02 1.42255199e-02 | 3.76387315e-02 4.15637566e-02 1.42255199e-02 24 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 | 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 25 -4.73412260e-02 9.72993059e-02 1.14792786e-01 | -4.73412260e-02 9.72993059e-02 1.14792786e-01 26 -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 | -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 27 3.76387315e-02 4.15637566e-02 1.42255199e-02 | 3.76387315e-02 4.15637566e-02 1.42255199e-02 28 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 | 5.41068695e-02 -8.52109050e-03 -2.80647813e-02 29 -4.73412260e-02 9.72993059e-02 1.14792786e-01 | -4.73412260e-02 9.72993059e-02 1.14792786e-01 30 -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 | -4.44043750e-02 -1.30341972e-01 -1.00953524e-01 31 3.76387315e-02 4.15637566e-02 1.42255199e-02 | 3.76387315e-02 4.15637566e-02 1.42255199e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.41596107126732373 2^p V(r_1,...,r_N) = -0.41596107126732357 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.92108259e-02 1.21549617e-01 1.42700070e-01 | -5.92108259e-02 1.21549617e-01 1.42700070e-01 1 7.04401584e-02 -6.36682175e-02 1.07177594e-01 | 7.04401584e-02 -6.36682175e-02 1.07177594e-01 2 8.43354521e-02 6.05396230e-02 -8.95229214e-02 | 8.43354521e-02 6.05396230e-02 -8.95229214e-02 3 -9.55647845e-02 -1.18421023e-01 -1.60354742e-01 | -9.55647845e-02 -1.18421023e-01 -1.60354742e-01 4 -5.92108259e-02 1.21549617e-01 1.42700070e-01 | -5.92108259e-02 1.21549617e-01 1.42700070e-01 5 7.04401584e-02 -6.36682175e-02 1.07177594e-01 | 7.04401584e-02 -6.36682175e-02 1.07177594e-01 6 8.43354521e-02 6.05396230e-02 -8.95229214e-02 | 8.43354521e-02 6.05396230e-02 -8.95229214e-02 7 -9.55647845e-02 -1.18421023e-01 -1.60354742e-01 | -9.55647845e-02 -1.18421023e-01 -1.60354742e-01 8 -5.92108259e-02 1.21549617e-01 1.42700070e-01 | -5.92108259e-02 1.21549617e-01 1.42700070e-01 9 7.04401584e-02 -6.36682175e-02 1.07177594e-01 | 7.04401584e-02 -6.36682175e-02 1.07177594e-01 10 8.43354521e-02 6.05396230e-02 -8.95229214e-02 | 8.43354521e-02 6.05396230e-02 -8.95229214e-02 11 -9.55647845e-02 -1.18421023e-01 -1.60354742e-01 | -9.55647845e-02 -1.18421023e-01 -1.60354742e-01 12 -5.92108259e-02 1.21549617e-01 1.42700070e-01 | -5.92108259e-02 1.21549617e-01 1.42700070e-01 13 7.04401584e-02 -6.36682175e-02 1.07177594e-01 | 7.04401584e-02 -6.36682175e-02 1.07177594e-01 14 8.43354521e-02 6.05396230e-02 -8.95229214e-02 | 8.43354521e-02 6.05396230e-02 -8.95229214e-02 15 -9.55647845e-02 -1.18421023e-01 -1.60354742e-01 | -9.55647845e-02 -1.18421023e-01 -1.60354742e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.35850625517725826 2^p V(r_1,...,r_N) = -0.3585062551772584 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.93220692e-02 1.32189872e-01 9.29208621e-02 | -5.93220692e-02 1.32189872e-01 9.29208621e-02 1 4.83210164e-02 -9.94992731e-02 2.98642091e-02 | 4.83210164e-02 -9.94992731e-02 2.98642091e-02 2 4.10440221e-02 8.75289593e-02 -3.56370139e-02 | 4.10440221e-02 8.75289593e-02 -3.56370139e-02 3 -3.00429693e-02 -1.20219558e-01 -8.71480573e-02 | -3.00429693e-02 -1.20219558e-01 -8.71480573e-02 4 -5.93220692e-02 1.32189872e-01 9.29208621e-02 | -5.93220692e-02 1.32189872e-01 9.29208621e-02 5 4.83210164e-02 -9.94992731e-02 2.98642091e-02 | 4.83210164e-02 -9.94992731e-02 2.98642091e-02 6 4.10440221e-02 8.75289593e-02 -3.56370139e-02 | 4.10440221e-02 8.75289593e-02 -3.56370139e-02 7 -3.00429693e-02 -1.20219558e-01 -8.71480573e-02 | -3.00429693e-02 -1.20219558e-01 -8.71480573e-02 8 -5.93220692e-02 1.32189872e-01 9.29208621e-02 | -5.93220692e-02 1.32189872e-01 9.29208621e-02 9 4.83210164e-02 -9.94992731e-02 2.98642091e-02 | 4.83210164e-02 -9.94992731e-02 2.98642091e-02 10 4.10440221e-02 8.75289593e-02 -3.56370139e-02 | 4.10440221e-02 8.75289593e-02 -3.56370139e-02 11 -3.00429693e-02 -1.20219558e-01 -8.71480573e-02 | -3.00429693e-02 -1.20219558e-01 -8.71480573e-02 12 -5.93220692e-02 1.32189872e-01 9.29208621e-02 | -5.93220692e-02 1.32189872e-01 9.29208621e-02 13 4.83210164e-02 -9.94992731e-02 2.98642091e-02 | 4.83210164e-02 -9.94992731e-02 2.98642091e-02 14 4.10440221e-02 8.75289593e-02 -3.56370139e-02 | 4.10440221e-02 8.75289593e-02 -3.56370139e-02 15 -3.00429693e-02 -1.20219558e-01 -8.71480573e-02 | -3.00429693e-02 -1.20219558e-01 -8.71480573e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.13079758121406299 2^p V(r_1,...,r_N) = -0.130797581214063 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.96428774e-02 7.98500383e-02 7.16036784e-02 | 2.96428774e-02 7.98500383e-02 7.16036784e-02 1 -9.12120484e-02 -5.85334243e-02 9.21668044e-02 | -9.12120484e-02 -5.85334243e-02 9.21668044e-02 2 -3.84989530e-02 5.33704208e-02 -4.22312115e-02 | -3.84989530e-02 5.33704208e-02 -4.22312115e-02 3 1.00068124e-01 -7.46870348e-02 -1.21539271e-01 | 1.00068124e-01 -7.46870348e-02 -1.21539271e-01 4 2.96428774e-02 7.98500383e-02 7.16036784e-02 | 2.96428774e-02 7.98500383e-02 7.16036784e-02 5 -9.12120484e-02 -5.85334243e-02 9.21668044e-02 | -9.12120484e-02 -5.85334243e-02 9.21668044e-02 6 -3.84989530e-02 5.33704208e-02 -4.22312115e-02 | -3.84989530e-02 5.33704208e-02 -4.22312115e-02 7 1.00068124e-01 -7.46870348e-02 -1.21539271e-01 | 1.00068124e-01 -7.46870348e-02 -1.21539271e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.386412032325968 2^p V(r_1,...,r_N) = -0.38641203232596816 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.32677886e-02 7.90557826e-02 -3.75398217e-02 | 7.32677886e-02 7.90557826e-02 -3.75398217e-02 1 -6.60462628e-02 -1.79320523e-01 1.30811265e-01 | -6.60462628e-02 -1.79320523e-01 1.30811265e-01 2 -6.61144191e-02 1.61177137e-01 -1.40519024e-01 | -6.61144191e-02 1.61177137e-01 -1.40519024e-01 3 5.88928933e-02 -6.09123969e-02 4.72475807e-02 | 5.88928933e-02 -6.09123969e-02 4.72475807e-02 4 7.32677886e-02 7.90557826e-02 -3.75398217e-02 | 7.32677886e-02 7.90557826e-02 -3.75398217e-02 5 -6.60462628e-02 -1.79320523e-01 1.30811265e-01 | -6.60462628e-02 -1.79320523e-01 1.30811265e-01 6 -6.61144191e-02 1.61177137e-01 -1.40519024e-01 | -6.61144191e-02 1.61177137e-01 -1.40519024e-01 7 5.88928933e-02 -6.09123969e-02 4.72475807e-02 | 5.88928933e-02 -6.09123969e-02 4.72475807e-02 8 7.32677886e-02 7.90557826e-02 -3.75398217e-02 | 7.32677886e-02 7.90557826e-02 -3.75398217e-02 9 -6.60462628e-02 -1.79320523e-01 1.30811265e-01 | -6.60462628e-02 -1.79320523e-01 1.30811265e-01 10 -6.61144191e-02 1.61177137e-01 -1.40519024e-01 | -6.61144191e-02 1.61177137e-01 -1.40519024e-01 11 5.88928933e-02 -6.09123969e-02 4.72475807e-02 | 5.88928933e-02 -6.09123969e-02 4.72475807e-02 12 7.32677886e-02 7.90557826e-02 -3.75398217e-02 | 7.32677886e-02 7.90557826e-02 -3.75398217e-02 13 -6.60462628e-02 -1.79320523e-01 1.30811265e-01 | -6.60462628e-02 -1.79320523e-01 1.30811265e-01 14 -6.61144191e-02 1.61177137e-01 -1.40519024e-01 | -6.61144191e-02 1.61177137e-01 -1.40519024e-01 15 5.88928933e-02 -6.09123969e-02 4.72475807e-02 | 5.88928933e-02 -6.09123969e-02 4.72475807e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.16668744700732616 2^p V(r_1,...,r_N) = -0.1666874470073262 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.99698171e-02 -6.07057885e-02 1.02204131e-01 | 9.99698171e-02 -6.07057885e-02 1.02204131e-01 1 -7.68616113e-02 9.57919113e-02 9.48056661e-02 | -7.68616113e-02 9.57919113e-02 9.48056661e-02 2 -9.28178101e-02 -9.09528386e-02 -1.29357858e-01 | -9.28178101e-02 -9.09528386e-02 -1.29357858e-01 3 6.97096042e-02 5.58667158e-02 -6.76519394e-02 | 6.97096042e-02 5.58667158e-02 -6.76519394e-02 4 9.99698171e-02 -6.07057885e-02 1.02204131e-01 | 9.99698171e-02 -6.07057885e-02 1.02204131e-01 5 -7.68616113e-02 9.57919113e-02 9.48056661e-02 | -7.68616113e-02 9.57919113e-02 9.48056661e-02 6 -9.28178101e-02 -9.09528386e-02 -1.29357858e-01 | -9.28178101e-02 -9.09528386e-02 -1.29357858e-01 7 6.97096042e-02 5.58667158e-02 -6.76519394e-02 | 6.97096042e-02 5.58667158e-02 -6.76519394e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.13739653912858601 2^p V(r_1,...,r_N) = -0.13739653912858601 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.86002670e-02 5.07401118e-02 -3.59772989e-02 | 6.86002670e-02 5.07401118e-02 -3.59772989e-02 1 -8.76803345e-02 -9.73656297e-02 -1.06919735e-01 | -8.76803345e-02 -9.73656297e-02 -1.06919735e-01 2 -6.69178991e-02 8.80712861e-02 7.46883476e-02 | -6.69178991e-02 8.80712861e-02 7.46883476e-02 3 8.59979666e-02 -4.14457682e-02 6.82086859e-02 | 8.59979666e-02 -4.14457682e-02 6.82086859e-02 4 6.86002670e-02 5.07401118e-02 -3.59772989e-02 | 6.86002670e-02 5.07401118e-02 -3.59772989e-02 5 -8.76803345e-02 -9.73656297e-02 -1.06919735e-01 | -8.76803345e-02 -9.73656297e-02 -1.06919735e-01 6 -6.69178991e-02 8.80712861e-02 7.46883476e-02 | -6.69178991e-02 8.80712861e-02 7.46883476e-02 7 8.59979666e-02 -4.14457682e-02 6.82086859e-02 | 8.59979666e-02 -4.14457682e-02 6.82086859e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = TTT (Configuration in file "config-He-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 724235.3828059857 2^p V(r_1,...,r_N) = 724235.3828059821 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 | -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 1 7.32357295e+06 -2.80414701e+06 4.36544664e+06 | 7.32357295e+06 -2.80414701e+06 4.36544664e+06 2 -4.23541087e+01 5.28033693e+01 1.19985966e+01 | -4.23541087e+01 5.28033693e+01 1.19985966e+01 3 -7.32351323e+06 2.80410141e+06 -4.36543082e+06 | -7.32351323e+06 2.80410141e+06 -4.36543082e+06 4 -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 | -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 5 7.32357295e+06 -2.80414701e+06 4.36544664e+06 | 7.32357295e+06 -2.80414701e+06 4.36544664e+06 6 -4.23541087e+01 5.28033693e+01 1.19985966e+01 | -4.23541087e+01 5.28033693e+01 1.19985966e+01 7 -7.32351323e+06 2.80410141e+06 -4.36543082e+06 | -7.32351323e+06 2.80410141e+06 -4.36543082e+06 8 -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 | -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 9 7.32357295e+06 -2.80414701e+06 4.36544664e+06 | 7.32357295e+06 -2.80414701e+06 4.36544664e+06 10 -4.23541087e+01 5.28033693e+01 1.19985966e+01 | -4.23541087e+01 5.28033693e+01 1.19985966e+01 11 -7.32351323e+06 2.80410141e+06 -4.36543082e+06 | -7.32351323e+06 2.80410141e+06 -4.36543082e+06 12 -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 | -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 13 7.32357295e+06 -2.80414701e+06 4.36544664e+06 | 7.32357295e+06 -2.80414701e+06 4.36544664e+06 14 -4.23541087e+01 5.28033693e+01 1.19985966e+01 | -4.23541087e+01 5.28033693e+01 1.19985966e+01 15 -7.32351323e+06 2.80410141e+06 -4.36543082e+06 | -7.32351323e+06 2.80410141e+06 -4.36543082e+06 16 -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 | -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 17 7.32357295e+06 -2.80414701e+06 4.36544664e+06 | 7.32357295e+06 -2.80414701e+06 4.36544664e+06 18 -4.23541087e+01 5.28033693e+01 1.19985966e+01 | -4.23541087e+01 5.28033693e+01 1.19985966e+01 19 -7.32351323e+06 2.80410141e+06 -4.36543082e+06 | -7.32351323e+06 2.80410141e+06 -4.36543082e+06 20 -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 | -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 21 7.32357295e+06 -2.80414701e+06 4.36544664e+06 | 7.32357295e+06 -2.80414701e+06 4.36544664e+06 22 -4.23541087e+01 5.28033693e+01 1.19985966e+01 | -4.23541087e+01 5.28033693e+01 1.19985966e+01 23 -7.32351323e+06 2.80410141e+06 -4.36543082e+06 | -7.32351323e+06 2.80410141e+06 -4.36543082e+06 24 -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 | -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 25 7.32357295e+06 -2.80414701e+06 4.36544664e+06 | 7.32357295e+06 -2.80414701e+06 4.36544664e+06 26 -4.23541087e+01 5.28033693e+01 1.19985966e+01 | -4.23541087e+01 5.28033693e+01 1.19985966e+01 27 -7.32351323e+06 2.80410141e+06 -4.36543082e+06 | -7.32351323e+06 2.80410141e+06 -4.36543082e+06 28 -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 | -1.73732026e+01 -7.20748827e+00 -2.78215847e+01 29 7.32357295e+06 -2.80414701e+06 4.36544664e+06 | 7.32357295e+06 -2.80414701e+06 4.36544664e+06 30 -4.23541087e+01 5.28033693e+01 1.19985966e+01 | -4.23541087e+01 5.28033693e+01 1.19985966e+01 31 -7.32351323e+06 2.80410141e+06 -4.36543082e+06 | -7.32351323e+06 2.80410141e+06 -4.36543082e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = TTF (Configuration in file "config-He-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 173.6455280001967 2^p V(r_1,...,r_N) = 173.6455280001965 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.48442848e+02 -3.27183614e+02 -9.69639109e+02 | 2.48442848e+02 -3.27183614e+02 -9.69639109e+02 1 -8.13292275e+02 1.68715843e+02 -1.54617068e+02 | -8.13292275e+02 1.68715843e+02 -1.54617068e+02 2 5.42141502e+02 8.63697890e+01 1.29355240e+03 | 5.42141502e+02 8.63697890e+01 1.29355240e+03 3 2.27079251e+01 7.20979817e+01 -1.69296219e+02 | 2.27079251e+01 7.20979817e+01 -1.69296219e+02 4 2.48442848e+02 -3.27183614e+02 -9.69639109e+02 | 2.48442848e+02 -3.27183614e+02 -9.69639109e+02 5 -8.13292275e+02 1.68715843e+02 -1.54617068e+02 | -8.13292275e+02 1.68715843e+02 -1.54617068e+02 6 5.42141502e+02 8.63697890e+01 1.29355240e+03 | 5.42141502e+02 8.63697890e+01 1.29355240e+03 7 2.27079251e+01 7.20979817e+01 -1.69296219e+02 | 2.27079251e+01 7.20979817e+01 -1.69296219e+02 8 2.48442848e+02 -3.27183614e+02 -9.69639109e+02 | 2.48442848e+02 -3.27183614e+02 -9.69639109e+02 9 -8.13292275e+02 1.68715843e+02 -1.54617068e+02 | -8.13292275e+02 1.68715843e+02 -1.54617068e+02 10 5.42141502e+02 8.63697890e+01 1.29355240e+03 | 5.42141502e+02 8.63697890e+01 1.29355240e+03 11 2.27079251e+01 7.20979817e+01 -1.69296219e+02 | 2.27079251e+01 7.20979817e+01 -1.69296219e+02 12 2.48442848e+02 -3.27183614e+02 -9.69639109e+02 | 2.48442848e+02 -3.27183614e+02 -9.69639109e+02 13 -8.13292275e+02 1.68715843e+02 -1.54617068e+02 | -8.13292275e+02 1.68715843e+02 -1.54617068e+02 14 5.42141502e+02 8.63697890e+01 1.29355240e+03 | 5.42141502e+02 8.63697890e+01 1.29355240e+03 15 2.27079251e+01 7.20979817e+01 -1.69296219e+02 | 2.27079251e+01 7.20979817e+01 -1.69296219e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = TFT (Configuration in file "config-He-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 18390.930653505995 2^p V(r_1,...,r_N) = 18390.93065350604 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.74603350e+04 -3.51378540e+04 -7.32700246e+04 | 1.74603350e+04 -3.51378540e+04 -7.32700246e+04 1 -1.27392462e+05 -6.27146272e+04 2.13282085e+05 | -1.27392462e+05 -6.27146272e+04 2.13282085e+05 2 -1.74861141e+04 3.51115247e+04 7.32574410e+04 | -1.74861141e+04 3.51115247e+04 7.32574410e+04 3 1.27418241e+05 6.27409566e+04 -2.13269501e+05 | 1.27418241e+05 6.27409566e+04 -2.13269501e+05 4 1.74603350e+04 -3.51378540e+04 -7.32700246e+04 | 1.74603350e+04 -3.51378540e+04 -7.32700246e+04 5 -1.27392462e+05 -6.27146272e+04 2.13282085e+05 | -1.27392462e+05 -6.27146272e+04 2.13282085e+05 6 -1.74861141e+04 3.51115247e+04 7.32574410e+04 | -1.74861141e+04 3.51115247e+04 7.32574410e+04 7 1.27418241e+05 6.27409566e+04 -2.13269501e+05 | 1.27418241e+05 6.27409566e+04 -2.13269501e+05 8 1.74603350e+04 -3.51378540e+04 -7.32700246e+04 | 1.74603350e+04 -3.51378540e+04 -7.32700246e+04 9 -1.27392462e+05 -6.27146272e+04 2.13282085e+05 | -1.27392462e+05 -6.27146272e+04 2.13282085e+05 10 -1.74861141e+04 3.51115247e+04 7.32574410e+04 | -1.74861141e+04 3.51115247e+04 7.32574410e+04 11 1.27418241e+05 6.27409566e+04 -2.13269501e+05 | 1.27418241e+05 6.27409566e+04 -2.13269501e+05 12 1.74603350e+04 -3.51378540e+04 -7.32700246e+04 | 1.74603350e+04 -3.51378540e+04 -7.32700246e+04 13 -1.27392462e+05 -6.27146272e+04 2.13282085e+05 | -1.27392462e+05 -6.27146272e+04 2.13282085e+05 14 -1.74861141e+04 3.51115247e+04 7.32574410e+04 | -1.74861141e+04 3.51115247e+04 7.32574410e+04 15 1.27418241e+05 6.27409566e+04 -2.13269501e+05 | 1.27418241e+05 6.27409566e+04 -2.13269501e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = TFF (Configuration in file "config-He-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 20.655701241953313 2^p V(r_1,...,r_N) = 20.655701241953338 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.19890222e+02 -1.55557030e+02 -4.96319739e+01 | 1.19890222e+02 -1.55557030e+02 -4.96319739e+01 1 1.79721649e+02 1.24316492e+02 -3.55084072e+01 | 1.79721649e+02 1.24316492e+02 -3.55084072e+01 2 -3.08318144e+02 3.55077172e+01 5.61477913e+01 | -3.08318144e+02 3.55077172e+01 5.61477913e+01 3 8.70627283e+00 -4.26717920e+00 2.89925898e+01 | 8.70627283e+00 -4.26717920e+00 2.89925898e+01 4 1.19890222e+02 -1.55557030e+02 -4.96319739e+01 | 1.19890222e+02 -1.55557030e+02 -4.96319739e+01 5 1.79721649e+02 1.24316492e+02 -3.55084072e+01 | 1.79721649e+02 1.24316492e+02 -3.55084072e+01 6 -3.08318144e+02 3.55077172e+01 5.61477913e+01 | -3.08318144e+02 3.55077172e+01 5.61477913e+01 7 8.70627283e+00 -4.26717920e+00 2.89925898e+01 | 8.70627283e+00 -4.26717920e+00 2.89925898e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = FTT (Configuration in file "config-He-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5.200564032915634 2^p V(r_1,...,r_N) = 5.2005640329156035 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.73124010e+01 -2.80514471e+01 1.08635720e+01 | -2.73124010e+01 -2.80514471e+01 1.08635720e+01 1 2.62366527e+01 2.80835487e+01 -1.46150860e+01 | 2.62366527e+01 2.80835487e+01 -1.46150860e+01 2 3.06746914e+00 2.49352213e+00 4.27859485e-01 | 3.06746914e+00 2.49352213e+00 4.27859485e-01 3 -1.99172087e+00 -2.52562364e+00 3.32365448e+00 | -1.99172087e+00 -2.52562364e+00 3.32365448e+00 4 -2.73124010e+01 -2.80514471e+01 1.08635720e+01 | -2.73124010e+01 -2.80514471e+01 1.08635720e+01 5 2.62366527e+01 2.80835487e+01 -1.46150860e+01 | 2.62366527e+01 2.80835487e+01 -1.46150860e+01 6 3.06746914e+00 2.49352213e+00 4.27859485e-01 | 3.06746914e+00 2.49352213e+00 4.27859485e-01 7 -1.99172087e+00 -2.52562364e+00 3.32365448e+00 | -1.99172087e+00 -2.52562364e+00 3.32365448e+00 8 -2.73124010e+01 -2.80514471e+01 1.08635720e+01 | -2.73124010e+01 -2.80514471e+01 1.08635720e+01 9 2.62366527e+01 2.80835487e+01 -1.46150860e+01 | 2.62366527e+01 2.80835487e+01 -1.46150860e+01 10 3.06746914e+00 2.49352213e+00 4.27859485e-01 | 3.06746914e+00 2.49352213e+00 4.27859485e-01 11 -1.99172087e+00 -2.52562364e+00 3.32365448e+00 | -1.99172087e+00 -2.52562364e+00 3.32365448e+00 12 -2.73124010e+01 -2.80514471e+01 1.08635720e+01 | -2.73124010e+01 -2.80514471e+01 1.08635720e+01 13 2.62366527e+01 2.80835487e+01 -1.46150860e+01 | 2.62366527e+01 2.80835487e+01 -1.46150860e+01 14 3.06746914e+00 2.49352213e+00 4.27859485e-01 | 3.06746914e+00 2.49352213e+00 4.27859485e-01 15 -1.99172087e+00 -2.52562364e+00 3.32365448e+00 | -1.99172087e+00 -2.52562364e+00 3.32365448e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = FTF (Configuration in file "config-He-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 20.983042056685616 2^p V(r_1,...,r_N) = 20.983042056685605 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.72751591e+02 -1.74984415e+02 -7.01300694e+01 | -1.72751591e+02 -1.74984415e+02 -7.01300694e+01 1 1.83087423e+02 1.95040307e+02 7.47527511e+01 | 1.83087423e+02 1.95040307e+02 7.47527511e+01 2 8.41127719e+01 -3.53628644e+01 -1.34441064e+02 | 8.41127719e+01 -3.53628644e+01 -1.34441064e+02 3 -9.44486039e+01 1.53069724e+01 1.29818382e+02 | -9.44486039e+01 1.53069724e+01 1.29818382e+02 4 -1.72751591e+02 -1.74984415e+02 -7.01300694e+01 | -1.72751591e+02 -1.74984415e+02 -7.01300694e+01 5 1.83087423e+02 1.95040307e+02 7.47527511e+01 | 1.83087423e+02 1.95040307e+02 7.47527511e+01 6 8.41127719e+01 -3.53628644e+01 -1.34441064e+02 | 8.41127719e+01 -3.53628644e+01 -1.34441064e+02 7 -9.44486039e+01 1.53069724e+01 1.29818382e+02 | -9.44486039e+01 1.53069724e+01 1.29818382e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = FFT (Configuration in file "config-He-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 485.85478720856713 2^p V(r_1,...,r_N) = 485.8547872085674 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.39646007e+03 2.03036489e+03 -1.23872930e+04 | -5.39646007e+03 2.03036489e+03 -1.23872930e+04 1 2.56246336e+01 1.38295653e+01 -4.81741929e+01 | 2.56246336e+01 1.38295653e+01 -4.81741929e+01 2 5.22540320e+02 2.49120964e+02 4.48121786e+02 | 5.22540320e+02 2.49120964e+02 4.48121786e+02 3 4.84829512e+03 -2.29331542e+03 1.19873454e+04 | 4.84829512e+03 -2.29331542e+03 1.19873454e+04 4 -5.39646007e+03 2.03036489e+03 -1.23872930e+04 | -5.39646007e+03 2.03036489e+03 -1.23872930e+04 5 2.56246336e+01 1.38295653e+01 -4.81741929e+01 | 2.56246336e+01 1.38295653e+01 -4.81741929e+01 6 5.22540320e+02 2.49120964e+02 4.48121786e+02 | 5.22540320e+02 2.49120964e+02 4.48121786e+02 7 4.84829512e+03 -2.29331542e+03 1.19873454e+04 | 4.84829512e+03 -2.29331542e+03 1.19873454e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hf, PBC = TTT (Configuration in file "config-Hf-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 711003.7323357231 2^p V(r_1,...,r_N) = 711003.7323357128 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.61107351e+05 -1.01267175e+05 9.14978870e+04 | -1.61107351e+05 -1.01267175e+05 9.14978870e+04 1 9.54998311e+04 1.21197056e+05 5.23845489e+04 | 9.54998311e+04 1.21197056e+05 5.23845489e+04 2 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 | 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 3 -1.12692573e+05 1.05414004e+05 -2.22391273e+04 | -1.12692573e+05 1.05414004e+05 -2.22391273e+04 4 -1.61107351e+05 -1.01267175e+05 9.14978870e+04 | -1.61107351e+05 -1.01267175e+05 9.14978870e+04 5 9.54998311e+04 1.21197056e+05 5.23845489e+04 | 9.54998311e+04 1.21197056e+05 5.23845489e+04 6 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 | 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 7 -1.12692573e+05 1.05414004e+05 -2.22391273e+04 | -1.12692573e+05 1.05414004e+05 -2.22391273e+04 8 -1.61107351e+05 -1.01267175e+05 9.14978870e+04 | -1.61107351e+05 -1.01267175e+05 9.14978870e+04 9 9.54998311e+04 1.21197056e+05 5.23845489e+04 | 9.54998311e+04 1.21197056e+05 5.23845489e+04 10 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 | 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 11 -1.12692573e+05 1.05414004e+05 -2.22391273e+04 | -1.12692573e+05 1.05414004e+05 -2.22391273e+04 12 -1.61107351e+05 -1.01267175e+05 9.14978870e+04 | -1.61107351e+05 -1.01267175e+05 9.14978870e+04 13 9.54998311e+04 1.21197056e+05 5.23845489e+04 | 9.54998311e+04 1.21197056e+05 5.23845489e+04 14 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 | 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 15 -1.12692573e+05 1.05414004e+05 -2.22391273e+04 | -1.12692573e+05 1.05414004e+05 -2.22391273e+04 16 -1.61107351e+05 -1.01267175e+05 9.14978870e+04 | -1.61107351e+05 -1.01267175e+05 9.14978870e+04 17 9.54998311e+04 1.21197056e+05 5.23845489e+04 | 9.54998311e+04 1.21197056e+05 5.23845489e+04 18 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 | 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 19 -1.12692573e+05 1.05414004e+05 -2.22391273e+04 | -1.12692573e+05 1.05414004e+05 -2.22391273e+04 20 -1.61107351e+05 -1.01267175e+05 9.14978870e+04 | -1.61107351e+05 -1.01267175e+05 9.14978870e+04 21 9.54998311e+04 1.21197056e+05 5.23845489e+04 | 9.54998311e+04 1.21197056e+05 5.23845489e+04 22 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 | 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 23 -1.12692573e+05 1.05414004e+05 -2.22391273e+04 | -1.12692573e+05 1.05414004e+05 -2.22391273e+04 24 -1.61107351e+05 -1.01267175e+05 9.14978870e+04 | -1.61107351e+05 -1.01267175e+05 9.14978870e+04 25 9.54998311e+04 1.21197056e+05 5.23845489e+04 | 9.54998311e+04 1.21197056e+05 5.23845489e+04 26 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 | 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 27 -1.12692573e+05 1.05414004e+05 -2.22391273e+04 | -1.12692573e+05 1.05414004e+05 -2.22391273e+04 28 -1.61107351e+05 -1.01267175e+05 9.14978870e+04 | -1.61107351e+05 -1.01267175e+05 9.14978870e+04 29 9.54998311e+04 1.21197056e+05 5.23845489e+04 | 9.54998311e+04 1.21197056e+05 5.23845489e+04 30 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 | 1.78300093e+05 -1.25343885e+05 -1.21643309e+05 31 -1.12692573e+05 1.05414004e+05 -2.22391273e+04 | -1.12692573e+05 1.05414004e+05 -2.22391273e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hf, PBC = TTF (Configuration in file "config-Hf-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 339306.04858214787 2^p V(r_1,...,r_N) = 339306.04858214874 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.74722996e+05 -1.12438450e+05 -8.83833823e+04 | 1.74722996e+05 -1.12438450e+05 -8.83833823e+04 1 -9.28025705e+04 1.16082509e+05 -8.12678200e+04 | -9.28025705e+04 1.16082509e+05 -8.12678200e+04 2 -2.19181217e+04 4.24328416e+04 9.20042959e+04 | -2.19181217e+04 4.24328416e+04 9.20042959e+04 3 -6.00023042e+04 -4.60769003e+04 7.76469065e+04 | -6.00023042e+04 -4.60769003e+04 7.76469065e+04 4 1.74722996e+05 -1.12438450e+05 -8.83833823e+04 | 1.74722996e+05 -1.12438450e+05 -8.83833823e+04 5 -9.28025705e+04 1.16082509e+05 -8.12678200e+04 | -9.28025705e+04 1.16082509e+05 -8.12678200e+04 6 -2.19181217e+04 4.24328416e+04 9.20042959e+04 | -2.19181217e+04 4.24328416e+04 9.20042959e+04 7 -6.00023042e+04 -4.60769003e+04 7.76469065e+04 | -6.00023042e+04 -4.60769003e+04 7.76469065e+04 8 1.74722996e+05 -1.12438450e+05 -8.83833823e+04 | 1.74722996e+05 -1.12438450e+05 -8.83833823e+04 9 -9.28025705e+04 1.16082509e+05 -8.12678200e+04 | -9.28025705e+04 1.16082509e+05 -8.12678200e+04 10 -2.19181217e+04 4.24328416e+04 9.20042959e+04 | -2.19181217e+04 4.24328416e+04 9.20042959e+04 11 -6.00023042e+04 -4.60769003e+04 7.76469065e+04 | -6.00023042e+04 -4.60769003e+04 7.76469065e+04 12 1.74722996e+05 -1.12438450e+05 -8.83833823e+04 | 1.74722996e+05 -1.12438450e+05 -8.83833823e+04 13 -9.28025705e+04 1.16082509e+05 -8.12678200e+04 | -9.28025705e+04 1.16082509e+05 -8.12678200e+04 14 -2.19181217e+04 4.24328416e+04 9.20042959e+04 | -2.19181217e+04 4.24328416e+04 9.20042959e+04 15 -6.00023042e+04 -4.60769003e+04 7.76469065e+04 | -6.00023042e+04 -4.60769003e+04 7.76469065e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hf, PBC = TFT (Configuration in file "config-Hf-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 204892.46031369866 2^p V(r_1,...,r_N) = 204892.46031369842 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.38156892e+04 -2.79806650e+04 -8.26135709e+04 | 8.38156892e+04 -2.79806650e+04 -8.26135709e+04 1 5.43276452e+04 4.14137506e+04 2.00943801e+04 | 5.43276452e+04 4.14137506e+04 2.00943801e+04 2 -7.99170426e+04 -3.89649052e+04 1.09860565e+05 | -7.99170426e+04 -3.89649052e+04 1.09860565e+05 3 -5.82262918e+04 2.55318196e+04 -4.73413744e+04 | -5.82262918e+04 2.55318196e+04 -4.73413744e+04 4 8.38156892e+04 -2.79806650e+04 -8.26135709e+04 | 8.38156892e+04 -2.79806650e+04 -8.26135709e+04 5 5.43276452e+04 4.14137506e+04 2.00943801e+04 | 5.43276452e+04 4.14137506e+04 2.00943801e+04 6 -7.99170426e+04 -3.89649052e+04 1.09860565e+05 | -7.99170426e+04 -3.89649052e+04 1.09860565e+05 7 -5.82262918e+04 2.55318196e+04 -4.73413744e+04 | -5.82262918e+04 2.55318196e+04 -4.73413744e+04 8 8.38156892e+04 -2.79806650e+04 -8.26135709e+04 | 8.38156892e+04 -2.79806650e+04 -8.26135709e+04 9 5.43276452e+04 4.14137506e+04 2.00943801e+04 | 5.43276452e+04 4.14137506e+04 2.00943801e+04 10 -7.99170426e+04 -3.89649052e+04 1.09860565e+05 | -7.99170426e+04 -3.89649052e+04 1.09860565e+05 11 -5.82262918e+04 2.55318196e+04 -4.73413744e+04 | -5.82262918e+04 2.55318196e+04 -4.73413744e+04 12 8.38156892e+04 -2.79806650e+04 -8.26135709e+04 | 8.38156892e+04 -2.79806650e+04 -8.26135709e+04 13 5.43276452e+04 4.14137506e+04 2.00943801e+04 | 5.43276452e+04 4.14137506e+04 2.00943801e+04 14 -7.99170426e+04 -3.89649052e+04 1.09860565e+05 | -7.99170426e+04 -3.89649052e+04 1.09860565e+05 15 -5.82262918e+04 2.55318196e+04 -4.73413744e+04 | -5.82262918e+04 2.55318196e+04 -4.73413744e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hf, PBC = TFF (Configuration in file "config-Hf-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 109758.96325061754 2^p V(r_1,...,r_N) = 109758.96325061738 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.68054987e+04 -9.88094588e+04 -8.28639254e+04 | 1.68054987e+04 -9.88094588e+04 -8.28639254e+04 1 -3.57870338e+04 2.89702914e+04 -5.56612792e+04 | -3.57870338e+04 2.89702914e+04 -5.56612792e+04 2 -9.11878539e+04 -9.74934120e+04 4.90076803e+04 | -9.11878539e+04 -9.74934120e+04 4.90076803e+04 3 1.10169389e+05 1.67332579e+05 8.95175242e+04 | 1.10169389e+05 1.67332579e+05 8.95175242e+04 4 1.68054987e+04 -9.88094588e+04 -8.28639254e+04 | 1.68054987e+04 -9.88094588e+04 -8.28639254e+04 5 -3.57870338e+04 2.89702914e+04 -5.56612792e+04 | -3.57870338e+04 2.89702914e+04 -5.56612792e+04 6 -9.11878539e+04 -9.74934120e+04 4.90076803e+04 | -9.11878539e+04 -9.74934120e+04 4.90076803e+04 7 1.10169389e+05 1.67332579e+05 8.95175242e+04 | 1.10169389e+05 1.67332579e+05 8.95175242e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hf, PBC = FTT (Configuration in file "config-Hf-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 199238.53414889332 2^p V(r_1,...,r_N) = 199238.53414889303 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.75371707e+04 -1.40288356e+05 1.22544748e+05 | -2.75371707e+04 -1.40288356e+05 1.22544748e+05 1 2.66535231e+04 3.15692667e+04 -2.91516312e+04 | 2.66535231e+04 3.15692667e+04 -2.91516312e+04 2 2.04789838e+04 -2.93792290e+04 3.91870241e+04 | 2.04789838e+04 -2.93792290e+04 3.91870241e+04 3 -1.95953363e+04 1.38098318e+05 -1.32580141e+05 | -1.95953363e+04 1.38098318e+05 -1.32580141e+05 4 -2.75371707e+04 -1.40288356e+05 1.22544748e+05 | -2.75371707e+04 -1.40288356e+05 1.22544748e+05 5 2.66535231e+04 3.15692667e+04 -2.91516312e+04 | 2.66535231e+04 3.15692667e+04 -2.91516312e+04 6 2.04789838e+04 -2.93792290e+04 3.91870241e+04 | 2.04789838e+04 -2.93792290e+04 3.91870241e+04 7 -1.95953363e+04 1.38098318e+05 -1.32580141e+05 | -1.95953363e+04 1.38098318e+05 -1.32580141e+05 8 -2.75371707e+04 -1.40288356e+05 1.22544748e+05 | -2.75371707e+04 -1.40288356e+05 1.22544748e+05 9 2.66535231e+04 3.15692667e+04 -2.91516312e+04 | 2.66535231e+04 3.15692667e+04 -2.91516312e+04 10 2.04789838e+04 -2.93792290e+04 3.91870241e+04 | 2.04789838e+04 -2.93792290e+04 3.91870241e+04 11 -1.95953363e+04 1.38098318e+05 -1.32580141e+05 | -1.95953363e+04 1.38098318e+05 -1.32580141e+05 12 -2.75371707e+04 -1.40288356e+05 1.22544748e+05 | -2.75371707e+04 -1.40288356e+05 1.22544748e+05 13 2.66535231e+04 3.15692667e+04 -2.91516312e+04 | 2.66535231e+04 3.15692667e+04 -2.91516312e+04 14 2.04789838e+04 -2.93792290e+04 3.91870241e+04 | 2.04789838e+04 -2.93792290e+04 3.91870241e+04 15 -1.95953363e+04 1.38098318e+05 -1.32580141e+05 | -1.95953363e+04 1.38098318e+05 -1.32580141e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hf, PBC = FTF (Configuration in file "config-Hf-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 112856.78224573763 2^p V(r_1,...,r_N) = 112856.78224573737 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.94758139e+04 1.45505254e+05 -1.84972907e+05 | -3.94758139e+04 1.45505254e+05 -1.84972907e+05 1 2.99742584e+04 3.38255010e+04 -4.46408125e+04 | 2.99742584e+04 3.38255010e+04 -4.46408125e+04 2 5.25009990e+04 1.63238603e+02 5.64913103e+04 | 5.25009990e+04 1.63238603e+02 5.64913103e+04 3 -4.29994435e+04 -1.79493994e+05 1.73122409e+05 | -4.29994435e+04 -1.79493994e+05 1.73122409e+05 4 -3.94758139e+04 1.45505254e+05 -1.84972907e+05 | -3.94758139e+04 1.45505254e+05 -1.84972907e+05 5 2.99742584e+04 3.38255010e+04 -4.46408125e+04 | 2.99742584e+04 3.38255010e+04 -4.46408125e+04 6 5.25009990e+04 1.63238603e+02 5.64913103e+04 | 5.25009990e+04 1.63238603e+02 5.64913103e+04 7 -4.29994435e+04 -1.79493994e+05 1.73122409e+05 | -4.29994435e+04 -1.79493994e+05 1.73122409e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hf, PBC = FFT (Configuration in file "config-Hf-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 38376.205448553475 2^p V(r_1,...,r_N) = 38376.20544855347 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.80253948e+04 -2.87747405e+04 2.48529887e+04 | -1.80253948e+04 -2.87747405e+04 2.48529887e+04 1 1.91496412e+04 1.07426681e+04 1.03969355e+04 | 1.91496412e+04 1.07426681e+04 1.03969355e+04 2 3.53605060e+04 -3.04471491e+04 -1.01870247e+04 | 3.53605060e+04 -3.04471491e+04 -1.01870247e+04 3 -3.64847524e+04 4.84792215e+04 -2.50628995e+04 | -3.64847524e+04 4.84792215e+04 -2.50628995e+04 4 -1.80253948e+04 -2.87747405e+04 2.48529887e+04 | -1.80253948e+04 -2.87747405e+04 2.48529887e+04 5 1.91496412e+04 1.07426681e+04 1.03969355e+04 | 1.91496412e+04 1.07426681e+04 1.03969355e+04 6 3.53605060e+04 -3.04471491e+04 -1.01870247e+04 | 3.53605060e+04 -3.04471491e+04 -1.01870247e+04 7 -3.64847524e+04 4.84792215e+04 -2.50628995e+04 | -3.64847524e+04 4.84792215e+04 -2.50628995e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TTT (Configuration in file "config-Hg-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 247.61191065762293 2^p V(r_1,...,r_N) = 247.61191065762804 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.02926975e+01 -8.76443817e+00 1.84326835e+01 | -4.02926975e+01 -8.76443817e+00 1.84326835e+01 1 5.74916869e+01 1.60096353e+01 -4.04892494e+01 | 5.74916869e+01 1.60096353e+01 -4.04892494e+01 2 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 | 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 3 -8.00312548e+01 4.11582381e+01 3.23935647e+01 | -8.00312548e+01 4.11582381e+01 3.23935647e+01 4 -4.02926975e+01 -8.76443817e+00 1.84326835e+01 | -4.02926975e+01 -8.76443817e+00 1.84326835e+01 5 5.74916869e+01 1.60096353e+01 -4.04892494e+01 | 5.74916869e+01 1.60096353e+01 -4.04892494e+01 6 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 | 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 7 -8.00312548e+01 4.11582381e+01 3.23935647e+01 | -8.00312548e+01 4.11582381e+01 3.23935647e+01 8 -4.02926975e+01 -8.76443817e+00 1.84326835e+01 | -4.02926975e+01 -8.76443817e+00 1.84326835e+01 9 5.74916869e+01 1.60096353e+01 -4.04892494e+01 | 5.74916869e+01 1.60096353e+01 -4.04892494e+01 10 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 | 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 11 -8.00312548e+01 4.11582381e+01 3.23935647e+01 | -8.00312548e+01 4.11582381e+01 3.23935647e+01 12 -4.02926975e+01 -8.76443817e+00 1.84326835e+01 | -4.02926975e+01 -8.76443817e+00 1.84326835e+01 13 5.74916869e+01 1.60096353e+01 -4.04892494e+01 | 5.74916869e+01 1.60096353e+01 -4.04892494e+01 14 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 | 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 15 -8.00312548e+01 4.11582381e+01 3.23935647e+01 | -8.00312548e+01 4.11582381e+01 3.23935647e+01 16 -4.02926975e+01 -8.76443817e+00 1.84326835e+01 | -4.02926975e+01 -8.76443817e+00 1.84326835e+01 17 5.74916869e+01 1.60096353e+01 -4.04892494e+01 | 5.74916869e+01 1.60096353e+01 -4.04892494e+01 18 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 | 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 19 -8.00312548e+01 4.11582381e+01 3.23935647e+01 | -8.00312548e+01 4.11582381e+01 3.23935647e+01 20 -4.02926975e+01 -8.76443817e+00 1.84326835e+01 | -4.02926975e+01 -8.76443817e+00 1.84326835e+01 21 5.74916869e+01 1.60096353e+01 -4.04892494e+01 | 5.74916869e+01 1.60096353e+01 -4.04892494e+01 22 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 | 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 23 -8.00312548e+01 4.11582381e+01 3.23935647e+01 | -8.00312548e+01 4.11582381e+01 3.23935647e+01 24 -4.02926975e+01 -8.76443817e+00 1.84326835e+01 | -4.02926975e+01 -8.76443817e+00 1.84326835e+01 25 5.74916869e+01 1.60096353e+01 -4.04892494e+01 | 5.74916869e+01 1.60096353e+01 -4.04892494e+01 26 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 | 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 27 -8.00312548e+01 4.11582381e+01 3.23935647e+01 | -8.00312548e+01 4.11582381e+01 3.23935647e+01 28 -4.02926975e+01 -8.76443817e+00 1.84326835e+01 | -4.02926975e+01 -8.76443817e+00 1.84326835e+01 29 5.74916869e+01 1.60096353e+01 -4.04892494e+01 | 5.74916869e+01 1.60096353e+01 -4.04892494e+01 30 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 | 6.28322654e+01 -4.84034351e+01 -1.03369989e+01 31 -8.00312548e+01 4.11582381e+01 3.23935647e+01 | -8.00312548e+01 4.11582381e+01 3.23935647e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TTF (Configuration in file "config-Hg-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 71.7303335097833 2^p V(r_1,...,r_N) = 71.73033350978291 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.11910417e+01 1.98003555e+01 -1.23135713e+01 | 3.11910417e+01 1.98003555e+01 -1.23135713e+01 1 -2.56285732e+01 -2.07526509e+01 -1.61307782e+01 | -2.56285732e+01 -2.07526509e+01 -1.61307782e+01 2 -4.25734706e+01 -3.33531785e+01 9.41257070e+00 | -4.25734706e+01 -3.33531785e+01 9.41257070e+00 3 3.70110021e+01 3.43054739e+01 1.90317788e+01 | 3.70110021e+01 3.43054739e+01 1.90317788e+01 4 3.11910417e+01 1.98003555e+01 -1.23135713e+01 | 3.11910417e+01 1.98003555e+01 -1.23135713e+01 5 -2.56285732e+01 -2.07526509e+01 -1.61307782e+01 | -2.56285732e+01 -2.07526509e+01 -1.61307782e+01 6 -4.25734706e+01 -3.33531785e+01 9.41257070e+00 | -4.25734706e+01 -3.33531785e+01 9.41257070e+00 7 3.70110021e+01 3.43054739e+01 1.90317788e+01 | 3.70110021e+01 3.43054739e+01 1.90317788e+01 8 3.11910417e+01 1.98003555e+01 -1.23135713e+01 | 3.11910417e+01 1.98003555e+01 -1.23135713e+01 9 -2.56285732e+01 -2.07526509e+01 -1.61307782e+01 | -2.56285732e+01 -2.07526509e+01 -1.61307782e+01 10 -4.25734706e+01 -3.33531785e+01 9.41257070e+00 | -4.25734706e+01 -3.33531785e+01 9.41257070e+00 11 3.70110021e+01 3.43054739e+01 1.90317788e+01 | 3.70110021e+01 3.43054739e+01 1.90317788e+01 12 3.11910417e+01 1.98003555e+01 -1.23135713e+01 | 3.11910417e+01 1.98003555e+01 -1.23135713e+01 13 -2.56285732e+01 -2.07526509e+01 -1.61307782e+01 | -2.56285732e+01 -2.07526509e+01 -1.61307782e+01 14 -4.25734706e+01 -3.33531785e+01 9.41257070e+00 | -4.25734706e+01 -3.33531785e+01 9.41257070e+00 15 3.70110021e+01 3.43054739e+01 1.90317788e+01 | 3.70110021e+01 3.43054739e+01 1.90317788e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TFT (Configuration in file "config-Hg-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 166.53072889172668 2^p V(r_1,...,r_N) = 166.53072889172654 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.19258030e+01 -4.09607008e+01 -3.55490024e+01 | 2.19258030e+01 -4.09607008e+01 -3.55490024e+01 1 1.52140868e+01 1.87019604e+01 -8.62908969e+00 | 1.52140868e+01 1.87019604e+01 -8.62908969e+00 2 -1.58102926e+02 -1.34938592e+02 3.55820501e+01 | -1.58102926e+02 -1.34938592e+02 3.55820501e+01 3 1.20963037e+02 1.57197333e+02 8.59604195e+00 | 1.20963037e+02 1.57197333e+02 8.59604195e+00 4 2.19258030e+01 -4.09607008e+01 -3.55490024e+01 | 2.19258030e+01 -4.09607008e+01 -3.55490024e+01 5 1.52140868e+01 1.87019604e+01 -8.62908969e+00 | 1.52140868e+01 1.87019604e+01 -8.62908969e+00 6 -1.58102926e+02 -1.34938592e+02 3.55820501e+01 | -1.58102926e+02 -1.34938592e+02 3.55820501e+01 7 1.20963037e+02 1.57197333e+02 8.59604195e+00 | 1.20963037e+02 1.57197333e+02 8.59604195e+00 8 2.19258030e+01 -4.09607008e+01 -3.55490024e+01 | 2.19258030e+01 -4.09607008e+01 -3.55490024e+01 9 1.52140868e+01 1.87019604e+01 -8.62908969e+00 | 1.52140868e+01 1.87019604e+01 -8.62908969e+00 10 -1.58102926e+02 -1.34938592e+02 3.55820501e+01 | -1.58102926e+02 -1.34938592e+02 3.55820501e+01 11 1.20963037e+02 1.57197333e+02 8.59604195e+00 | 1.20963037e+02 1.57197333e+02 8.59604195e+00 12 2.19258030e+01 -4.09607008e+01 -3.55490024e+01 | 2.19258030e+01 -4.09607008e+01 -3.55490024e+01 13 1.52140868e+01 1.87019604e+01 -8.62908969e+00 | 1.52140868e+01 1.87019604e+01 -8.62908969e+00 14 -1.58102926e+02 -1.34938592e+02 3.55820501e+01 | -1.58102926e+02 -1.34938592e+02 3.55820501e+01 15 1.20963037e+02 1.57197333e+02 8.59604195e+00 | 1.20963037e+02 1.57197333e+02 8.59604195e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = TFF (Configuration in file "config-Hg-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 22.600717033408554 2^p V(r_1,...,r_N) = 22.600717033408554 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.02686924e+01 -1.24245500e+00 -5.34493104e+01 | 4.02686924e+01 -1.24245500e+00 -5.34493104e+01 1 -9.72987298e+00 9.21628620e+00 -7.60371116e+00 | -9.72987298e+00 9.21628620e+00 -7.60371116e+00 2 -3.91083719e+01 -1.32101738e+01 5.21688105e+01 | -3.91083719e+01 -1.32101738e+01 5.21688105e+01 3 8.56955242e+00 5.23634259e+00 8.88421107e+00 | 8.56955242e+00 5.23634259e+00 8.88421107e+00 4 4.02686924e+01 -1.24245500e+00 -5.34493104e+01 | 4.02686924e+01 -1.24245500e+00 -5.34493104e+01 5 -9.72987298e+00 9.21628620e+00 -7.60371116e+00 | -9.72987298e+00 9.21628620e+00 -7.60371116e+00 6 -3.91083719e+01 -1.32101738e+01 5.21688105e+01 | -3.91083719e+01 -1.32101738e+01 5.21688105e+01 7 8.56955242e+00 5.23634259e+00 8.88421107e+00 | 8.56955242e+00 5.23634259e+00 8.88421107e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = FTT (Configuration in file "config-Hg-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 691.7715013394275 2^p V(r_1,...,r_N) = 691.7715013394234 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.24849660e+01 2.92293718e+01 8.77094186e+01 | -9.24849660e+01 2.92293718e+01 8.77094186e+01 1 7.84226740e+01 6.40326874e-01 -5.71440123e+01 | 7.84226740e+01 6.40326874e-01 -5.71440123e+01 2 9.04869642e+02 8.29454170e+02 -1.63303150e+01 | 9.04869642e+02 8.29454170e+02 -1.63303150e+01 3 -8.90807350e+02 -8.59323869e+02 -1.42350913e+01 | -8.90807350e+02 -8.59323869e+02 -1.42350913e+01 4 -9.24849660e+01 2.92293718e+01 8.77094186e+01 | -9.24849660e+01 2.92293718e+01 8.77094186e+01 5 7.84226740e+01 6.40326874e-01 -5.71440123e+01 | 7.84226740e+01 6.40326874e-01 -5.71440123e+01 6 9.04869642e+02 8.29454170e+02 -1.63303150e+01 | 9.04869642e+02 8.29454170e+02 -1.63303150e+01 7 -8.90807350e+02 -8.59323869e+02 -1.42350913e+01 | -8.90807350e+02 -8.59323869e+02 -1.42350913e+01 8 -9.24849660e+01 2.92293718e+01 8.77094186e+01 | -9.24849660e+01 2.92293718e+01 8.77094186e+01 9 7.84226740e+01 6.40326874e-01 -5.71440123e+01 | 7.84226740e+01 6.40326874e-01 -5.71440123e+01 10 9.04869642e+02 8.29454170e+02 -1.63303150e+01 | 9.04869642e+02 8.29454170e+02 -1.63303150e+01 11 -8.90807350e+02 -8.59323869e+02 -1.42350913e+01 | -8.90807350e+02 -8.59323869e+02 -1.42350913e+01 12 -9.24849660e+01 2.92293718e+01 8.77094186e+01 | -9.24849660e+01 2.92293718e+01 8.77094186e+01 13 7.84226740e+01 6.40326874e-01 -5.71440123e+01 | 7.84226740e+01 6.40326874e-01 -5.71440123e+01 14 9.04869642e+02 8.29454170e+02 -1.63303150e+01 | 9.04869642e+02 8.29454170e+02 -1.63303150e+01 15 -8.90807350e+02 -8.59323869e+02 -1.42350913e+01 | -8.90807350e+02 -8.59323869e+02 -1.42350913e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = FTF (Configuration in file "config-Hg-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 71.76829930597205 2^p V(r_1,...,r_N) = 71.76829930597208 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.37052169e+01 3.44749019e+01 -6.56840711e+01 | -2.37052169e+01 3.44749019e+01 -6.56840711e+01 1 4.46322721e+01 2.43802199e+01 -5.69817639e+01 | 4.46322721e+01 2.43802199e+01 -5.69817639e+01 2 6.66602573e+01 3.07329569e+01 5.29895012e+01 | 6.66602573e+01 3.07329569e+01 5.29895012e+01 3 -8.75873126e+01 -8.95880786e+01 6.96763338e+01 | -8.75873126e+01 -8.95880786e+01 6.96763338e+01 4 -2.37052169e+01 3.44749019e+01 -6.56840711e+01 | -2.37052169e+01 3.44749019e+01 -6.56840711e+01 5 4.46322721e+01 2.43802199e+01 -5.69817639e+01 | 4.46322721e+01 2.43802199e+01 -5.69817639e+01 6 6.66602573e+01 3.07329569e+01 5.29895012e+01 | 6.66602573e+01 3.07329569e+01 5.29895012e+01 7 -8.75873126e+01 -8.95880786e+01 6.96763338e+01 | -8.75873126e+01 -8.95880786e+01 6.96763338e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hg, PBC = FFT (Configuration in file "config-Hg-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 57.39394529118814 2^p V(r_1,...,r_N) = 57.393945291188125 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.41571295e+01 -3.28725145e+01 -1.71739338e+01 | -5.41571295e+01 -3.28725145e+01 -1.71739338e+01 1 6.11162172e+01 8.73463306e+01 -7.98222109e+01 | 6.11162172e+01 8.73463306e+01 -7.98222109e+01 2 1.91250009e+01 -7.60424362e+01 7.90413029e+01 | 1.91250009e+01 -7.60424362e+01 7.90413029e+01 3 -2.60840887e+01 2.15686201e+01 1.79548418e+01 | -2.60840887e+01 2.15686201e+01 1.79548418e+01 4 -5.41571295e+01 -3.28725145e+01 -1.71739338e+01 | -5.41571295e+01 -3.28725145e+01 -1.71739338e+01 5 6.11162172e+01 8.73463306e+01 -7.98222109e+01 | 6.11162172e+01 8.73463306e+01 -7.98222109e+01 6 1.91250009e+01 -7.60424362e+01 7.90413029e+01 | 1.91250009e+01 -7.60424362e+01 7.90413029e+01 7 -2.60840887e+01 2.15686201e+01 1.79548418e+01 | -2.60840887e+01 2.15686201e+01 1.79548418e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ho, PBC = TTT (Configuration in file "config-Ho-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 237603.769328397 2^p V(r_1,...,r_N) = 237603.76932837605 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.12278270e+04 3.50184049e+04 2.97799931e+03 | 1.12278270e+04 3.50184049e+04 2.97799931e+03 1 -1.52991418e+04 7.08968743e+03 -1.33758094e+04 | -1.52991418e+04 7.08968743e+03 -1.33758094e+04 2 -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 | -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 3 1.35343384e+04 -1.73313056e+04 1.24589563e+04 | 1.35343384e+04 -1.73313056e+04 1.24589563e+04 4 1.12278270e+04 3.50184049e+04 2.97799931e+03 | 1.12278270e+04 3.50184049e+04 2.97799931e+03 5 -1.52991418e+04 7.08968743e+03 -1.33758094e+04 | -1.52991418e+04 7.08968743e+03 -1.33758094e+04 6 -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 | -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 7 1.35343384e+04 -1.73313056e+04 1.24589563e+04 | 1.35343384e+04 -1.73313056e+04 1.24589563e+04 8 1.12278270e+04 3.50184049e+04 2.97799931e+03 | 1.12278270e+04 3.50184049e+04 2.97799931e+03 9 -1.52991418e+04 7.08968743e+03 -1.33758094e+04 | -1.52991418e+04 7.08968743e+03 -1.33758094e+04 10 -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 | -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 11 1.35343384e+04 -1.73313056e+04 1.24589563e+04 | 1.35343384e+04 -1.73313056e+04 1.24589563e+04 12 1.12278270e+04 3.50184049e+04 2.97799931e+03 | 1.12278270e+04 3.50184049e+04 2.97799931e+03 13 -1.52991418e+04 7.08968743e+03 -1.33758094e+04 | -1.52991418e+04 7.08968743e+03 -1.33758094e+04 14 -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 | -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 15 1.35343384e+04 -1.73313056e+04 1.24589563e+04 | 1.35343384e+04 -1.73313056e+04 1.24589563e+04 16 1.12278270e+04 3.50184049e+04 2.97799931e+03 | 1.12278270e+04 3.50184049e+04 2.97799931e+03 17 -1.52991418e+04 7.08968743e+03 -1.33758094e+04 | -1.52991418e+04 7.08968743e+03 -1.33758094e+04 18 -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 | -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 19 1.35343384e+04 -1.73313056e+04 1.24589563e+04 | 1.35343384e+04 -1.73313056e+04 1.24589563e+04 20 1.12278270e+04 3.50184049e+04 2.97799931e+03 | 1.12278270e+04 3.50184049e+04 2.97799931e+03 21 -1.52991418e+04 7.08968743e+03 -1.33758094e+04 | -1.52991418e+04 7.08968743e+03 -1.33758094e+04 22 -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 | -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 23 1.35343384e+04 -1.73313056e+04 1.24589563e+04 | 1.35343384e+04 -1.73313056e+04 1.24589563e+04 24 1.12278270e+04 3.50184049e+04 2.97799931e+03 | 1.12278270e+04 3.50184049e+04 2.97799931e+03 25 -1.52991418e+04 7.08968743e+03 -1.33758094e+04 | -1.52991418e+04 7.08968743e+03 -1.33758094e+04 26 -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 | -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 27 1.35343384e+04 -1.73313056e+04 1.24589563e+04 | 1.35343384e+04 -1.73313056e+04 1.24589563e+04 28 1.12278270e+04 3.50184049e+04 2.97799931e+03 | 1.12278270e+04 3.50184049e+04 2.97799931e+03 29 -1.52991418e+04 7.08968743e+03 -1.33758094e+04 | -1.52991418e+04 7.08968743e+03 -1.33758094e+04 30 -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 | -9.46302361e+03 -2.47767867e+04 -2.06114621e+03 31 1.35343384e+04 -1.73313056e+04 1.24589563e+04 | 1.35343384e+04 -1.73313056e+04 1.24589563e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ho, PBC = TTF (Configuration in file "config-Ho-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 73702.11899846917 2^p V(r_1,...,r_N) = 73702.11899846919 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.70122758e+03 -9.32089103e+03 -2.28188233e+04 | 6.70122758e+03 -9.32089103e+03 -2.28188233e+04 1 -3.59851923e+03 7.57993252e+03 -1.63187898e+04 | -3.59851923e+03 7.57993252e+03 -1.63187898e+04 2 1.02787612e+04 1.30711197e+04 1.37745133e+04 | 1.02787612e+04 1.30711197e+04 1.37745133e+04 3 -1.33814696e+04 -1.13301611e+04 2.53630998e+04 | -1.33814696e+04 -1.13301611e+04 2.53630998e+04 4 6.70122758e+03 -9.32089103e+03 -2.28188233e+04 | 6.70122758e+03 -9.32089103e+03 -2.28188233e+04 5 -3.59851923e+03 7.57993252e+03 -1.63187898e+04 | -3.59851923e+03 7.57993252e+03 -1.63187898e+04 6 1.02787612e+04 1.30711197e+04 1.37745133e+04 | 1.02787612e+04 1.30711197e+04 1.37745133e+04 7 -1.33814696e+04 -1.13301611e+04 2.53630998e+04 | -1.33814696e+04 -1.13301611e+04 2.53630998e+04 8 6.70122758e+03 -9.32089103e+03 -2.28188233e+04 | 6.70122758e+03 -9.32089103e+03 -2.28188233e+04 9 -3.59851923e+03 7.57993252e+03 -1.63187898e+04 | -3.59851923e+03 7.57993252e+03 -1.63187898e+04 10 1.02787612e+04 1.30711197e+04 1.37745133e+04 | 1.02787612e+04 1.30711197e+04 1.37745133e+04 11 -1.33814696e+04 -1.13301611e+04 2.53630998e+04 | -1.33814696e+04 -1.13301611e+04 2.53630998e+04 12 6.70122758e+03 -9.32089103e+03 -2.28188233e+04 | 6.70122758e+03 -9.32089103e+03 -2.28188233e+04 13 -3.59851923e+03 7.57993252e+03 -1.63187898e+04 | -3.59851923e+03 7.57993252e+03 -1.63187898e+04 14 1.02787612e+04 1.30711197e+04 1.37745133e+04 | 1.02787612e+04 1.30711197e+04 1.37745133e+04 15 -1.33814696e+04 -1.13301611e+04 2.53630998e+04 | -1.33814696e+04 -1.13301611e+04 2.53630998e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ho, PBC = TFT (Configuration in file "config-Ho-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 108250.55586871879 2^p V(r_1,...,r_N) = 108250.55586871787 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.24655004e+04 -3.03246835e+04 2.17949558e+04 | 1.24655004e+04 -3.03246835e+04 2.17949558e+04 1 -5.01085871e+03 2.99377216e+04 1.55184670e+04 | -5.01085871e+03 2.99377216e+04 1.55184670e+04 2 -3.65172204e+04 -4.88592718e+04 -1.91140624e+04 | -3.65172204e+04 -4.88592718e+04 -1.91140624e+04 3 2.90625787e+04 4.92462338e+04 -1.81993604e+04 | 2.90625787e+04 4.92462338e+04 -1.81993604e+04 4 1.24655004e+04 -3.03246835e+04 2.17949558e+04 | 1.24655004e+04 -3.03246835e+04 2.17949558e+04 5 -5.01085871e+03 2.99377216e+04 1.55184670e+04 | -5.01085871e+03 2.99377216e+04 1.55184670e+04 6 -3.65172204e+04 -4.88592718e+04 -1.91140624e+04 | -3.65172204e+04 -4.88592718e+04 -1.91140624e+04 7 2.90625787e+04 4.92462338e+04 -1.81993604e+04 | 2.90625787e+04 4.92462338e+04 -1.81993604e+04 8 1.24655004e+04 -3.03246835e+04 2.17949558e+04 | 1.24655004e+04 -3.03246835e+04 2.17949558e+04 9 -5.01085871e+03 2.99377216e+04 1.55184670e+04 | -5.01085871e+03 2.99377216e+04 1.55184670e+04 10 -3.65172204e+04 -4.88592718e+04 -1.91140624e+04 | -3.65172204e+04 -4.88592718e+04 -1.91140624e+04 11 2.90625787e+04 4.92462338e+04 -1.81993604e+04 | 2.90625787e+04 4.92462338e+04 -1.81993604e+04 12 1.24655004e+04 -3.03246835e+04 2.17949558e+04 | 1.24655004e+04 -3.03246835e+04 2.17949558e+04 13 -5.01085871e+03 2.99377216e+04 1.55184670e+04 | -5.01085871e+03 2.99377216e+04 1.55184670e+04 14 -3.65172204e+04 -4.88592718e+04 -1.91140624e+04 | -3.65172204e+04 -4.88592718e+04 -1.91140624e+04 15 2.90625787e+04 4.92462338e+04 -1.81993604e+04 | 2.90625787e+04 4.92462338e+04 -1.81993604e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ho, PBC = TFF (Configuration in file "config-Ho-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 42012.71361068218 2^p V(r_1,...,r_N) = 42012.71361068211 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.82181442e+04 -3.53957508e+04 -2.77963126e+04 | -1.82181442e+04 -3.53957508e+04 -2.77963126e+04 1 1.88988426e+04 3.73679934e+04 -2.08538074e+04 | 1.88988426e+04 3.73679934e+04 -2.08538074e+04 2 -1.11573238e+04 -2.95797406e+04 3.01389594e+04 | -1.11573238e+04 -2.95797406e+04 3.01389594e+04 3 1.04766255e+04 2.76074980e+04 1.85111605e+04 | 1.04766255e+04 2.76074980e+04 1.85111605e+04 4 -1.82181442e+04 -3.53957508e+04 -2.77963126e+04 | -1.82181442e+04 -3.53957508e+04 -2.77963126e+04 5 1.88988426e+04 3.73679934e+04 -2.08538074e+04 | 1.88988426e+04 3.73679934e+04 -2.08538074e+04 6 -1.11573238e+04 -2.95797406e+04 3.01389594e+04 | -1.11573238e+04 -2.95797406e+04 3.01389594e+04 7 1.04766255e+04 2.76074980e+04 1.85111605e+04 | 1.04766255e+04 2.76074980e+04 1.85111605e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ho, PBC = FTT (Configuration in file "config-Ho-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 122961.46693364777 2^p V(r_1,...,r_N) = 122961.4669336465 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.30351894e+04 -6.81186515e+04 -9.11916606e+03 | -8.30351894e+04 -6.81186515e+04 -9.11916606e+03 1 8.54894831e+04 8.39441640e+04 -1.75018619e+03 | 8.54894831e+04 8.39441640e+04 -1.75018619e+03 2 1.61560496e+04 -2.64574447e+04 -5.19648004e+03 | 1.61560496e+04 -2.64574447e+04 -5.19648004e+03 3 -1.86103433e+04 1.06319322e+04 1.60658323e+04 | -1.86103433e+04 1.06319322e+04 1.60658323e+04 4 -8.30351894e+04 -6.81186515e+04 -9.11916606e+03 | -8.30351894e+04 -6.81186515e+04 -9.11916606e+03 5 8.54894831e+04 8.39441640e+04 -1.75018619e+03 | 8.54894831e+04 8.39441640e+04 -1.75018619e+03 6 1.61560496e+04 -2.64574447e+04 -5.19648004e+03 | 1.61560496e+04 -2.64574447e+04 -5.19648004e+03 7 -1.86103433e+04 1.06319322e+04 1.60658323e+04 | -1.86103433e+04 1.06319322e+04 1.60658323e+04 8 -8.30351894e+04 -6.81186515e+04 -9.11916606e+03 | -8.30351894e+04 -6.81186515e+04 -9.11916606e+03 9 8.54894831e+04 8.39441640e+04 -1.75018619e+03 | 8.54894831e+04 8.39441640e+04 -1.75018619e+03 10 1.61560496e+04 -2.64574447e+04 -5.19648004e+03 | 1.61560496e+04 -2.64574447e+04 -5.19648004e+03 11 -1.86103433e+04 1.06319322e+04 1.60658323e+04 | -1.86103433e+04 1.06319322e+04 1.60658323e+04 12 -8.30351894e+04 -6.81186515e+04 -9.11916606e+03 | -8.30351894e+04 -6.81186515e+04 -9.11916606e+03 13 8.54894831e+04 8.39441640e+04 -1.75018619e+03 | 8.54894831e+04 8.39441640e+04 -1.75018619e+03 14 1.61560496e+04 -2.64574447e+04 -5.19648004e+03 | 1.61560496e+04 -2.64574447e+04 -5.19648004e+03 15 -1.86103433e+04 1.06319322e+04 1.60658323e+04 | -1.86103433e+04 1.06319322e+04 1.60658323e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ho, PBC = FTF (Configuration in file "config-Ho-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9674.155454612877 2^p V(r_1,...,r_N) = 9674.155454612883 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.98009902e+03 2.35803097e+03 -4.67041452e+03 | -7.98009902e+03 2.35803097e+03 -4.67041452e+03 1 8.12507976e+03 -2.19476696e+03 -3.76377702e+03 | 8.12507976e+03 -2.19476696e+03 -3.76377702e+03 2 5.70129346e+03 -1.91944619e+03 3.93488726e+03 | 5.70129346e+03 -1.91944619e+03 3.93488726e+03 3 -5.84627421e+03 1.75618218e+03 4.49930428e+03 | -5.84627421e+03 1.75618218e+03 4.49930428e+03 4 -7.98009902e+03 2.35803097e+03 -4.67041452e+03 | -7.98009902e+03 2.35803097e+03 -4.67041452e+03 5 8.12507976e+03 -2.19476696e+03 -3.76377702e+03 | 8.12507976e+03 -2.19476696e+03 -3.76377702e+03 6 5.70129346e+03 -1.91944619e+03 3.93488726e+03 | 5.70129346e+03 -1.91944619e+03 3.93488726e+03 7 -5.84627421e+03 1.75618218e+03 4.49930428e+03 | -5.84627421e+03 1.75618218e+03 4.49930428e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ho, PBC = FFT (Configuration in file "config-Ho-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 104475.40542317758 2^p V(r_1,...,r_N) = 104475.40542317755 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.49801001e+04 -5.31149880e+04 -4.20589193e+04 | -5.49801001e+04 -5.31149880e+04 -4.20589193e+04 1 4.59766745e+04 1.30434037e+05 1.02167137e+05 | 4.59766745e+04 1.30434037e+05 1.02167137e+05 2 7.23815991e+04 -1.36965134e+05 -6.81218632e+04 | 7.23815991e+04 -1.36965134e+05 -6.81218632e+04 3 -6.33781735e+04 5.96460849e+04 8.01364597e+03 | -6.33781735e+04 5.96460849e+04 8.01364597e+03 4 -5.49801001e+04 -5.31149880e+04 -4.20589193e+04 | -5.49801001e+04 -5.31149880e+04 -4.20589193e+04 5 4.59766745e+04 1.30434037e+05 1.02167137e+05 | 4.59766745e+04 1.30434037e+05 1.02167137e+05 6 7.23815991e+04 -1.36965134e+05 -6.81218632e+04 | 7.23815991e+04 -1.36965134e+05 -6.81218632e+04 7 -6.33781735e+04 5.96460849e+04 8.01364597e+03 | -6.33781735e+04 5.96460849e+04 8.01364597e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hs, PBC = TTT (Configuration in file "config-Hs-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14808.645200908317 2^p V(r_1,...,r_N) = 14808.645200908488 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.82712770e+02 -1.69623890e+03 -1.33996327e+03 | -9.82712770e+02 -1.69623890e+03 -1.33996327e+03 1 -1.70924697e+03 3.78590743e+02 -1.47197639e+03 | -1.70924697e+03 3.78590743e+02 -1.47197639e+03 2 -1.95839836e+03 2.90850869e+03 8.08495384e+02 | -1.95839836e+03 2.90850869e+03 8.08495384e+02 3 4.65035810e+03 -1.59086053e+03 2.00344428e+03 | 4.65035810e+03 -1.59086053e+03 2.00344428e+03 4 -9.82712770e+02 -1.69623890e+03 -1.33996327e+03 | -9.82712770e+02 -1.69623890e+03 -1.33996327e+03 5 -1.70924697e+03 3.78590743e+02 -1.47197639e+03 | -1.70924697e+03 3.78590743e+02 -1.47197639e+03 6 -1.95839836e+03 2.90850869e+03 8.08495384e+02 | -1.95839836e+03 2.90850869e+03 8.08495384e+02 7 4.65035810e+03 -1.59086053e+03 2.00344428e+03 | 4.65035810e+03 -1.59086053e+03 2.00344428e+03 8 -9.82712770e+02 -1.69623890e+03 -1.33996327e+03 | -9.82712770e+02 -1.69623890e+03 -1.33996327e+03 9 -1.70924697e+03 3.78590743e+02 -1.47197639e+03 | -1.70924697e+03 3.78590743e+02 -1.47197639e+03 10 -1.95839836e+03 2.90850869e+03 8.08495384e+02 | -1.95839836e+03 2.90850869e+03 8.08495384e+02 11 4.65035810e+03 -1.59086053e+03 2.00344428e+03 | 4.65035810e+03 -1.59086053e+03 2.00344428e+03 12 -9.82712770e+02 -1.69623890e+03 -1.33996327e+03 | -9.82712770e+02 -1.69623890e+03 -1.33996327e+03 13 -1.70924697e+03 3.78590743e+02 -1.47197639e+03 | -1.70924697e+03 3.78590743e+02 -1.47197639e+03 14 -1.95839836e+03 2.90850869e+03 8.08495384e+02 | -1.95839836e+03 2.90850869e+03 8.08495384e+02 15 4.65035810e+03 -1.59086053e+03 2.00344428e+03 | 4.65035810e+03 -1.59086053e+03 2.00344428e+03 16 -9.82712770e+02 -1.69623890e+03 -1.33996327e+03 | -9.82712770e+02 -1.69623890e+03 -1.33996327e+03 17 -1.70924697e+03 3.78590743e+02 -1.47197639e+03 | -1.70924697e+03 3.78590743e+02 -1.47197639e+03 18 -1.95839836e+03 2.90850869e+03 8.08495384e+02 | -1.95839836e+03 2.90850869e+03 8.08495384e+02 19 4.65035810e+03 -1.59086053e+03 2.00344428e+03 | 4.65035810e+03 -1.59086053e+03 2.00344428e+03 20 -9.82712770e+02 -1.69623890e+03 -1.33996327e+03 | -9.82712770e+02 -1.69623890e+03 -1.33996327e+03 21 -1.70924697e+03 3.78590743e+02 -1.47197639e+03 | -1.70924697e+03 3.78590743e+02 -1.47197639e+03 22 -1.95839836e+03 2.90850869e+03 8.08495384e+02 | -1.95839836e+03 2.90850869e+03 8.08495384e+02 23 4.65035810e+03 -1.59086053e+03 2.00344428e+03 | 4.65035810e+03 -1.59086053e+03 2.00344428e+03 24 -9.82712770e+02 -1.69623890e+03 -1.33996327e+03 | -9.82712770e+02 -1.69623890e+03 -1.33996327e+03 25 -1.70924697e+03 3.78590743e+02 -1.47197639e+03 | -1.70924697e+03 3.78590743e+02 -1.47197639e+03 26 -1.95839836e+03 2.90850869e+03 8.08495384e+02 | -1.95839836e+03 2.90850869e+03 8.08495384e+02 27 4.65035810e+03 -1.59086053e+03 2.00344428e+03 | 4.65035810e+03 -1.59086053e+03 2.00344428e+03 28 -9.82712770e+02 -1.69623890e+03 -1.33996327e+03 | -9.82712770e+02 -1.69623890e+03 -1.33996327e+03 29 -1.70924697e+03 3.78590743e+02 -1.47197639e+03 | -1.70924697e+03 3.78590743e+02 -1.47197639e+03 30 -1.95839836e+03 2.90850869e+03 8.08495384e+02 | -1.95839836e+03 2.90850869e+03 8.08495384e+02 31 4.65035810e+03 -1.59086053e+03 2.00344428e+03 | 4.65035810e+03 -1.59086053e+03 2.00344428e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hs, PBC = TTF (Configuration in file "config-Hs-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 20318.726100576216 2^p V(r_1,...,r_N) = 20318.726100576143 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.77967865e+03 -6.40186627e+03 -3.71182997e+03 | 5.77967865e+03 -6.40186627e+03 -3.71182997e+03 1 -1.62633399e+04 7.71696246e+03 -1.71794039e+04 | -1.62633399e+04 7.71696246e+03 -1.71794039e+04 2 -3.35327965e+03 -6.50870493e+03 5.96892348e+03 | -3.35327965e+03 -6.50870493e+03 5.96892348e+03 3 1.38369409e+04 5.19360874e+03 1.49223104e+04 | 1.38369409e+04 5.19360874e+03 1.49223104e+04 4 5.77967865e+03 -6.40186627e+03 -3.71182997e+03 | 5.77967865e+03 -6.40186627e+03 -3.71182997e+03 5 -1.62633399e+04 7.71696246e+03 -1.71794039e+04 | -1.62633399e+04 7.71696246e+03 -1.71794039e+04 6 -3.35327965e+03 -6.50870493e+03 5.96892348e+03 | -3.35327965e+03 -6.50870493e+03 5.96892348e+03 7 1.38369409e+04 5.19360874e+03 1.49223104e+04 | 1.38369409e+04 5.19360874e+03 1.49223104e+04 8 5.77967865e+03 -6.40186627e+03 -3.71182997e+03 | 5.77967865e+03 -6.40186627e+03 -3.71182997e+03 9 -1.62633399e+04 7.71696246e+03 -1.71794039e+04 | -1.62633399e+04 7.71696246e+03 -1.71794039e+04 10 -3.35327965e+03 -6.50870493e+03 5.96892348e+03 | -3.35327965e+03 -6.50870493e+03 5.96892348e+03 11 1.38369409e+04 5.19360874e+03 1.49223104e+04 | 1.38369409e+04 5.19360874e+03 1.49223104e+04 12 5.77967865e+03 -6.40186627e+03 -3.71182997e+03 | 5.77967865e+03 -6.40186627e+03 -3.71182997e+03 13 -1.62633399e+04 7.71696246e+03 -1.71794039e+04 | -1.62633399e+04 7.71696246e+03 -1.71794039e+04 14 -3.35327965e+03 -6.50870493e+03 5.96892348e+03 | -3.35327965e+03 -6.50870493e+03 5.96892348e+03 15 1.38369409e+04 5.19360874e+03 1.49223104e+04 | 1.38369409e+04 5.19360874e+03 1.49223104e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hs, PBC = TFT (Configuration in file "config-Hs-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3342.127988185384 2^p V(r_1,...,r_N) = 3342.127988185396 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.05309415e+03 -6.10933788e+02 -8.77072929e+02 | -2.05309415e+03 -6.10933788e+02 -8.77072929e+02 1 -3.26666871e+02 8.12840234e+02 1.23928807e+03 | -3.26666871e+02 8.12840234e+02 1.23928807e+03 2 1.71791691e+03 -6.70048481e+02 9.09950665e+02 | 1.71791691e+03 -6.70048481e+02 9.09950665e+02 3 6.61844112e+02 4.68142035e+02 -1.27216581e+03 | 6.61844112e+02 4.68142035e+02 -1.27216581e+03 4 -2.05309415e+03 -6.10933788e+02 -8.77072929e+02 | -2.05309415e+03 -6.10933788e+02 -8.77072929e+02 5 -3.26666871e+02 8.12840234e+02 1.23928807e+03 | -3.26666871e+02 8.12840234e+02 1.23928807e+03 6 1.71791691e+03 -6.70048481e+02 9.09950665e+02 | 1.71791691e+03 -6.70048481e+02 9.09950665e+02 7 6.61844112e+02 4.68142035e+02 -1.27216581e+03 | 6.61844112e+02 4.68142035e+02 -1.27216581e+03 8 -2.05309415e+03 -6.10933788e+02 -8.77072929e+02 | -2.05309415e+03 -6.10933788e+02 -8.77072929e+02 9 -3.26666871e+02 8.12840234e+02 1.23928807e+03 | -3.26666871e+02 8.12840234e+02 1.23928807e+03 10 1.71791691e+03 -6.70048481e+02 9.09950665e+02 | 1.71791691e+03 -6.70048481e+02 9.09950665e+02 11 6.61844112e+02 4.68142035e+02 -1.27216581e+03 | 6.61844112e+02 4.68142035e+02 -1.27216581e+03 12 -2.05309415e+03 -6.10933788e+02 -8.77072929e+02 | -2.05309415e+03 -6.10933788e+02 -8.77072929e+02 13 -3.26666871e+02 8.12840234e+02 1.23928807e+03 | -3.26666871e+02 8.12840234e+02 1.23928807e+03 14 1.71791691e+03 -6.70048481e+02 9.09950665e+02 | 1.71791691e+03 -6.70048481e+02 9.09950665e+02 15 6.61844112e+02 4.68142035e+02 -1.27216581e+03 | 6.61844112e+02 4.68142035e+02 -1.27216581e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hs, PBC = TFF (Configuration in file "config-Hs-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2913.914237610648 2^p V(r_1,...,r_N) = 2913.91423761065 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.66407330e+02 -2.38743766e+03 -2.75490781e+03 | 2.66407330e+02 -2.38743766e+03 -2.75490781e+03 1 1.67407951e+03 3.37588391e+03 -1.09571515e+03 | 1.67407951e+03 3.37588391e+03 -1.09571515e+03 2 -2.97219151e+03 -2.76866499e+03 2.99543209e+03 | -2.97219151e+03 -2.76866499e+03 2.99543209e+03 3 1.03170467e+03 1.78021874e+03 8.55190866e+02 | 1.03170467e+03 1.78021874e+03 8.55190866e+02 4 2.66407330e+02 -2.38743766e+03 -2.75490781e+03 | 2.66407330e+02 -2.38743766e+03 -2.75490781e+03 5 1.67407951e+03 3.37588391e+03 -1.09571515e+03 | 1.67407951e+03 3.37588391e+03 -1.09571515e+03 6 -2.97219151e+03 -2.76866499e+03 2.99543209e+03 | -2.97219151e+03 -2.76866499e+03 2.99543209e+03 7 1.03170467e+03 1.78021874e+03 8.55190866e+02 | 1.03170467e+03 1.78021874e+03 8.55190866e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hs, PBC = FTT (Configuration in file "config-Hs-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6464.544964611133 2^p V(r_1,...,r_N) = 6464.544964611076 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.53233165e+03 8.60735262e+02 -1.13035023e+03 | -1.53233165e+03 8.60735262e+02 -1.13035023e+03 1 1.97592916e+03 3.23557873e+03 2.00971194e+03 | 1.97592916e+03 3.23557873e+03 2.00971194e+03 2 1.46228868e+03 -3.34432494e+03 -3.48538103e+03 | 1.46228868e+03 -3.34432494e+03 -3.48538103e+03 3 -1.90588618e+03 -7.51989044e+02 2.60601932e+03 | -1.90588618e+03 -7.51989044e+02 2.60601932e+03 4 -1.53233165e+03 8.60735262e+02 -1.13035023e+03 | -1.53233165e+03 8.60735262e+02 -1.13035023e+03 5 1.97592916e+03 3.23557873e+03 2.00971194e+03 | 1.97592916e+03 3.23557873e+03 2.00971194e+03 6 1.46228868e+03 -3.34432494e+03 -3.48538103e+03 | 1.46228868e+03 -3.34432494e+03 -3.48538103e+03 7 -1.90588618e+03 -7.51989044e+02 2.60601932e+03 | -1.90588618e+03 -7.51989044e+02 2.60601932e+03 8 -1.53233165e+03 8.60735262e+02 -1.13035023e+03 | -1.53233165e+03 8.60735262e+02 -1.13035023e+03 9 1.97592916e+03 3.23557873e+03 2.00971194e+03 | 1.97592916e+03 3.23557873e+03 2.00971194e+03 10 1.46228868e+03 -3.34432494e+03 -3.48538103e+03 | 1.46228868e+03 -3.34432494e+03 -3.48538103e+03 11 -1.90588618e+03 -7.51989044e+02 2.60601932e+03 | -1.90588618e+03 -7.51989044e+02 2.60601932e+03 12 -1.53233165e+03 8.60735262e+02 -1.13035023e+03 | -1.53233165e+03 8.60735262e+02 -1.13035023e+03 13 1.97592916e+03 3.23557873e+03 2.00971194e+03 | 1.97592916e+03 3.23557873e+03 2.00971194e+03 14 1.46228868e+03 -3.34432494e+03 -3.48538103e+03 | 1.46228868e+03 -3.34432494e+03 -3.48538103e+03 15 -1.90588618e+03 -7.51989044e+02 2.60601932e+03 | -1.90588618e+03 -7.51989044e+02 2.60601932e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hs, PBC = FTF (Configuration in file "config-Hs-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6415.259009498887 2^p V(r_1,...,r_N) = 6415.2590094988755 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.23006126e+04 1.01440515e+04 -1.90302498e+03 | -1.23006126e+04 1.01440515e+04 -1.90302498e+03 1 1.14785774e+04 -8.40418370e+03 -3.37768587e+03 | 1.14785774e+04 -8.40418370e+03 -3.37768587e+03 2 3.59746152e+03 1.98981887e+03 2.94879251e+03 | 3.59746152e+03 1.98981887e+03 2.94879251e+03 3 -2.77542630e+03 -3.72968665e+03 2.33191834e+03 | -2.77542630e+03 -3.72968665e+03 2.33191834e+03 4 -1.23006126e+04 1.01440515e+04 -1.90302498e+03 | -1.23006126e+04 1.01440515e+04 -1.90302498e+03 5 1.14785774e+04 -8.40418370e+03 -3.37768587e+03 | 1.14785774e+04 -8.40418370e+03 -3.37768587e+03 6 3.59746152e+03 1.98981887e+03 2.94879251e+03 | 3.59746152e+03 1.98981887e+03 2.94879251e+03 7 -2.77542630e+03 -3.72968665e+03 2.33191834e+03 | -2.77542630e+03 -3.72968665e+03 2.33191834e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Hs, PBC = FFT (Configuration in file "config-Hs-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1806.657461151494 2^p V(r_1,...,r_N) = 1806.6574611514936 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.02476277e+03 -2.65110517e+03 1.44446999e+03 | -1.02476277e+03 -2.65110517e+03 1.44446999e+03 1 9.33576897e+02 6.10961976e+02 3.14030867e+02 | 9.33576897e+02 6.10961976e+02 3.14030867e+02 2 1.39078529e+03 -9.00142695e+02 6.28509607e+02 | 1.39078529e+03 -9.00142695e+02 6.28509607e+02 3 -1.29959942e+03 2.94028589e+03 -2.38701046e+03 | -1.29959942e+03 2.94028589e+03 -2.38701046e+03 4 -1.02476277e+03 -2.65110517e+03 1.44446999e+03 | -1.02476277e+03 -2.65110517e+03 1.44446999e+03 5 9.33576897e+02 6.10961976e+02 3.14030867e+02 | 9.33576897e+02 6.10961976e+02 3.14030867e+02 6 1.39078529e+03 -9.00142695e+02 6.28509607e+02 | 1.39078529e+03 -9.00142695e+02 6.28509607e+02 7 -1.29959942e+03 2.94028589e+03 -2.38701046e+03 | -1.29959942e+03 2.94028589e+03 -2.38701046e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = TTT (Configuration in file "config-I-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13783.591762733893 2^p V(r_1,...,r_N) = 13783.591762733598 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.27872998e+02 1.11064149e+03 -1.04241516e+03 | -2.27872998e+02 1.11064149e+03 -1.04241516e+03 1 -3.66466609e+03 -2.02029335e+03 -4.95993578e+03 | -3.66466609e+03 -2.02029335e+03 -4.95993578e+03 2 9.34415596e+02 2.04461831e+03 2.14307176e+03 | 9.34415596e+02 2.04461831e+03 2.14307176e+03 3 2.95812349e+03 -1.13496645e+03 3.85927919e+03 | 2.95812349e+03 -1.13496645e+03 3.85927919e+03 4 -2.27872998e+02 1.11064149e+03 -1.04241516e+03 | -2.27872998e+02 1.11064149e+03 -1.04241516e+03 5 -3.66466609e+03 -2.02029335e+03 -4.95993578e+03 | -3.66466609e+03 -2.02029335e+03 -4.95993578e+03 6 9.34415596e+02 2.04461831e+03 2.14307176e+03 | 9.34415596e+02 2.04461831e+03 2.14307176e+03 7 2.95812349e+03 -1.13496645e+03 3.85927919e+03 | 2.95812349e+03 -1.13496645e+03 3.85927919e+03 8 -2.27872998e+02 1.11064149e+03 -1.04241516e+03 | -2.27872998e+02 1.11064149e+03 -1.04241516e+03 9 -3.66466609e+03 -2.02029335e+03 -4.95993578e+03 | -3.66466609e+03 -2.02029335e+03 -4.95993578e+03 10 9.34415596e+02 2.04461831e+03 2.14307176e+03 | 9.34415596e+02 2.04461831e+03 2.14307176e+03 11 2.95812349e+03 -1.13496645e+03 3.85927919e+03 | 2.95812349e+03 -1.13496645e+03 3.85927919e+03 12 -2.27872998e+02 1.11064149e+03 -1.04241516e+03 | -2.27872998e+02 1.11064149e+03 -1.04241516e+03 13 -3.66466609e+03 -2.02029335e+03 -4.95993578e+03 | -3.66466609e+03 -2.02029335e+03 -4.95993578e+03 14 9.34415596e+02 2.04461831e+03 2.14307176e+03 | 9.34415596e+02 2.04461831e+03 2.14307176e+03 15 2.95812349e+03 -1.13496645e+03 3.85927919e+03 | 2.95812349e+03 -1.13496645e+03 3.85927919e+03 16 -2.27872998e+02 1.11064149e+03 -1.04241516e+03 | -2.27872998e+02 1.11064149e+03 -1.04241516e+03 17 -3.66466609e+03 -2.02029335e+03 -4.95993578e+03 | -3.66466609e+03 -2.02029335e+03 -4.95993578e+03 18 9.34415596e+02 2.04461831e+03 2.14307176e+03 | 9.34415596e+02 2.04461831e+03 2.14307176e+03 19 2.95812349e+03 -1.13496645e+03 3.85927919e+03 | 2.95812349e+03 -1.13496645e+03 3.85927919e+03 20 -2.27872998e+02 1.11064149e+03 -1.04241516e+03 | -2.27872998e+02 1.11064149e+03 -1.04241516e+03 21 -3.66466609e+03 -2.02029335e+03 -4.95993578e+03 | -3.66466609e+03 -2.02029335e+03 -4.95993578e+03 22 9.34415596e+02 2.04461831e+03 2.14307176e+03 | 9.34415596e+02 2.04461831e+03 2.14307176e+03 23 2.95812349e+03 -1.13496645e+03 3.85927919e+03 | 2.95812349e+03 -1.13496645e+03 3.85927919e+03 24 -2.27872998e+02 1.11064149e+03 -1.04241516e+03 | -2.27872998e+02 1.11064149e+03 -1.04241516e+03 25 -3.66466609e+03 -2.02029335e+03 -4.95993578e+03 | -3.66466609e+03 -2.02029335e+03 -4.95993578e+03 26 9.34415596e+02 2.04461831e+03 2.14307176e+03 | 9.34415596e+02 2.04461831e+03 2.14307176e+03 27 2.95812349e+03 -1.13496645e+03 3.85927919e+03 | 2.95812349e+03 -1.13496645e+03 3.85927919e+03 28 -2.27872998e+02 1.11064149e+03 -1.04241516e+03 | -2.27872998e+02 1.11064149e+03 -1.04241516e+03 29 -3.66466609e+03 -2.02029335e+03 -4.95993578e+03 | -3.66466609e+03 -2.02029335e+03 -4.95993578e+03 30 9.34415596e+02 2.04461831e+03 2.14307176e+03 | 9.34415596e+02 2.04461831e+03 2.14307176e+03 31 2.95812349e+03 -1.13496645e+03 3.85927919e+03 | 2.95812349e+03 -1.13496645e+03 3.85927919e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = TTF (Configuration in file "config-I-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10287.995689553474 2^p V(r_1,...,r_N) = 10287.995689553443 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.21349183e+03 -6.94076662e+03 -2.84429738e+03 | -5.21349183e+03 -6.94076662e+03 -2.84429738e+03 1 6.36936080e+03 7.18641829e+03 -4.06377222e+03 | 6.36936080e+03 7.18641829e+03 -4.06377222e+03 2 8.45089566e+02 -2.66865984e+03 3.32354792e+03 | 8.45089566e+02 -2.66865984e+03 3.32354792e+03 3 -2.00095854e+03 2.42300817e+03 3.58452167e+03 | -2.00095854e+03 2.42300817e+03 3.58452167e+03 4 -5.21349183e+03 -6.94076662e+03 -2.84429738e+03 | -5.21349183e+03 -6.94076662e+03 -2.84429738e+03 5 6.36936080e+03 7.18641829e+03 -4.06377222e+03 | 6.36936080e+03 7.18641829e+03 -4.06377222e+03 6 8.45089566e+02 -2.66865984e+03 3.32354792e+03 | 8.45089566e+02 -2.66865984e+03 3.32354792e+03 7 -2.00095854e+03 2.42300817e+03 3.58452167e+03 | -2.00095854e+03 2.42300817e+03 3.58452167e+03 8 -5.21349183e+03 -6.94076662e+03 -2.84429738e+03 | -5.21349183e+03 -6.94076662e+03 -2.84429738e+03 9 6.36936080e+03 7.18641829e+03 -4.06377222e+03 | 6.36936080e+03 7.18641829e+03 -4.06377222e+03 10 8.45089566e+02 -2.66865984e+03 3.32354792e+03 | 8.45089566e+02 -2.66865984e+03 3.32354792e+03 11 -2.00095854e+03 2.42300817e+03 3.58452167e+03 | -2.00095854e+03 2.42300817e+03 3.58452167e+03 12 -5.21349183e+03 -6.94076662e+03 -2.84429738e+03 | -5.21349183e+03 -6.94076662e+03 -2.84429738e+03 13 6.36936080e+03 7.18641829e+03 -4.06377222e+03 | 6.36936080e+03 7.18641829e+03 -4.06377222e+03 14 8.45089566e+02 -2.66865984e+03 3.32354792e+03 | 8.45089566e+02 -2.66865984e+03 3.32354792e+03 15 -2.00095854e+03 2.42300817e+03 3.58452167e+03 | -2.00095854e+03 2.42300817e+03 3.58452167e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = TFT (Configuration in file "config-I-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5284.758928410526 2^p V(r_1,...,r_N) = 5284.758928410526 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.11517098e+02 -1.92647923e+03 -1.32830942e+03 | 6.11517098e+02 -1.92647923e+03 -1.32830942e+03 1 -1.92591471e+03 2.48554842e+03 -3.03189864e+03 | -1.92591471e+03 2.48554842e+03 -3.03189864e+03 2 -4.69538967e+02 -2.29876850e+03 2.07020872e+03 | -4.69538967e+02 -2.29876850e+03 2.07020872e+03 3 1.78393658e+03 1.73969932e+03 2.28999935e+03 | 1.78393658e+03 1.73969932e+03 2.28999935e+03 4 6.11517098e+02 -1.92647923e+03 -1.32830942e+03 | 6.11517098e+02 -1.92647923e+03 -1.32830942e+03 5 -1.92591471e+03 2.48554842e+03 -3.03189864e+03 | -1.92591471e+03 2.48554842e+03 -3.03189864e+03 6 -4.69538967e+02 -2.29876850e+03 2.07020872e+03 | -4.69538967e+02 -2.29876850e+03 2.07020872e+03 7 1.78393658e+03 1.73969932e+03 2.28999935e+03 | 1.78393658e+03 1.73969932e+03 2.28999935e+03 8 6.11517098e+02 -1.92647923e+03 -1.32830942e+03 | 6.11517098e+02 -1.92647923e+03 -1.32830942e+03 9 -1.92591471e+03 2.48554842e+03 -3.03189864e+03 | -1.92591471e+03 2.48554842e+03 -3.03189864e+03 10 -4.69538967e+02 -2.29876850e+03 2.07020872e+03 | -4.69538967e+02 -2.29876850e+03 2.07020872e+03 11 1.78393658e+03 1.73969932e+03 2.28999935e+03 | 1.78393658e+03 1.73969932e+03 2.28999935e+03 12 6.11517098e+02 -1.92647923e+03 -1.32830942e+03 | 6.11517098e+02 -1.92647923e+03 -1.32830942e+03 13 -1.92591471e+03 2.48554842e+03 -3.03189864e+03 | -1.92591471e+03 2.48554842e+03 -3.03189864e+03 14 -4.69538967e+02 -2.29876850e+03 2.07020872e+03 | -4.69538967e+02 -2.29876850e+03 2.07020872e+03 15 1.78393658e+03 1.73969932e+03 2.28999935e+03 | 1.78393658e+03 1.73969932e+03 2.28999935e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = TFF (Configuration in file "config-I-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2001.3267549713428 2^p V(r_1,...,r_N) = 2001.3267549713423 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.35905975e+02 -1.50263545e+03 -6.58635925e+02 | 9.35905975e+02 -1.50263545e+03 -6.58635925e+02 1 -1.86595932e+03 2.59924940e+03 -2.68979210e+03 | -1.86595932e+03 2.59924940e+03 -2.68979210e+03 2 -3.78719685e+02 -1.87333141e+03 1.81791343e+03 | -3.78719685e+02 -1.87333141e+03 1.81791343e+03 3 1.30877303e+03 7.76717460e+02 1.53051459e+03 | 1.30877303e+03 7.76717460e+02 1.53051459e+03 4 9.35905975e+02 -1.50263545e+03 -6.58635925e+02 | 9.35905975e+02 -1.50263545e+03 -6.58635925e+02 5 -1.86595932e+03 2.59924940e+03 -2.68979210e+03 | -1.86595932e+03 2.59924940e+03 -2.68979210e+03 6 -3.78719685e+02 -1.87333141e+03 1.81791343e+03 | -3.78719685e+02 -1.87333141e+03 1.81791343e+03 7 1.30877303e+03 7.76717460e+02 1.53051459e+03 | 1.30877303e+03 7.76717460e+02 1.53051459e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = FTT (Configuration in file "config-I-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 28490.266438960545 2^p V(r_1,...,r_N) = 28490.266438960654 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.69422463e+04 -2.41379771e+04 5.57927227e+03 | -2.69422463e+04 -2.41379771e+04 5.57927227e+03 1 2.55405692e+04 2.51005568e+04 9.13288059e+03 | 2.55405692e+04 2.51005568e+04 9.13288059e+03 2 7.56770298e+03 -4.58240075e+03 -9.10566601e+03 | 7.56770298e+03 -4.58240075e+03 -9.10566601e+03 3 -6.16602586e+03 3.61982106e+03 -5.60648684e+03 | -6.16602586e+03 3.61982106e+03 -5.60648684e+03 4 -2.69422463e+04 -2.41379771e+04 5.57927227e+03 | -2.69422463e+04 -2.41379771e+04 5.57927227e+03 5 2.55405692e+04 2.51005568e+04 9.13288059e+03 | 2.55405692e+04 2.51005568e+04 9.13288059e+03 6 7.56770298e+03 -4.58240075e+03 -9.10566601e+03 | 7.56770298e+03 -4.58240075e+03 -9.10566601e+03 7 -6.16602586e+03 3.61982106e+03 -5.60648684e+03 | -6.16602586e+03 3.61982106e+03 -5.60648684e+03 8 -2.69422463e+04 -2.41379771e+04 5.57927227e+03 | -2.69422463e+04 -2.41379771e+04 5.57927227e+03 9 2.55405692e+04 2.51005568e+04 9.13288059e+03 | 2.55405692e+04 2.51005568e+04 9.13288059e+03 10 7.56770298e+03 -4.58240075e+03 -9.10566601e+03 | 7.56770298e+03 -4.58240075e+03 -9.10566601e+03 11 -6.16602586e+03 3.61982106e+03 -5.60648684e+03 | -6.16602586e+03 3.61982106e+03 -5.60648684e+03 12 -2.69422463e+04 -2.41379771e+04 5.57927227e+03 | -2.69422463e+04 -2.41379771e+04 5.57927227e+03 13 2.55405692e+04 2.51005568e+04 9.13288059e+03 | 2.55405692e+04 2.51005568e+04 9.13288059e+03 14 7.56770298e+03 -4.58240075e+03 -9.10566601e+03 | 7.56770298e+03 -4.58240075e+03 -9.10566601e+03 15 -6.16602586e+03 3.61982106e+03 -5.60648684e+03 | -6.16602586e+03 3.61982106e+03 -5.60648684e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = FTF (Configuration in file "config-I-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1190.0315749327565 2^p V(r_1,...,r_N) = 1190.0315749327556 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.12661459e+03 1.42754939e+02 -7.39026192e+02 | -1.12661459e+03 1.42754939e+02 -7.39026192e+02 1 7.36355462e+02 -1.33123281e+03 -1.30820498e+03 | 7.36355462e+02 -1.33123281e+03 -1.30820498e+03 2 7.40321985e+02 8.66609305e+02 1.49161319e+03 | 7.40321985e+02 8.66609305e+02 1.49161319e+03 3 -3.50062855e+02 3.21868567e+02 5.55617980e+02 | -3.50062855e+02 3.21868567e+02 5.55617980e+02 4 -1.12661459e+03 1.42754939e+02 -7.39026192e+02 | -1.12661459e+03 1.42754939e+02 -7.39026192e+02 5 7.36355462e+02 -1.33123281e+03 -1.30820498e+03 | 7.36355462e+02 -1.33123281e+03 -1.30820498e+03 6 7.40321985e+02 8.66609305e+02 1.49161319e+03 | 7.40321985e+02 8.66609305e+02 1.49161319e+03 7 -3.50062855e+02 3.21868567e+02 5.55617980e+02 | -3.50062855e+02 3.21868567e+02 5.55617980e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = I, PBC = FFT (Configuration in file "config-I-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4499.919820769565 2^p V(r_1,...,r_N) = 4499.919820769565 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.34444080e+03 -5.12063922e+03 -4.47556549e+03 | -2.34444080e+03 -5.12063922e+03 -4.47556549e+03 1 3.50973190e+03 4.74312675e+03 -4.57355790e+03 | 3.50973190e+03 4.74312675e+03 -4.57355790e+03 2 1.26800026e+03 -3.58986377e+03 2.95208727e+03 | 1.26800026e+03 -3.58986377e+03 2.95208727e+03 3 -2.43329136e+03 3.96737625e+03 6.09703612e+03 | -2.43329136e+03 3.96737625e+03 6.09703612e+03 4 -2.34444080e+03 -5.12063922e+03 -4.47556549e+03 | -2.34444080e+03 -5.12063922e+03 -4.47556549e+03 5 3.50973190e+03 4.74312675e+03 -4.57355790e+03 | 3.50973190e+03 4.74312675e+03 -4.57355790e+03 6 1.26800026e+03 -3.58986377e+03 2.95208727e+03 | 1.26800026e+03 -3.58986377e+03 2.95208727e+03 7 -2.43329136e+03 3.96737625e+03 6.09703612e+03 | -2.43329136e+03 3.96737625e+03 6.09703612e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In, PBC = TTT (Configuration in file "config-In-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10984.70356718746 2^p V(r_1,...,r_N) = 10984.703567187558 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.21308998e+03 -9.22498408e+02 3.91342600e+02 | -2.21308998e+03 -9.22498408e+02 3.91342600e+02 1 2.55347686e+03 7.54044785e+02 1.14198925e+03 | 2.55347686e+03 7.54044785e+02 1.14198925e+03 2 2.76089480e+03 1.97593530e+03 -4.62951427e+02 | 2.76089480e+03 1.97593530e+03 -4.62951427e+02 3 -3.10128168e+03 -1.80748168e+03 -1.07038043e+03 | -3.10128168e+03 -1.80748168e+03 -1.07038043e+03 4 -2.21308998e+03 -9.22498408e+02 3.91342600e+02 | -2.21308998e+03 -9.22498408e+02 3.91342600e+02 5 2.55347686e+03 7.54044785e+02 1.14198925e+03 | 2.55347686e+03 7.54044785e+02 1.14198925e+03 6 2.76089480e+03 1.97593530e+03 -4.62951427e+02 | 2.76089480e+03 1.97593530e+03 -4.62951427e+02 7 -3.10128168e+03 -1.80748168e+03 -1.07038043e+03 | -3.10128168e+03 -1.80748168e+03 -1.07038043e+03 8 -2.21308998e+03 -9.22498408e+02 3.91342600e+02 | -2.21308998e+03 -9.22498408e+02 3.91342600e+02 9 2.55347686e+03 7.54044785e+02 1.14198925e+03 | 2.55347686e+03 7.54044785e+02 1.14198925e+03 10 2.76089480e+03 1.97593530e+03 -4.62951427e+02 | 2.76089480e+03 1.97593530e+03 -4.62951427e+02 11 -3.10128168e+03 -1.80748168e+03 -1.07038043e+03 | -3.10128168e+03 -1.80748168e+03 -1.07038043e+03 12 -2.21308998e+03 -9.22498408e+02 3.91342600e+02 | -2.21308998e+03 -9.22498408e+02 3.91342600e+02 13 2.55347686e+03 7.54044785e+02 1.14198925e+03 | 2.55347686e+03 7.54044785e+02 1.14198925e+03 14 2.76089480e+03 1.97593530e+03 -4.62951427e+02 | 2.76089480e+03 1.97593530e+03 -4.62951427e+02 15 -3.10128168e+03 -1.80748168e+03 -1.07038043e+03 | -3.10128168e+03 -1.80748168e+03 -1.07038043e+03 16 -2.21308998e+03 -9.22498408e+02 3.91342600e+02 | -2.21308998e+03 -9.22498408e+02 3.91342600e+02 17 2.55347686e+03 7.54044785e+02 1.14198925e+03 | 2.55347686e+03 7.54044785e+02 1.14198925e+03 18 2.76089480e+03 1.97593530e+03 -4.62951427e+02 | 2.76089480e+03 1.97593530e+03 -4.62951427e+02 19 -3.10128168e+03 -1.80748168e+03 -1.07038043e+03 | -3.10128168e+03 -1.80748168e+03 -1.07038043e+03 20 -2.21308998e+03 -9.22498408e+02 3.91342600e+02 | -2.21308998e+03 -9.22498408e+02 3.91342600e+02 21 2.55347686e+03 7.54044785e+02 1.14198925e+03 | 2.55347686e+03 7.54044785e+02 1.14198925e+03 22 2.76089480e+03 1.97593530e+03 -4.62951427e+02 | 2.76089480e+03 1.97593530e+03 -4.62951427e+02 23 -3.10128168e+03 -1.80748168e+03 -1.07038043e+03 | -3.10128168e+03 -1.80748168e+03 -1.07038043e+03 24 -2.21308998e+03 -9.22498408e+02 3.91342600e+02 | -2.21308998e+03 -9.22498408e+02 3.91342600e+02 25 2.55347686e+03 7.54044785e+02 1.14198925e+03 | 2.55347686e+03 7.54044785e+02 1.14198925e+03 26 2.76089480e+03 1.97593530e+03 -4.62951427e+02 | 2.76089480e+03 1.97593530e+03 -4.62951427e+02 27 -3.10128168e+03 -1.80748168e+03 -1.07038043e+03 | -3.10128168e+03 -1.80748168e+03 -1.07038043e+03 28 -2.21308998e+03 -9.22498408e+02 3.91342600e+02 | -2.21308998e+03 -9.22498408e+02 3.91342600e+02 29 2.55347686e+03 7.54044785e+02 1.14198925e+03 | 2.55347686e+03 7.54044785e+02 1.14198925e+03 30 2.76089480e+03 1.97593530e+03 -4.62951427e+02 | 2.76089480e+03 1.97593530e+03 -4.62951427e+02 31 -3.10128168e+03 -1.80748168e+03 -1.07038043e+03 | -3.10128168e+03 -1.80748168e+03 -1.07038043e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In, PBC = TTF (Configuration in file "config-In-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10813.3973882056 2^p V(r_1,...,r_N) = 10813.397388205563 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.56945473e+03 -3.45433791e+03 -3.29245327e+03 | -4.56945473e+03 -3.45433791e+03 -3.29245327e+03 1 -6.17294714e+02 4.71042874e+03 -6.01415640e+03 | -6.17294714e+02 4.71042874e+03 -6.01415640e+03 2 4.72150891e+02 -3.45011949e+03 3.51049893e+03 | 4.72150891e+02 -3.45011949e+03 3.51049893e+03 3 4.71459856e+03 2.19402866e+03 5.79611074e+03 | 4.71459856e+03 2.19402866e+03 5.79611074e+03 4 -4.56945473e+03 -3.45433791e+03 -3.29245327e+03 | -4.56945473e+03 -3.45433791e+03 -3.29245327e+03 5 -6.17294714e+02 4.71042874e+03 -6.01415640e+03 | -6.17294714e+02 4.71042874e+03 -6.01415640e+03 6 4.72150891e+02 -3.45011949e+03 3.51049893e+03 | 4.72150891e+02 -3.45011949e+03 3.51049893e+03 7 4.71459856e+03 2.19402866e+03 5.79611074e+03 | 4.71459856e+03 2.19402866e+03 5.79611074e+03 8 -4.56945473e+03 -3.45433791e+03 -3.29245327e+03 | -4.56945473e+03 -3.45433791e+03 -3.29245327e+03 9 -6.17294714e+02 4.71042874e+03 -6.01415640e+03 | -6.17294714e+02 4.71042874e+03 -6.01415640e+03 10 4.72150891e+02 -3.45011949e+03 3.51049893e+03 | 4.72150891e+02 -3.45011949e+03 3.51049893e+03 11 4.71459856e+03 2.19402866e+03 5.79611074e+03 | 4.71459856e+03 2.19402866e+03 5.79611074e+03 12 -4.56945473e+03 -3.45433791e+03 -3.29245327e+03 | -4.56945473e+03 -3.45433791e+03 -3.29245327e+03 13 -6.17294714e+02 4.71042874e+03 -6.01415640e+03 | -6.17294714e+02 4.71042874e+03 -6.01415640e+03 14 4.72150891e+02 -3.45011949e+03 3.51049893e+03 | 4.72150891e+02 -3.45011949e+03 3.51049893e+03 15 4.71459856e+03 2.19402866e+03 5.79611074e+03 | 4.71459856e+03 2.19402866e+03 5.79611074e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In, PBC = TFT (Configuration in file "config-In-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1655.1639111797695 2^p V(r_1,...,r_N) = 1655.16391117976 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.61344743e+02 -2.45266170e+02 -1.31562940e+02 | -2.61344743e+02 -2.45266170e+02 -1.31562940e+02 1 8.03261745e+02 4.03554621e+02 -1.06374104e+03 | 8.03261745e+02 4.03554621e+02 -1.06374104e+03 2 3.54607138e+02 -4.91032225e+02 2.83856501e+02 | 3.54607138e+02 -4.91032225e+02 2.83856501e+02 3 -8.96524140e+02 3.32743774e+02 9.11447481e+02 | -8.96524140e+02 3.32743774e+02 9.11447481e+02 4 -2.61344743e+02 -2.45266170e+02 -1.31562940e+02 | -2.61344743e+02 -2.45266170e+02 -1.31562940e+02 5 8.03261745e+02 4.03554621e+02 -1.06374104e+03 | 8.03261745e+02 4.03554621e+02 -1.06374104e+03 6 3.54607138e+02 -4.91032225e+02 2.83856501e+02 | 3.54607138e+02 -4.91032225e+02 2.83856501e+02 7 -8.96524140e+02 3.32743774e+02 9.11447481e+02 | -8.96524140e+02 3.32743774e+02 9.11447481e+02 8 -2.61344743e+02 -2.45266170e+02 -1.31562940e+02 | -2.61344743e+02 -2.45266170e+02 -1.31562940e+02 9 8.03261745e+02 4.03554621e+02 -1.06374104e+03 | 8.03261745e+02 4.03554621e+02 -1.06374104e+03 10 3.54607138e+02 -4.91032225e+02 2.83856501e+02 | 3.54607138e+02 -4.91032225e+02 2.83856501e+02 11 -8.96524140e+02 3.32743774e+02 9.11447481e+02 | -8.96524140e+02 3.32743774e+02 9.11447481e+02 12 -2.61344743e+02 -2.45266170e+02 -1.31562940e+02 | -2.61344743e+02 -2.45266170e+02 -1.31562940e+02 13 8.03261745e+02 4.03554621e+02 -1.06374104e+03 | 8.03261745e+02 4.03554621e+02 -1.06374104e+03 14 3.54607138e+02 -4.91032225e+02 2.83856501e+02 | 3.54607138e+02 -4.91032225e+02 2.83856501e+02 15 -8.96524140e+02 3.32743774e+02 9.11447481e+02 | -8.96524140e+02 3.32743774e+02 9.11447481e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In, PBC = TFF (Configuration in file "config-In-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2069.9263527619228 2^p V(r_1,...,r_N) = 2069.9263527619255 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.06477021e+03 -8.26816605e+02 -1.57658973e+03 | -1.06477021e+03 -8.26816605e+02 -1.57658973e+03 1 4.81175146e+02 2.15050143e+03 -1.92300119e+03 | 4.81175146e+02 2.15050143e+03 -1.92300119e+03 2 1.84169990e+03 -2.79522150e+03 2.30756414e+03 | 1.84169990e+03 -2.79522150e+03 2.30756414e+03 3 -1.25810483e+03 1.47153667e+03 1.19202678e+03 | -1.25810483e+03 1.47153667e+03 1.19202678e+03 4 -1.06477021e+03 -8.26816605e+02 -1.57658973e+03 | -1.06477021e+03 -8.26816605e+02 -1.57658973e+03 5 4.81175146e+02 2.15050143e+03 -1.92300119e+03 | 4.81175146e+02 2.15050143e+03 -1.92300119e+03 6 1.84169990e+03 -2.79522150e+03 2.30756414e+03 | 1.84169990e+03 -2.79522150e+03 2.30756414e+03 7 -1.25810483e+03 1.47153667e+03 1.19202678e+03 | -1.25810483e+03 1.47153667e+03 1.19202678e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In, PBC = FTT (Configuration in file "config-In-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9172.135683618699 2^p V(r_1,...,r_N) = 9172.135683618764 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.75093776e+03 -5.26729891e+03 1.11545242e+03 | -3.75093776e+03 -5.26729891e+03 1.11545242e+03 1 3.04412505e+03 6.64112748e+03 -3.69891956e+03 | 3.04412505e+03 6.64112748e+03 -3.69891956e+03 2 1.88113032e+03 -4.50189137e+03 4.20394114e+03 | 1.88113032e+03 -4.50189137e+03 4.20394114e+03 3 -1.17431760e+03 3.12806280e+03 -1.62047401e+03 | -1.17431760e+03 3.12806280e+03 -1.62047401e+03 4 -3.75093776e+03 -5.26729891e+03 1.11545242e+03 | -3.75093776e+03 -5.26729891e+03 1.11545242e+03 5 3.04412505e+03 6.64112748e+03 -3.69891956e+03 | 3.04412505e+03 6.64112748e+03 -3.69891956e+03 6 1.88113032e+03 -4.50189137e+03 4.20394114e+03 | 1.88113032e+03 -4.50189137e+03 4.20394114e+03 7 -1.17431760e+03 3.12806280e+03 -1.62047401e+03 | -1.17431760e+03 3.12806280e+03 -1.62047401e+03 8 -3.75093776e+03 -5.26729891e+03 1.11545242e+03 | -3.75093776e+03 -5.26729891e+03 1.11545242e+03 9 3.04412505e+03 6.64112748e+03 -3.69891956e+03 | 3.04412505e+03 6.64112748e+03 -3.69891956e+03 10 1.88113032e+03 -4.50189137e+03 4.20394114e+03 | 1.88113032e+03 -4.50189137e+03 4.20394114e+03 11 -1.17431760e+03 3.12806280e+03 -1.62047401e+03 | -1.17431760e+03 3.12806280e+03 -1.62047401e+03 12 -3.75093776e+03 -5.26729891e+03 1.11545242e+03 | -3.75093776e+03 -5.26729891e+03 1.11545242e+03 13 3.04412505e+03 6.64112748e+03 -3.69891956e+03 | 3.04412505e+03 6.64112748e+03 -3.69891956e+03 14 1.88113032e+03 -4.50189137e+03 4.20394114e+03 | 1.88113032e+03 -4.50189137e+03 4.20394114e+03 15 -1.17431760e+03 3.12806280e+03 -1.62047401e+03 | -1.17431760e+03 3.12806280e+03 -1.62047401e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In, PBC = FTF (Configuration in file "config-In-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1347.9069198956945 2^p V(r_1,...,r_N) = 1347.9069198956947 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.23784884e+03 8.07568970e+02 -1.88837528e+03 | -1.23784884e+03 8.07568970e+02 -1.88837528e+03 1 3.07458861e+02 5.16979278e+02 -9.90033979e+02 | 3.07458861e+02 5.16979278e+02 -9.90033979e+02 2 1.14879077e+03 -3.22092383e+02 1.56278411e+03 | 1.14879077e+03 -3.22092383e+02 1.56278411e+03 3 -2.18400787e+02 -1.00245587e+03 1.31562515e+03 | -2.18400787e+02 -1.00245587e+03 1.31562515e+03 4 -1.23784884e+03 8.07568970e+02 -1.88837528e+03 | -1.23784884e+03 8.07568970e+02 -1.88837528e+03 5 3.07458861e+02 5.16979278e+02 -9.90033979e+02 | 3.07458861e+02 5.16979278e+02 -9.90033979e+02 6 1.14879077e+03 -3.22092383e+02 1.56278411e+03 | 1.14879077e+03 -3.22092383e+02 1.56278411e+03 7 -2.18400787e+02 -1.00245587e+03 1.31562515e+03 | -2.18400787e+02 -1.00245587e+03 1.31562515e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In, PBC = FFT (Configuration in file "config-In-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1931.952083650155 2^p V(r_1,...,r_N) = 1931.9520836501536 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.29023576e+03 -1.07338973e+03 -3.99923815e+02 | -1.29023576e+03 -1.07338973e+03 -3.99923815e+02 1 2.78879330e+03 1.06532613e+03 2.15566089e+03 | 2.78879330e+03 1.06532613e+03 2.15566089e+03 2 1.14847371e+03 -7.62723276e+02 5.10709870e+02 | 1.14847371e+03 -7.62723276e+02 5.10709870e+02 3 -2.64703124e+03 7.70786876e+02 -2.26644694e+03 | -2.64703124e+03 7.70786876e+02 -2.26644694e+03 4 -1.29023576e+03 -1.07338973e+03 -3.99923815e+02 | -1.29023576e+03 -1.07338973e+03 -3.99923815e+02 5 2.78879330e+03 1.06532613e+03 2.15566089e+03 | 2.78879330e+03 1.06532613e+03 2.15566089e+03 6 1.14847371e+03 -7.62723276e+02 5.10709870e+02 | 1.14847371e+03 -7.62723276e+02 5.10709870e+02 7 -2.64703124e+03 7.70786876e+02 -2.26644694e+03 | -2.64703124e+03 7.70786876e+02 -2.26644694e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ir, PBC = TTT (Configuration in file "config-Ir-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 44912.82774786089 2^p V(r_1,...,r_N) = 44912.827747865325 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.33018358e+04 -4.85929902e+03 1.76907475e+04 | 1.33018358e+04 -4.85929902e+03 1.76907475e+04 1 2.44856213e+03 2.96587916e+03 3.31292297e+03 | 2.44856213e+03 2.96587916e+03 3.31292297e+03 2 -1.39180636e+04 -3.06213335e+03 -1.46073865e+04 | -1.39180636e+04 -3.06213335e+03 -1.46073865e+04 3 -1.83233437e+03 4.95555321e+03 -6.39628397e+03 | -1.83233437e+03 4.95555321e+03 -6.39628397e+03 4 1.33018358e+04 -4.85929902e+03 1.76907475e+04 | 1.33018358e+04 -4.85929902e+03 1.76907475e+04 5 2.44856213e+03 2.96587916e+03 3.31292297e+03 | 2.44856213e+03 2.96587916e+03 3.31292297e+03 6 -1.39180636e+04 -3.06213335e+03 -1.46073865e+04 | -1.39180636e+04 -3.06213335e+03 -1.46073865e+04 7 -1.83233437e+03 4.95555321e+03 -6.39628397e+03 | -1.83233437e+03 4.95555321e+03 -6.39628397e+03 8 1.33018358e+04 -4.85929902e+03 1.76907475e+04 | 1.33018358e+04 -4.85929902e+03 1.76907475e+04 9 2.44856213e+03 2.96587916e+03 3.31292297e+03 | 2.44856213e+03 2.96587916e+03 3.31292297e+03 10 -1.39180636e+04 -3.06213335e+03 -1.46073865e+04 | -1.39180636e+04 -3.06213335e+03 -1.46073865e+04 11 -1.83233437e+03 4.95555321e+03 -6.39628397e+03 | -1.83233437e+03 4.95555321e+03 -6.39628397e+03 12 1.33018358e+04 -4.85929902e+03 1.76907475e+04 | 1.33018358e+04 -4.85929902e+03 1.76907475e+04 13 2.44856213e+03 2.96587916e+03 3.31292297e+03 | 2.44856213e+03 2.96587916e+03 3.31292297e+03 14 -1.39180636e+04 -3.06213335e+03 -1.46073865e+04 | -1.39180636e+04 -3.06213335e+03 -1.46073865e+04 15 -1.83233437e+03 4.95555321e+03 -6.39628397e+03 | -1.83233437e+03 4.95555321e+03 -6.39628397e+03 16 1.33018358e+04 -4.85929902e+03 1.76907475e+04 | 1.33018358e+04 -4.85929902e+03 1.76907475e+04 17 2.44856213e+03 2.96587916e+03 3.31292297e+03 | 2.44856213e+03 2.96587916e+03 3.31292297e+03 18 -1.39180636e+04 -3.06213335e+03 -1.46073865e+04 | -1.39180636e+04 -3.06213335e+03 -1.46073865e+04 19 -1.83233437e+03 4.95555321e+03 -6.39628397e+03 | -1.83233437e+03 4.95555321e+03 -6.39628397e+03 20 1.33018358e+04 -4.85929902e+03 1.76907475e+04 | 1.33018358e+04 -4.85929902e+03 1.76907475e+04 21 2.44856213e+03 2.96587916e+03 3.31292297e+03 | 2.44856213e+03 2.96587916e+03 3.31292297e+03 22 -1.39180636e+04 -3.06213335e+03 -1.46073865e+04 | -1.39180636e+04 -3.06213335e+03 -1.46073865e+04 23 -1.83233437e+03 4.95555321e+03 -6.39628397e+03 | -1.83233437e+03 4.95555321e+03 -6.39628397e+03 24 1.33018358e+04 -4.85929902e+03 1.76907475e+04 | 1.33018358e+04 -4.85929902e+03 1.76907475e+04 25 2.44856213e+03 2.96587916e+03 3.31292297e+03 | 2.44856213e+03 2.96587916e+03 3.31292297e+03 26 -1.39180636e+04 -3.06213335e+03 -1.46073865e+04 | -1.39180636e+04 -3.06213335e+03 -1.46073865e+04 27 -1.83233437e+03 4.95555321e+03 -6.39628397e+03 | -1.83233437e+03 4.95555321e+03 -6.39628397e+03 28 1.33018358e+04 -4.85929902e+03 1.76907475e+04 | 1.33018358e+04 -4.85929902e+03 1.76907475e+04 29 2.44856213e+03 2.96587916e+03 3.31292297e+03 | 2.44856213e+03 2.96587916e+03 3.31292297e+03 30 -1.39180636e+04 -3.06213335e+03 -1.46073865e+04 | -1.39180636e+04 -3.06213335e+03 -1.46073865e+04 31 -1.83233437e+03 4.95555321e+03 -6.39628397e+03 | -1.83233437e+03 4.95555321e+03 -6.39628397e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ir, PBC = TTF (Configuration in file "config-Ir-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9207.726823287208 2^p V(r_1,...,r_N) = 9207.726823287168 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.73187904e+03 1.12081494e+03 -1.52906188e+03 | -2.73187904e+03 1.12081494e+03 -1.52906188e+03 1 1.93049272e+03 -1.89560703e+03 -2.01597084e+03 | 1.93049272e+03 -1.89560703e+03 -2.01597084e+03 2 -4.11176911e+03 5.42170952e+03 1.80349546e+03 | -4.11176911e+03 5.42170952e+03 1.80349546e+03 3 4.91315543e+03 -4.64691743e+03 1.74153726e+03 | 4.91315543e+03 -4.64691743e+03 1.74153726e+03 4 -2.73187904e+03 1.12081494e+03 -1.52906188e+03 | -2.73187904e+03 1.12081494e+03 -1.52906188e+03 5 1.93049272e+03 -1.89560703e+03 -2.01597084e+03 | 1.93049272e+03 -1.89560703e+03 -2.01597084e+03 6 -4.11176911e+03 5.42170952e+03 1.80349546e+03 | -4.11176911e+03 5.42170952e+03 1.80349546e+03 7 4.91315543e+03 -4.64691743e+03 1.74153726e+03 | 4.91315543e+03 -4.64691743e+03 1.74153726e+03 8 -2.73187904e+03 1.12081494e+03 -1.52906188e+03 | -2.73187904e+03 1.12081494e+03 -1.52906188e+03 9 1.93049272e+03 -1.89560703e+03 -2.01597084e+03 | 1.93049272e+03 -1.89560703e+03 -2.01597084e+03 10 -4.11176911e+03 5.42170952e+03 1.80349546e+03 | -4.11176911e+03 5.42170952e+03 1.80349546e+03 11 4.91315543e+03 -4.64691743e+03 1.74153726e+03 | 4.91315543e+03 -4.64691743e+03 1.74153726e+03 12 -2.73187904e+03 1.12081494e+03 -1.52906188e+03 | -2.73187904e+03 1.12081494e+03 -1.52906188e+03 13 1.93049272e+03 -1.89560703e+03 -2.01597084e+03 | 1.93049272e+03 -1.89560703e+03 -2.01597084e+03 14 -4.11176911e+03 5.42170952e+03 1.80349546e+03 | -4.11176911e+03 5.42170952e+03 1.80349546e+03 15 4.91315543e+03 -4.64691743e+03 1.74153726e+03 | 4.91315543e+03 -4.64691743e+03 1.74153726e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ir, PBC = TFT (Configuration in file "config-Ir-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14257.857694908074 2^p V(r_1,...,r_N) = 14257.857694908034 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.38913111e+03 -2.86493554e+03 6.19734249e+03 | 4.38913111e+03 -2.86493554e+03 6.19734249e+03 1 4.42770935e+03 4.30898253e+03 6.19908147e+03 | 4.42770935e+03 4.30898253e+03 6.19908147e+03 2 -5.90892522e+03 -4.69069352e+03 -6.87592416e+03 | -5.90892522e+03 -4.69069352e+03 -6.87592416e+03 3 -2.90791525e+03 3.24664653e+03 -5.52049980e+03 | -2.90791525e+03 3.24664653e+03 -5.52049980e+03 4 4.38913111e+03 -2.86493554e+03 6.19734249e+03 | 4.38913111e+03 -2.86493554e+03 6.19734249e+03 5 4.42770935e+03 4.30898253e+03 6.19908147e+03 | 4.42770935e+03 4.30898253e+03 6.19908147e+03 6 -5.90892522e+03 -4.69069352e+03 -6.87592416e+03 | -5.90892522e+03 -4.69069352e+03 -6.87592416e+03 7 -2.90791525e+03 3.24664653e+03 -5.52049980e+03 | -2.90791525e+03 3.24664653e+03 -5.52049980e+03 8 4.38913111e+03 -2.86493554e+03 6.19734249e+03 | 4.38913111e+03 -2.86493554e+03 6.19734249e+03 9 4.42770935e+03 4.30898253e+03 6.19908147e+03 | 4.42770935e+03 4.30898253e+03 6.19908147e+03 10 -5.90892522e+03 -4.69069352e+03 -6.87592416e+03 | -5.90892522e+03 -4.69069352e+03 -6.87592416e+03 11 -2.90791525e+03 3.24664653e+03 -5.52049980e+03 | -2.90791525e+03 3.24664653e+03 -5.52049980e+03 12 4.38913111e+03 -2.86493554e+03 6.19734249e+03 | 4.38913111e+03 -2.86493554e+03 6.19734249e+03 13 4.42770935e+03 4.30898253e+03 6.19908147e+03 | 4.42770935e+03 4.30898253e+03 6.19908147e+03 14 -5.90892522e+03 -4.69069352e+03 -6.87592416e+03 | -5.90892522e+03 -4.69069352e+03 -6.87592416e+03 15 -2.90791525e+03 3.24664653e+03 -5.52049980e+03 | -2.90791525e+03 3.24664653e+03 -5.52049980e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ir, PBC = TFF (Configuration in file "config-Ir-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12688.453234089617 2^p V(r_1,...,r_N) = 12688.453234089606 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.41457730e+03 -9.68164899e+03 -4.09238320e+03 | 7.41457730e+03 -9.68164899e+03 -4.09238320e+03 1 -1.17455485e+04 1.73591272e+04 -1.97760584e+04 | -1.17455485e+04 1.73591272e+04 -1.97760584e+04 2 -3.10519900e+03 -1.27565235e+04 1.47077516e+04 | -3.10519900e+03 -1.27565235e+04 1.47077516e+04 3 7.43617019e+03 5.07904528e+03 9.16068993e+03 | 7.43617019e+03 5.07904528e+03 9.16068993e+03 4 7.41457730e+03 -9.68164899e+03 -4.09238320e+03 | 7.41457730e+03 -9.68164899e+03 -4.09238320e+03 5 -1.17455485e+04 1.73591272e+04 -1.97760584e+04 | -1.17455485e+04 1.73591272e+04 -1.97760584e+04 6 -3.10519900e+03 -1.27565235e+04 1.47077516e+04 | -3.10519900e+03 -1.27565235e+04 1.47077516e+04 7 7.43617019e+03 5.07904528e+03 9.16068993e+03 | 7.43617019e+03 5.07904528e+03 9.16068993e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ir, PBC = FTT (Configuration in file "config-Ir-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 33595.55287819383 2^p V(r_1,...,r_N) = 33595.55287819418 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.50587137e+04 -1.82312557e+04 4.77091967e+03 | -1.50587137e+04 -1.82312557e+04 4.77091967e+03 1 1.10786331e+04 1.29705569e+04 -5.73914017e+03 | 1.10786331e+04 1.29705569e+04 -5.73914017e+03 2 9.19865474e+03 -8.96409221e+03 1.30049488e+04 | 9.19865474e+03 -8.96409221e+03 1.30049488e+04 3 -5.21857416e+03 1.42247910e+04 -1.20367283e+04 | -5.21857416e+03 1.42247910e+04 -1.20367283e+04 4 -1.50587137e+04 -1.82312557e+04 4.77091967e+03 | -1.50587137e+04 -1.82312557e+04 4.77091967e+03 5 1.10786331e+04 1.29705569e+04 -5.73914017e+03 | 1.10786331e+04 1.29705569e+04 -5.73914017e+03 6 9.19865474e+03 -8.96409221e+03 1.30049488e+04 | 9.19865474e+03 -8.96409221e+03 1.30049488e+04 7 -5.21857416e+03 1.42247910e+04 -1.20367283e+04 | -5.21857416e+03 1.42247910e+04 -1.20367283e+04 8 -1.50587137e+04 -1.82312557e+04 4.77091967e+03 | -1.50587137e+04 -1.82312557e+04 4.77091967e+03 9 1.10786331e+04 1.29705569e+04 -5.73914017e+03 | 1.10786331e+04 1.29705569e+04 -5.73914017e+03 10 9.19865474e+03 -8.96409221e+03 1.30049488e+04 | 9.19865474e+03 -8.96409221e+03 1.30049488e+04 11 -5.21857416e+03 1.42247910e+04 -1.20367283e+04 | -5.21857416e+03 1.42247910e+04 -1.20367283e+04 12 -1.50587137e+04 -1.82312557e+04 4.77091967e+03 | -1.50587137e+04 -1.82312557e+04 4.77091967e+03 13 1.10786331e+04 1.29705569e+04 -5.73914017e+03 | 1.10786331e+04 1.29705569e+04 -5.73914017e+03 14 9.19865474e+03 -8.96409221e+03 1.30049488e+04 | 9.19865474e+03 -8.96409221e+03 1.30049488e+04 15 -5.21857416e+03 1.42247910e+04 -1.20367283e+04 | -5.21857416e+03 1.42247910e+04 -1.20367283e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ir, PBC = FTF (Configuration in file "config-Ir-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5978.661275990651 2^p V(r_1,...,r_N) = 5978.661275990648 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.01753839e+03 -3.43314897e+03 -3.93236393e+03 | -7.01753839e+03 -3.43314897e+03 -3.93236393e+03 1 6.29760638e+03 4.50903567e+03 -3.80060321e+03 | 6.29760638e+03 4.50903567e+03 -3.80060321e+03 2 4.70108165e+03 -2.42068628e+03 4.87954446e+03 | 4.70108165e+03 -2.42068628e+03 4.87954446e+03 3 -3.98114965e+03 1.34479958e+03 2.85342268e+03 | -3.98114965e+03 1.34479958e+03 2.85342268e+03 4 -7.01753839e+03 -3.43314897e+03 -3.93236393e+03 | -7.01753839e+03 -3.43314897e+03 -3.93236393e+03 5 6.29760638e+03 4.50903567e+03 -3.80060321e+03 | 6.29760638e+03 4.50903567e+03 -3.80060321e+03 6 4.70108165e+03 -2.42068628e+03 4.87954446e+03 | 4.70108165e+03 -2.42068628e+03 4.87954446e+03 7 -3.98114965e+03 1.34479958e+03 2.85342268e+03 | -3.98114965e+03 1.34479958e+03 2.85342268e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ir, PBC = FFT (Configuration in file "config-Ir-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3235.579839168312 2^p V(r_1,...,r_N) = 3235.579839168313 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.22072391e+03 -3.23951018e+03 -1.38437979e+03 | -2.22072391e+03 -3.23951018e+03 -1.38437979e+03 1 1.87957932e+03 2.41663029e+03 -1.10226542e+03 | 1.87957932e+03 2.41663029e+03 -1.10226542e+03 2 2.32924744e+03 -2.35111054e+03 6.00524779e+02 | 2.32924744e+03 -2.35111054e+03 6.00524779e+02 3 -1.98810285e+03 3.17399043e+03 1.88612043e+03 | -1.98810285e+03 3.17399043e+03 1.88612043e+03 4 -2.22072391e+03 -3.23951018e+03 -1.38437979e+03 | -2.22072391e+03 -3.23951018e+03 -1.38437979e+03 5 1.87957932e+03 2.41663029e+03 -1.10226542e+03 | 1.87957932e+03 2.41663029e+03 -1.10226542e+03 6 2.32924744e+03 -2.35111054e+03 6.00524779e+02 | 2.32924744e+03 -2.35111054e+03 6.00524779e+02 7 -1.98810285e+03 3.17399043e+03 1.88612043e+03 | -1.98810285e+03 3.17399043e+03 1.88612043e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = TTT (Configuration in file "config-K-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 368693.0925541639 2^p V(r_1,...,r_N) = 368693.09255418566 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.14483300e+04 -1.59910878e+04 -1.17885309e+04 | 1.14483300e+04 -1.59910878e+04 -1.17885309e+04 1 2.31567029e+04 3.86590997e+04 -6.77162866e+04 | 2.31567029e+04 3.86590997e+04 -6.77162866e+04 2 2.31262753e+04 -5.22358862e+04 4.28624671e+04 | 2.31262753e+04 -5.22358862e+04 4.28624671e+04 3 -5.77313082e+04 2.95678743e+04 3.66423504e+04 | -5.77313082e+04 2.95678743e+04 3.66423504e+04 4 1.14483300e+04 -1.59910878e+04 -1.17885309e+04 | 1.14483300e+04 -1.59910878e+04 -1.17885309e+04 5 2.31567029e+04 3.86590997e+04 -6.77162866e+04 | 2.31567029e+04 3.86590997e+04 -6.77162866e+04 6 2.31262753e+04 -5.22358862e+04 4.28624671e+04 | 2.31262753e+04 -5.22358862e+04 4.28624671e+04 7 -5.77313082e+04 2.95678743e+04 3.66423504e+04 | -5.77313082e+04 2.95678743e+04 3.66423504e+04 8 1.14483300e+04 -1.59910878e+04 -1.17885309e+04 | 1.14483300e+04 -1.59910878e+04 -1.17885309e+04 9 2.31567029e+04 3.86590997e+04 -6.77162866e+04 | 2.31567029e+04 3.86590997e+04 -6.77162866e+04 10 2.31262753e+04 -5.22358862e+04 4.28624671e+04 | 2.31262753e+04 -5.22358862e+04 4.28624671e+04 11 -5.77313082e+04 2.95678743e+04 3.66423504e+04 | -5.77313082e+04 2.95678743e+04 3.66423504e+04 12 1.14483300e+04 -1.59910878e+04 -1.17885309e+04 | 1.14483300e+04 -1.59910878e+04 -1.17885309e+04 13 2.31567029e+04 3.86590997e+04 -6.77162866e+04 | 2.31567029e+04 3.86590997e+04 -6.77162866e+04 14 2.31262753e+04 -5.22358862e+04 4.28624671e+04 | 2.31262753e+04 -5.22358862e+04 4.28624671e+04 15 -5.77313082e+04 2.95678743e+04 3.66423504e+04 | -5.77313082e+04 2.95678743e+04 3.66423504e+04 16 1.14483300e+04 -1.59910878e+04 -1.17885309e+04 | 1.14483300e+04 -1.59910878e+04 -1.17885309e+04 17 2.31567029e+04 3.86590997e+04 -6.77162866e+04 | 2.31567029e+04 3.86590997e+04 -6.77162866e+04 18 2.31262753e+04 -5.22358862e+04 4.28624671e+04 | 2.31262753e+04 -5.22358862e+04 4.28624671e+04 19 -5.77313082e+04 2.95678743e+04 3.66423504e+04 | -5.77313082e+04 2.95678743e+04 3.66423504e+04 20 1.14483300e+04 -1.59910878e+04 -1.17885309e+04 | 1.14483300e+04 -1.59910878e+04 -1.17885309e+04 21 2.31567029e+04 3.86590997e+04 -6.77162866e+04 | 2.31567029e+04 3.86590997e+04 -6.77162866e+04 22 2.31262753e+04 -5.22358862e+04 4.28624671e+04 | 2.31262753e+04 -5.22358862e+04 4.28624671e+04 23 -5.77313082e+04 2.95678743e+04 3.66423504e+04 | -5.77313082e+04 2.95678743e+04 3.66423504e+04 24 1.14483300e+04 -1.59910878e+04 -1.17885309e+04 | 1.14483300e+04 -1.59910878e+04 -1.17885309e+04 25 2.31567029e+04 3.86590997e+04 -6.77162866e+04 | 2.31567029e+04 3.86590997e+04 -6.77162866e+04 26 2.31262753e+04 -5.22358862e+04 4.28624671e+04 | 2.31262753e+04 -5.22358862e+04 4.28624671e+04 27 -5.77313082e+04 2.95678743e+04 3.66423504e+04 | -5.77313082e+04 2.95678743e+04 3.66423504e+04 28 1.14483300e+04 -1.59910878e+04 -1.17885309e+04 | 1.14483300e+04 -1.59910878e+04 -1.17885309e+04 29 2.31567029e+04 3.86590997e+04 -6.77162866e+04 | 2.31567029e+04 3.86590997e+04 -6.77162866e+04 30 2.31262753e+04 -5.22358862e+04 4.28624671e+04 | 2.31262753e+04 -5.22358862e+04 4.28624671e+04 31 -5.77313082e+04 2.95678743e+04 3.66423504e+04 | -5.77313082e+04 2.95678743e+04 3.66423504e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = TTF (Configuration in file "config-K-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 117407.05852924203 2^p V(r_1,...,r_N) = 117407.05852924281 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.01081993e+04 -4.06658519e+04 -4.13045474e+04 | -2.01081993e+04 -4.06658519e+04 -4.13045474e+04 1 3.73553787e+04 2.08311553e+04 -3.05091106e+04 | 3.73553787e+04 2.08311553e+04 -3.05091106e+04 2 -6.84879935e+03 -1.54995581e+04 1.63798736e+04 | -6.84879935e+03 -1.54995581e+04 1.63798736e+04 3 -1.03983800e+04 3.53342547e+04 5.54337843e+04 | -1.03983800e+04 3.53342547e+04 5.54337843e+04 4 -2.01081993e+04 -4.06658519e+04 -4.13045474e+04 | -2.01081993e+04 -4.06658519e+04 -4.13045474e+04 5 3.73553787e+04 2.08311553e+04 -3.05091106e+04 | 3.73553787e+04 2.08311553e+04 -3.05091106e+04 6 -6.84879935e+03 -1.54995581e+04 1.63798736e+04 | -6.84879935e+03 -1.54995581e+04 1.63798736e+04 7 -1.03983800e+04 3.53342547e+04 5.54337843e+04 | -1.03983800e+04 3.53342547e+04 5.54337843e+04 8 -2.01081993e+04 -4.06658519e+04 -4.13045474e+04 | -2.01081993e+04 -4.06658519e+04 -4.13045474e+04 9 3.73553787e+04 2.08311553e+04 -3.05091106e+04 | 3.73553787e+04 2.08311553e+04 -3.05091106e+04 10 -6.84879935e+03 -1.54995581e+04 1.63798736e+04 | -6.84879935e+03 -1.54995581e+04 1.63798736e+04 11 -1.03983800e+04 3.53342547e+04 5.54337843e+04 | -1.03983800e+04 3.53342547e+04 5.54337843e+04 12 -2.01081993e+04 -4.06658519e+04 -4.13045474e+04 | -2.01081993e+04 -4.06658519e+04 -4.13045474e+04 13 3.73553787e+04 2.08311553e+04 -3.05091106e+04 | 3.73553787e+04 2.08311553e+04 -3.05091106e+04 14 -6.84879935e+03 -1.54995581e+04 1.63798736e+04 | -6.84879935e+03 -1.54995581e+04 1.63798736e+04 15 -1.03983800e+04 3.53342547e+04 5.54337843e+04 | -1.03983800e+04 3.53342547e+04 5.54337843e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = TFT (Configuration in file "config-K-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 392389.64267485717 2^p V(r_1,...,r_N) = 392389.6426748582 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.32092508e+04 -3.02172178e+05 -1.90854316e+05 | 2.32092508e+04 -3.02172178e+05 -1.90854316e+05 1 7.14235660e+04 9.08169881e+04 -3.78031269e+04 | 7.14235660e+04 9.08169881e+04 -3.78031269e+04 2 -1.16272540e+05 -1.44823017e+05 4.72620751e+04 | -1.16272540e+05 -1.44823017e+05 4.72620751e+04 3 2.16397235e+04 3.56178208e+05 1.81395368e+05 | 2.16397235e+04 3.56178208e+05 1.81395368e+05 4 2.32092508e+04 -3.02172178e+05 -1.90854316e+05 | 2.32092508e+04 -3.02172178e+05 -1.90854316e+05 5 7.14235660e+04 9.08169881e+04 -3.78031269e+04 | 7.14235660e+04 9.08169881e+04 -3.78031269e+04 6 -1.16272540e+05 -1.44823017e+05 4.72620751e+04 | -1.16272540e+05 -1.44823017e+05 4.72620751e+04 7 2.16397235e+04 3.56178208e+05 1.81395368e+05 | 2.16397235e+04 3.56178208e+05 1.81395368e+05 8 2.32092508e+04 -3.02172178e+05 -1.90854316e+05 | 2.32092508e+04 -3.02172178e+05 -1.90854316e+05 9 7.14235660e+04 9.08169881e+04 -3.78031269e+04 | 7.14235660e+04 9.08169881e+04 -3.78031269e+04 10 -1.16272540e+05 -1.44823017e+05 4.72620751e+04 | -1.16272540e+05 -1.44823017e+05 4.72620751e+04 11 2.16397235e+04 3.56178208e+05 1.81395368e+05 | 2.16397235e+04 3.56178208e+05 1.81395368e+05 12 2.32092508e+04 -3.02172178e+05 -1.90854316e+05 | 2.32092508e+04 -3.02172178e+05 -1.90854316e+05 13 7.14235660e+04 9.08169881e+04 -3.78031269e+04 | 7.14235660e+04 9.08169881e+04 -3.78031269e+04 14 -1.16272540e+05 -1.44823017e+05 4.72620751e+04 | -1.16272540e+05 -1.44823017e+05 4.72620751e+04 15 2.16397235e+04 3.56178208e+05 1.81395368e+05 | 2.16397235e+04 3.56178208e+05 1.81395368e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = TFF (Configuration in file "config-K-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 264808.1368316821 2^p V(r_1,...,r_N) = 264808.1368316822 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.42980714e+05 -2.29595919e+05 -1.96197585e+05 | -2.42980714e+05 -2.29595919e+05 -1.96197585e+05 1 2.07170024e+05 2.45119662e+05 -2.38031319e+05 | 2.07170024e+05 2.45119662e+05 -2.38031319e+05 2 1.86668327e+05 -2.25788346e+05 2.45816671e+05 | 1.86668327e+05 -2.25788346e+05 2.45816671e+05 3 -1.50857638e+05 2.10264603e+05 1.88412233e+05 | -1.50857638e+05 2.10264603e+05 1.88412233e+05 4 -2.42980714e+05 -2.29595919e+05 -1.96197585e+05 | -2.42980714e+05 -2.29595919e+05 -1.96197585e+05 5 2.07170024e+05 2.45119662e+05 -2.38031319e+05 | 2.07170024e+05 2.45119662e+05 -2.38031319e+05 6 1.86668327e+05 -2.25788346e+05 2.45816671e+05 | 1.86668327e+05 -2.25788346e+05 2.45816671e+05 7 -1.50857638e+05 2.10264603e+05 1.88412233e+05 | -1.50857638e+05 2.10264603e+05 1.88412233e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = FTT (Configuration in file "config-K-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 144608.74741450069 2^p V(r_1,...,r_N) = 144608.7474145018 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.08217560e+04 5.82131022e+04 -4.63852411e+04 | -3.08217560e+04 5.82131022e+04 -4.63852411e+04 1 5.23495845e+04 -2.23386712e+04 4.60039080e+04 | 5.23495845e+04 -2.23386712e+04 4.60039080e+04 2 2.10046962e+04 1.99816638e+04 -1.48775464e+04 | 2.10046962e+04 1.99816638e+04 -1.48775464e+04 3 -4.25325248e+04 -5.58560948e+04 1.52588794e+04 | -4.25325248e+04 -5.58560948e+04 1.52588794e+04 4 -3.08217560e+04 5.82131022e+04 -4.63852411e+04 | -3.08217560e+04 5.82131022e+04 -4.63852411e+04 5 5.23495845e+04 -2.23386712e+04 4.60039080e+04 | 5.23495845e+04 -2.23386712e+04 4.60039080e+04 6 2.10046962e+04 1.99816638e+04 -1.48775464e+04 | 2.10046962e+04 1.99816638e+04 -1.48775464e+04 7 -4.25325248e+04 -5.58560948e+04 1.52588794e+04 | -4.25325248e+04 -5.58560948e+04 1.52588794e+04 8 -3.08217560e+04 5.82131022e+04 -4.63852411e+04 | -3.08217560e+04 5.82131022e+04 -4.63852411e+04 9 5.23495845e+04 -2.23386712e+04 4.60039080e+04 | 5.23495845e+04 -2.23386712e+04 4.60039080e+04 10 2.10046962e+04 1.99816638e+04 -1.48775464e+04 | 2.10046962e+04 1.99816638e+04 -1.48775464e+04 11 -4.25325248e+04 -5.58560948e+04 1.52588794e+04 | -4.25325248e+04 -5.58560948e+04 1.52588794e+04 12 -3.08217560e+04 5.82131022e+04 -4.63852411e+04 | -3.08217560e+04 5.82131022e+04 -4.63852411e+04 13 5.23495845e+04 -2.23386712e+04 4.60039080e+04 | 5.23495845e+04 -2.23386712e+04 4.60039080e+04 14 2.10046962e+04 1.99816638e+04 -1.48775464e+04 | 2.10046962e+04 1.99816638e+04 -1.48775464e+04 15 -4.25325248e+04 -5.58560948e+04 1.52588794e+04 | -4.25325248e+04 -5.58560948e+04 1.52588794e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = FTF (Configuration in file "config-K-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 62150.7576842581 2^p V(r_1,...,r_N) = 62150.75768425813 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.77692697e+04 -5.75950738e+04 -4.70403160e+04 | -4.77692697e+04 -5.75950738e+04 -4.70403160e+04 1 3.87098702e+04 4.72420773e+04 -4.88831459e+04 | 3.87098702e+04 4.72420773e+04 -4.88831459e+04 2 3.68274245e+04 -4.28649168e+04 3.72883954e+04 | 3.68274245e+04 -4.28649168e+04 3.72883954e+04 3 -2.77680250e+04 5.32179133e+04 5.86350665e+04 | -2.77680250e+04 5.32179133e+04 5.86350665e+04 4 -4.77692697e+04 -5.75950738e+04 -4.70403160e+04 | -4.77692697e+04 -5.75950738e+04 -4.70403160e+04 5 3.87098702e+04 4.72420773e+04 -4.88831459e+04 | 3.87098702e+04 4.72420773e+04 -4.88831459e+04 6 3.68274245e+04 -4.28649168e+04 3.72883954e+04 | 3.68274245e+04 -4.28649168e+04 3.72883954e+04 7 -2.77680250e+04 5.32179133e+04 5.86350665e+04 | -2.77680250e+04 5.32179133e+04 5.86350665e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = K, PBC = FFT (Configuration in file "config-K-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 789978.6031752363 2^p V(r_1,...,r_N) = 789978.6031752361 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.74390243e+05 -9.54029232e+05 -6.09887705e+05 | -5.74390243e+05 -9.54029232e+05 -6.09887705e+05 1 1.13843219e+06 1.93888969e+05 -1.17253450e+06 | 1.13843219e+06 1.93888969e+05 -1.17253450e+06 2 4.39717712e+05 -1.21725894e+05 2.52292539e+05 | 4.39717712e+05 -1.21725894e+05 2.52292539e+05 3 -1.00375966e+06 8.81866157e+05 1.53012967e+06 | -1.00375966e+06 8.81866157e+05 1.53012967e+06 4 -5.74390243e+05 -9.54029232e+05 -6.09887705e+05 | -5.74390243e+05 -9.54029232e+05 -6.09887705e+05 5 1.13843219e+06 1.93888969e+05 -1.17253450e+06 | 1.13843219e+06 1.93888969e+05 -1.17253450e+06 6 4.39717712e+05 -1.21725894e+05 2.52292539e+05 | 4.39717712e+05 -1.21725894e+05 2.52292539e+05 7 -1.00375966e+06 8.81866157e+05 1.53012967e+06 | -1.00375966e+06 8.81866157e+05 1.53012967e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Kr, PBC = TTT (Configuration in file "config-Kr-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 11.197933275115142 2^p V(r_1,...,r_N) = 11.197933275114933 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.33808962e+00 -6.51886774e+00 -1.62105140e+00 | 5.33808962e+00 -6.51886774e+00 -1.62105140e+00 1 -5.24785538e+00 6.63177440e+00 -1.41560555e+00 | -5.24785538e+00 6.63177440e+00 -1.41560555e+00 2 1.12323490e+00 -3.00890410e+00 1.15770825e+00 | 1.12323490e+00 -3.00890410e+00 1.15770825e+00 3 -1.21346913e+00 2.89599744e+00 1.87894870e+00 | -1.21346913e+00 2.89599744e+00 1.87894870e+00 4 5.33808962e+00 -6.51886774e+00 -1.62105140e+00 | 5.33808962e+00 -6.51886774e+00 -1.62105140e+00 5 -5.24785538e+00 6.63177440e+00 -1.41560555e+00 | -5.24785538e+00 6.63177440e+00 -1.41560555e+00 6 1.12323490e+00 -3.00890410e+00 1.15770825e+00 | 1.12323490e+00 -3.00890410e+00 1.15770825e+00 7 -1.21346913e+00 2.89599744e+00 1.87894870e+00 | -1.21346913e+00 2.89599744e+00 1.87894870e+00 8 5.33808962e+00 -6.51886774e+00 -1.62105140e+00 | 5.33808962e+00 -6.51886774e+00 -1.62105140e+00 9 -5.24785538e+00 6.63177440e+00 -1.41560555e+00 | -5.24785538e+00 6.63177440e+00 -1.41560555e+00 10 1.12323490e+00 -3.00890410e+00 1.15770825e+00 | 1.12323490e+00 -3.00890410e+00 1.15770825e+00 11 -1.21346913e+00 2.89599744e+00 1.87894870e+00 | -1.21346913e+00 2.89599744e+00 1.87894870e+00 12 5.33808962e+00 -6.51886774e+00 -1.62105140e+00 | 5.33808962e+00 -6.51886774e+00 -1.62105140e+00 13 -5.24785538e+00 6.63177440e+00 -1.41560555e+00 | -5.24785538e+00 6.63177440e+00 -1.41560555e+00 14 1.12323490e+00 -3.00890410e+00 1.15770825e+00 | 1.12323490e+00 -3.00890410e+00 1.15770825e+00 15 -1.21346913e+00 2.89599744e+00 1.87894870e+00 | -1.21346913e+00 2.89599744e+00 1.87894870e+00 16 5.33808962e+00 -6.51886774e+00 -1.62105140e+00 | 5.33808962e+00 -6.51886774e+00 -1.62105140e+00 17 -5.24785538e+00 6.63177440e+00 -1.41560555e+00 | -5.24785538e+00 6.63177440e+00 -1.41560555e+00 18 1.12323490e+00 -3.00890410e+00 1.15770825e+00 | 1.12323490e+00 -3.00890410e+00 1.15770825e+00 19 -1.21346913e+00 2.89599744e+00 1.87894870e+00 | -1.21346913e+00 2.89599744e+00 1.87894870e+00 20 5.33808962e+00 -6.51886774e+00 -1.62105140e+00 | 5.33808962e+00 -6.51886774e+00 -1.62105140e+00 21 -5.24785538e+00 6.63177440e+00 -1.41560555e+00 | -5.24785538e+00 6.63177440e+00 -1.41560555e+00 22 1.12323490e+00 -3.00890410e+00 1.15770825e+00 | 1.12323490e+00 -3.00890410e+00 1.15770825e+00 23 -1.21346913e+00 2.89599744e+00 1.87894870e+00 | -1.21346913e+00 2.89599744e+00 1.87894870e+00 24 5.33808962e+00 -6.51886774e+00 -1.62105140e+00 | 5.33808962e+00 -6.51886774e+00 -1.62105140e+00 25 -5.24785538e+00 6.63177440e+00 -1.41560555e+00 | -5.24785538e+00 6.63177440e+00 -1.41560555e+00 26 1.12323490e+00 -3.00890410e+00 1.15770825e+00 | 1.12323490e+00 -3.00890410e+00 1.15770825e+00 27 -1.21346913e+00 2.89599744e+00 1.87894870e+00 | -1.21346913e+00 2.89599744e+00 1.87894870e+00 28 5.33808962e+00 -6.51886774e+00 -1.62105140e+00 | 5.33808962e+00 -6.51886774e+00 -1.62105140e+00 29 -5.24785538e+00 6.63177440e+00 -1.41560555e+00 | -5.24785538e+00 6.63177440e+00 -1.41560555e+00 30 1.12323490e+00 -3.00890410e+00 1.15770825e+00 | 1.12323490e+00 -3.00890410e+00 1.15770825e+00 31 -1.21346913e+00 2.89599744e+00 1.87894870e+00 | -1.21346913e+00 2.89599744e+00 1.87894870e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Kr, PBC = TTF (Configuration in file "config-Kr-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14.067059144964187 2^p V(r_1,...,r_N) = 14.06705914496415 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.87993818e+00 9.59545849e+00 -1.09005572e+01 | -1.87993818e+00 9.59545849e+00 -1.09005572e+01 1 4.21040983e-01 -3.14615981e+00 -3.30229066e+00 | 4.21040983e-01 -3.14615981e+00 -3.30229066e+00 2 7.92236912e+00 9.43947969e+00 3.43876845e+00 | 7.92236912e+00 9.43947969e+00 3.43876845e+00 3 -6.46347193e+00 -1.58887784e+01 1.07640794e+01 | -6.46347193e+00 -1.58887784e+01 1.07640794e+01 4 -1.87993818e+00 9.59545849e+00 -1.09005572e+01 | -1.87993818e+00 9.59545849e+00 -1.09005572e+01 5 4.21040983e-01 -3.14615981e+00 -3.30229066e+00 | 4.21040983e-01 -3.14615981e+00 -3.30229066e+00 6 7.92236912e+00 9.43947969e+00 3.43876845e+00 | 7.92236912e+00 9.43947969e+00 3.43876845e+00 7 -6.46347193e+00 -1.58887784e+01 1.07640794e+01 | -6.46347193e+00 -1.58887784e+01 1.07640794e+01 8 -1.87993818e+00 9.59545849e+00 -1.09005572e+01 | -1.87993818e+00 9.59545849e+00 -1.09005572e+01 9 4.21040983e-01 -3.14615981e+00 -3.30229066e+00 | 4.21040983e-01 -3.14615981e+00 -3.30229066e+00 10 7.92236912e+00 9.43947969e+00 3.43876845e+00 | 7.92236912e+00 9.43947969e+00 3.43876845e+00 11 -6.46347193e+00 -1.58887784e+01 1.07640794e+01 | -6.46347193e+00 -1.58887784e+01 1.07640794e+01 12 -1.87993818e+00 9.59545849e+00 -1.09005572e+01 | -1.87993818e+00 9.59545849e+00 -1.09005572e+01 13 4.21040983e-01 -3.14615981e+00 -3.30229066e+00 | 4.21040983e-01 -3.14615981e+00 -3.30229066e+00 14 7.92236912e+00 9.43947969e+00 3.43876845e+00 | 7.92236912e+00 9.43947969e+00 3.43876845e+00 15 -6.46347193e+00 -1.58887784e+01 1.07640794e+01 | -6.46347193e+00 -1.58887784e+01 1.07640794e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Kr, PBC = TFT (Configuration in file "config-Kr-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7.237346198618916 2^p V(r_1,...,r_N) = 7.237346198618893 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.80962353e+00 -6.50273692e+00 -7.94133578e+00 | -1.80962353e+00 -6.50273692e+00 -7.94133578e+00 1 7.73260190e-01 4.52642004e-01 6.03347717e-01 | 7.73260190e-01 4.52642004e-01 6.03347717e-01 2 3.82844789e+00 -4.15213317e+00 1.13140740e+00 | 3.82844789e+00 -4.15213317e+00 1.13140740e+00 3 -2.79208455e+00 1.02022281e+01 6.20658067e+00 | -2.79208455e+00 1.02022281e+01 6.20658067e+00 4 -1.80962353e+00 -6.50273692e+00 -7.94133578e+00 | -1.80962353e+00 -6.50273692e+00 -7.94133578e+00 5 7.73260190e-01 4.52642004e-01 6.03347717e-01 | 7.73260190e-01 4.52642004e-01 6.03347717e-01 6 3.82844789e+00 -4.15213317e+00 1.13140740e+00 | 3.82844789e+00 -4.15213317e+00 1.13140740e+00 7 -2.79208455e+00 1.02022281e+01 6.20658067e+00 | -2.79208455e+00 1.02022281e+01 6.20658067e+00 8 -1.80962353e+00 -6.50273692e+00 -7.94133578e+00 | -1.80962353e+00 -6.50273692e+00 -7.94133578e+00 9 7.73260190e-01 4.52642004e-01 6.03347717e-01 | 7.73260190e-01 4.52642004e-01 6.03347717e-01 10 3.82844789e+00 -4.15213317e+00 1.13140740e+00 | 3.82844789e+00 -4.15213317e+00 1.13140740e+00 11 -2.79208455e+00 1.02022281e+01 6.20658067e+00 | -2.79208455e+00 1.02022281e+01 6.20658067e+00 12 -1.80962353e+00 -6.50273692e+00 -7.94133578e+00 | -1.80962353e+00 -6.50273692e+00 -7.94133578e+00 13 7.73260190e-01 4.52642004e-01 6.03347717e-01 | 7.73260190e-01 4.52642004e-01 6.03347717e-01 14 3.82844789e+00 -4.15213317e+00 1.13140740e+00 | 3.82844789e+00 -4.15213317e+00 1.13140740e+00 15 -2.79208455e+00 1.02022281e+01 6.20658067e+00 | -2.79208455e+00 1.02022281e+01 6.20658067e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Kr, PBC = TFF (Configuration in file "config-Kr-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.09171484554424138 2^p V(r_1,...,r_N) = -0.09171484554424093 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.04866359e-01 -5.61617200e-01 -3.67324669e-01 | 2.04866359e-01 -5.61617200e-01 -3.67324669e-01 1 -5.42459657e-01 6.79266743e-01 -2.16269316e-01 | -5.42459657e-01 6.79266743e-01 -2.16269316e-01 2 2.39462154e-01 -1.63360774e-01 4.76642692e-01 | 2.39462154e-01 -1.63360774e-01 4.76642692e-01 3 9.81311439e-02 4.57112310e-02 1.06951293e-01 | 9.81311439e-02 4.57112310e-02 1.06951293e-01 4 2.04866359e-01 -5.61617200e-01 -3.67324669e-01 | 2.04866359e-01 -5.61617200e-01 -3.67324669e-01 5 -5.42459657e-01 6.79266743e-01 -2.16269316e-01 | -5.42459657e-01 6.79266743e-01 -2.16269316e-01 6 2.39462154e-01 -1.63360774e-01 4.76642692e-01 | 2.39462154e-01 -1.63360774e-01 4.76642692e-01 7 9.81311439e-02 4.57112310e-02 1.06951293e-01 | 9.81311439e-02 4.57112310e-02 1.06951293e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Kr, PBC = FTT (Configuration in file "config-Kr-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3.5139046977540147 2^p V(r_1,...,r_N) = 3.5139046977539867 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.27530555e+00 -3.06014200e+00 3.27070961e-01 | -4.27530555e+00 -3.06014200e+00 3.27070961e-01 1 4.63572501e+00 3.16549172e+00 -8.70969734e-01 | 4.63572501e+00 3.16549172e+00 -8.70969734e-01 2 1.78911281e+00 2.73072722e-01 -7.59116186e-01 | 1.78911281e+00 2.73072722e-01 -7.59116186e-01 3 -2.14953227e+00 -3.78422438e-01 1.30301496e+00 | -2.14953227e+00 -3.78422438e-01 1.30301496e+00 4 -4.27530555e+00 -3.06014200e+00 3.27070961e-01 | -4.27530555e+00 -3.06014200e+00 3.27070961e-01 5 4.63572501e+00 3.16549172e+00 -8.70969734e-01 | 4.63572501e+00 3.16549172e+00 -8.70969734e-01 6 1.78911281e+00 2.73072722e-01 -7.59116186e-01 | 1.78911281e+00 2.73072722e-01 -7.59116186e-01 7 -2.14953227e+00 -3.78422438e-01 1.30301496e+00 | -2.14953227e+00 -3.78422438e-01 1.30301496e+00 8 -4.27530555e+00 -3.06014200e+00 3.27070961e-01 | -4.27530555e+00 -3.06014200e+00 3.27070961e-01 9 4.63572501e+00 3.16549172e+00 -8.70969734e-01 | 4.63572501e+00 3.16549172e+00 -8.70969734e-01 10 1.78911281e+00 2.73072722e-01 -7.59116186e-01 | 1.78911281e+00 2.73072722e-01 -7.59116186e-01 11 -2.14953227e+00 -3.78422438e-01 1.30301496e+00 | -2.14953227e+00 -3.78422438e-01 1.30301496e+00 12 -4.27530555e+00 -3.06014200e+00 3.27070961e-01 | -4.27530555e+00 -3.06014200e+00 3.27070961e-01 13 4.63572501e+00 3.16549172e+00 -8.70969734e-01 | 4.63572501e+00 3.16549172e+00 -8.70969734e-01 14 1.78911281e+00 2.73072722e-01 -7.59116186e-01 | 1.78911281e+00 2.73072722e-01 -7.59116186e-01 15 -2.14953227e+00 -3.78422438e-01 1.30301496e+00 | -2.14953227e+00 -3.78422438e-01 1.30301496e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Kr, PBC = FTF (Configuration in file "config-Kr-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6.36795301586434 2^p V(r_1,...,r_N) = 6.3679530158643445 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.44169790e+00 1.26689351e+01 -1.11075290e+01 | -6.44169790e+00 1.26689351e+01 -1.11075290e+01 1 7.82262523e+00 -6.78998180e+00 -2.22345969e+00 | 7.82262523e+00 -6.78998180e+00 -2.22345969e+00 2 3.30633413e+00 1.42505822e+00 3.85826828e+00 | 3.30633413e+00 1.42505822e+00 3.85826828e+00 3 -4.68726146e+00 -7.30401157e+00 9.47272038e+00 | -4.68726146e+00 -7.30401157e+00 9.47272038e+00 4 -6.44169790e+00 1.26689351e+01 -1.11075290e+01 | -6.44169790e+00 1.26689351e+01 -1.11075290e+01 5 7.82262523e+00 -6.78998180e+00 -2.22345969e+00 | 7.82262523e+00 -6.78998180e+00 -2.22345969e+00 6 3.30633413e+00 1.42505822e+00 3.85826828e+00 | 3.30633413e+00 1.42505822e+00 3.85826828e+00 7 -4.68726146e+00 -7.30401157e+00 9.47272038e+00 | -4.68726146e+00 -7.30401157e+00 9.47272038e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Kr, PBC = FFT (Configuration in file "config-Kr-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3.0059482823169157 2^p V(r_1,...,r_N) = 3.00594828231691 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.94930877e+00 -1.48940560e+00 -6.57394775e+00 | -7.94930877e+00 -1.48940560e+00 -6.57394775e+00 1 1.94991319e+00 7.37666560e-01 -9.42742451e-01 | 1.94991319e+00 7.37666560e-01 -9.42742451e-01 2 8.11255119e+00 2.25925986e-01 6.44662347e+00 | 8.11255119e+00 2.25925986e-01 6.44662347e+00 3 -2.11315560e+00 5.25813055e-01 1.07006673e+00 | -2.11315560e+00 5.25813055e-01 1.07006673e+00 4 -7.94930877e+00 -1.48940560e+00 -6.57394775e+00 | -7.94930877e+00 -1.48940560e+00 -6.57394775e+00 5 1.94991319e+00 7.37666560e-01 -9.42742451e-01 | 1.94991319e+00 7.37666560e-01 -9.42742451e-01 6 8.11255119e+00 2.25925986e-01 6.44662347e+00 | 8.11255119e+00 2.25925986e-01 6.44662347e+00 7 -2.11315560e+00 5.25813055e-01 1.07006673e+00 | -2.11315560e+00 5.25813055e-01 1.07006673e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = La, PBC = TTT (Configuration in file "config-La-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3098326.8946467624 2^p V(r_1,...,r_N) = 3098326.8946470944 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.10875961e+05 -4.45398045e+05 -1.73743109e+05 | 2.10875961e+05 -4.45398045e+05 -1.73743109e+05 1 -7.05358075e+05 3.65322460e+05 -4.77615100e+05 | -7.05358075e+05 3.65322460e+05 -4.77615100e+05 2 -9.57447121e+04 -2.53792613e+05 1.15926740e+05 | -9.57447121e+04 -2.53792613e+05 1.15926740e+05 3 5.90226826e+05 3.33868198e+05 5.35431469e+05 | 5.90226826e+05 3.33868198e+05 5.35431469e+05 4 2.10875961e+05 -4.45398045e+05 -1.73743109e+05 | 2.10875961e+05 -4.45398045e+05 -1.73743109e+05 5 -7.05358075e+05 3.65322460e+05 -4.77615100e+05 | -7.05358075e+05 3.65322460e+05 -4.77615100e+05 6 -9.57447121e+04 -2.53792613e+05 1.15926740e+05 | -9.57447121e+04 -2.53792613e+05 1.15926740e+05 7 5.90226826e+05 3.33868198e+05 5.35431469e+05 | 5.90226826e+05 3.33868198e+05 5.35431469e+05 8 2.10875961e+05 -4.45398045e+05 -1.73743109e+05 | 2.10875961e+05 -4.45398045e+05 -1.73743109e+05 9 -7.05358075e+05 3.65322460e+05 -4.77615100e+05 | -7.05358075e+05 3.65322460e+05 -4.77615100e+05 10 -9.57447121e+04 -2.53792613e+05 1.15926740e+05 | -9.57447121e+04 -2.53792613e+05 1.15926740e+05 11 5.90226826e+05 3.33868198e+05 5.35431469e+05 | 5.90226826e+05 3.33868198e+05 5.35431469e+05 12 2.10875961e+05 -4.45398045e+05 -1.73743109e+05 | 2.10875961e+05 -4.45398045e+05 -1.73743109e+05 13 -7.05358075e+05 3.65322460e+05 -4.77615100e+05 | -7.05358075e+05 3.65322460e+05 -4.77615100e+05 14 -9.57447121e+04 -2.53792613e+05 1.15926740e+05 | -9.57447121e+04 -2.53792613e+05 1.15926740e+05 15 5.90226826e+05 3.33868198e+05 5.35431469e+05 | 5.90226826e+05 3.33868198e+05 5.35431469e+05 16 2.10875961e+05 -4.45398045e+05 -1.73743109e+05 | 2.10875961e+05 -4.45398045e+05 -1.73743109e+05 17 -7.05358075e+05 3.65322460e+05 -4.77615100e+05 | -7.05358075e+05 3.65322460e+05 -4.77615100e+05 18 -9.57447121e+04 -2.53792613e+05 1.15926740e+05 | -9.57447121e+04 -2.53792613e+05 1.15926740e+05 19 5.90226826e+05 3.33868198e+05 5.35431469e+05 | 5.90226826e+05 3.33868198e+05 5.35431469e+05 20 2.10875961e+05 -4.45398045e+05 -1.73743109e+05 | 2.10875961e+05 -4.45398045e+05 -1.73743109e+05 21 -7.05358075e+05 3.65322460e+05 -4.77615100e+05 | -7.05358075e+05 3.65322460e+05 -4.77615100e+05 22 -9.57447121e+04 -2.53792613e+05 1.15926740e+05 | -9.57447121e+04 -2.53792613e+05 1.15926740e+05 23 5.90226826e+05 3.33868198e+05 5.35431469e+05 | 5.90226826e+05 3.33868198e+05 5.35431469e+05 24 2.10875961e+05 -4.45398045e+05 -1.73743109e+05 | 2.10875961e+05 -4.45398045e+05 -1.73743109e+05 25 -7.05358075e+05 3.65322460e+05 -4.77615100e+05 | -7.05358075e+05 3.65322460e+05 -4.77615100e+05 26 -9.57447121e+04 -2.53792613e+05 1.15926740e+05 | -9.57447121e+04 -2.53792613e+05 1.15926740e+05 27 5.90226826e+05 3.33868198e+05 5.35431469e+05 | 5.90226826e+05 3.33868198e+05 5.35431469e+05 28 2.10875961e+05 -4.45398045e+05 -1.73743109e+05 | 2.10875961e+05 -4.45398045e+05 -1.73743109e+05 29 -7.05358075e+05 3.65322460e+05 -4.77615100e+05 | -7.05358075e+05 3.65322460e+05 -4.77615100e+05 30 -9.57447121e+04 -2.53792613e+05 1.15926740e+05 | -9.57447121e+04 -2.53792613e+05 1.15926740e+05 31 5.90226826e+05 3.33868198e+05 5.35431469e+05 | 5.90226826e+05 3.33868198e+05 5.35431469e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = La, PBC = TTF (Configuration in file "config-La-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3033706.2397616575 2^p V(r_1,...,r_N) = 3033706.2397616743 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.20593861e+05 -1.09376300e+06 -9.80889700e+05 | 4.20593861e+05 -1.09376300e+06 -9.80889700e+05 1 -2.51460840e+06 7.07111979e+05 -1.97391257e+06 | -2.51460840e+06 7.07111979e+05 -1.97391257e+06 2 -3.43656021e+05 -2.70049962e+05 3.03692476e+05 | -3.43656021e+05 -2.70049962e+05 3.03692476e+05 3 2.43767056e+06 6.56700981e+05 2.65110980e+06 | 2.43767056e+06 6.56700981e+05 2.65110980e+06 4 4.20593861e+05 -1.09376300e+06 -9.80889700e+05 | 4.20593861e+05 -1.09376300e+06 -9.80889700e+05 5 -2.51460840e+06 7.07111979e+05 -1.97391257e+06 | -2.51460840e+06 7.07111979e+05 -1.97391257e+06 6 -3.43656021e+05 -2.70049962e+05 3.03692476e+05 | -3.43656021e+05 -2.70049962e+05 3.03692476e+05 7 2.43767056e+06 6.56700981e+05 2.65110980e+06 | 2.43767056e+06 6.56700981e+05 2.65110980e+06 8 4.20593861e+05 -1.09376300e+06 -9.80889700e+05 | 4.20593861e+05 -1.09376300e+06 -9.80889700e+05 9 -2.51460840e+06 7.07111979e+05 -1.97391257e+06 | -2.51460840e+06 7.07111979e+05 -1.97391257e+06 10 -3.43656021e+05 -2.70049962e+05 3.03692476e+05 | -3.43656021e+05 -2.70049962e+05 3.03692476e+05 11 2.43767056e+06 6.56700981e+05 2.65110980e+06 | 2.43767056e+06 6.56700981e+05 2.65110980e+06 12 4.20593861e+05 -1.09376300e+06 -9.80889700e+05 | 4.20593861e+05 -1.09376300e+06 -9.80889700e+05 13 -2.51460840e+06 7.07111979e+05 -1.97391257e+06 | -2.51460840e+06 7.07111979e+05 -1.97391257e+06 14 -3.43656021e+05 -2.70049962e+05 3.03692476e+05 | -3.43656021e+05 -2.70049962e+05 3.03692476e+05 15 2.43767056e+06 6.56700981e+05 2.65110980e+06 | 2.43767056e+06 6.56700981e+05 2.65110980e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = La, PBC = TFT (Configuration in file "config-La-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 945145.2888654792 2^p V(r_1,...,r_N) = 945145.288865482 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.79875637e+05 -1.86168441e+05 4.53241733e+05 | -4.79875637e+05 -1.86168441e+05 4.53241733e+05 1 2.50282059e+05 1.33705221e+05 -8.38796029e+04 | 2.50282059e+05 1.33705221e+05 -8.38796029e+04 2 5.54412659e+05 -1.16755420e+05 -4.50952619e+05 | 5.54412659e+05 -1.16755420e+05 -4.50952619e+05 3 -3.24819081e+05 1.69218640e+05 8.15904883e+04 | -3.24819081e+05 1.69218640e+05 8.15904883e+04 4 -4.79875637e+05 -1.86168441e+05 4.53241733e+05 | -4.79875637e+05 -1.86168441e+05 4.53241733e+05 5 2.50282059e+05 1.33705221e+05 -8.38796029e+04 | 2.50282059e+05 1.33705221e+05 -8.38796029e+04 6 5.54412659e+05 -1.16755420e+05 -4.50952619e+05 | 5.54412659e+05 -1.16755420e+05 -4.50952619e+05 7 -3.24819081e+05 1.69218640e+05 8.15904883e+04 | -3.24819081e+05 1.69218640e+05 8.15904883e+04 8 -4.79875637e+05 -1.86168441e+05 4.53241733e+05 | -4.79875637e+05 -1.86168441e+05 4.53241733e+05 9 2.50282059e+05 1.33705221e+05 -8.38796029e+04 | 2.50282059e+05 1.33705221e+05 -8.38796029e+04 10 5.54412659e+05 -1.16755420e+05 -4.50952619e+05 | 5.54412659e+05 -1.16755420e+05 -4.50952619e+05 11 -3.24819081e+05 1.69218640e+05 8.15904883e+04 | -3.24819081e+05 1.69218640e+05 8.15904883e+04 12 -4.79875637e+05 -1.86168441e+05 4.53241733e+05 | -4.79875637e+05 -1.86168441e+05 4.53241733e+05 13 2.50282059e+05 1.33705221e+05 -8.38796029e+04 | 2.50282059e+05 1.33705221e+05 -8.38796029e+04 14 5.54412659e+05 -1.16755420e+05 -4.50952619e+05 | 5.54412659e+05 -1.16755420e+05 -4.50952619e+05 15 -3.24819081e+05 1.69218640e+05 8.15904883e+04 | -3.24819081e+05 1.69218640e+05 8.15904883e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = La, PBC = TFF (Configuration in file "config-La-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 431869.6257598338 2^p V(r_1,...,r_N) = 431869.6257598335 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.61965567e+05 -1.39797074e+05 -5.57157729e+05 | -5.61965567e+05 -1.39797074e+05 -5.57157729e+05 1 1.16071828e+05 2.32201107e+05 -1.43052365e+05 | 1.16071828e+05 2.32201107e+05 -1.43052365e+05 2 4.95252386e+05 -1.94601131e+05 5.84433482e+05 | 4.95252386e+05 -1.94601131e+05 5.84433482e+05 3 -4.93586482e+04 1.02197098e+05 1.15776611e+05 | -4.93586482e+04 1.02197098e+05 1.15776611e+05 4 -5.61965567e+05 -1.39797074e+05 -5.57157729e+05 | -5.61965567e+05 -1.39797074e+05 -5.57157729e+05 5 1.16071828e+05 2.32201107e+05 -1.43052365e+05 | 1.16071828e+05 2.32201107e+05 -1.43052365e+05 6 4.95252386e+05 -1.94601131e+05 5.84433482e+05 | 4.95252386e+05 -1.94601131e+05 5.84433482e+05 7 -4.93586482e+04 1.02197098e+05 1.15776611e+05 | -4.93586482e+04 1.02197098e+05 1.15776611e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = La, PBC = FTT (Configuration in file "config-La-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2513230.4109889884 2^p V(r_1,...,r_N) = 2513230.410989002 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.26980714e+05 2.24961082e+06 -1.86430210e+06 | -4.26980714e+05 2.24961082e+06 -1.86430210e+06 1 6.04859574e+05 -3.24478363e+05 -2.43155892e+05 | 6.04859574e+05 -3.24478363e+05 -2.43155892e+05 2 3.23416270e+05 2.46630187e+05 -6.39434579e+04 | 3.23416270e+05 2.46630187e+05 -6.39434579e+04 3 -5.01295130e+05 -2.17176265e+06 2.17140145e+06 | -5.01295130e+05 -2.17176265e+06 2.17140145e+06 4 -4.26980714e+05 2.24961082e+06 -1.86430210e+06 | -4.26980714e+05 2.24961082e+06 -1.86430210e+06 5 6.04859574e+05 -3.24478363e+05 -2.43155892e+05 | 6.04859574e+05 -3.24478363e+05 -2.43155892e+05 6 3.23416270e+05 2.46630187e+05 -6.39434579e+04 | 3.23416270e+05 2.46630187e+05 -6.39434579e+04 7 -5.01295130e+05 -2.17176265e+06 2.17140145e+06 | -5.01295130e+05 -2.17176265e+06 2.17140145e+06 8 -4.26980714e+05 2.24961082e+06 -1.86430210e+06 | -4.26980714e+05 2.24961082e+06 -1.86430210e+06 9 6.04859574e+05 -3.24478363e+05 -2.43155892e+05 | 6.04859574e+05 -3.24478363e+05 -2.43155892e+05 10 3.23416270e+05 2.46630187e+05 -6.39434579e+04 | 3.23416270e+05 2.46630187e+05 -6.39434579e+04 11 -5.01295130e+05 -2.17176265e+06 2.17140145e+06 | -5.01295130e+05 -2.17176265e+06 2.17140145e+06 12 -4.26980714e+05 2.24961082e+06 -1.86430210e+06 | -4.26980714e+05 2.24961082e+06 -1.86430210e+06 13 6.04859574e+05 -3.24478363e+05 -2.43155892e+05 | 6.04859574e+05 -3.24478363e+05 -2.43155892e+05 14 3.23416270e+05 2.46630187e+05 -6.39434579e+04 | 3.23416270e+05 2.46630187e+05 -6.39434579e+04 15 -5.01295130e+05 -2.17176265e+06 2.17140145e+06 | -5.01295130e+05 -2.17176265e+06 2.17140145e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = La, PBC = FTF (Configuration in file "config-La-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1200414.0561776746 2^p V(r_1,...,r_N) = 1200414.0561776757 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.57983932e+05 1.64572185e+05 -3.87731300e+05 | -4.57983932e+05 1.64572185e+05 -3.87731300e+05 1 2.07454063e+06 1.43122107e+04 -2.19950713e+06 | 2.07454063e+06 1.43122107e+04 -2.19950713e+06 2 2.66369762e+05 8.26075189e+04 2.75399768e+05 | 2.66369762e+05 8.26075189e+04 2.75399768e+05 3 -1.88292646e+06 -2.61491915e+05 2.31183866e+06 | -1.88292646e+06 -2.61491915e+05 2.31183866e+06 4 -4.57983932e+05 1.64572185e+05 -3.87731300e+05 | -4.57983932e+05 1.64572185e+05 -3.87731300e+05 5 2.07454063e+06 1.43122107e+04 -2.19950713e+06 | 2.07454063e+06 1.43122107e+04 -2.19950713e+06 6 2.66369762e+05 8.26075189e+04 2.75399768e+05 | 2.66369762e+05 8.26075189e+04 2.75399768e+05 7 -1.88292646e+06 -2.61491915e+05 2.31183866e+06 | -1.88292646e+06 -2.61491915e+05 2.31183866e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = La, PBC = FFT (Configuration in file "config-La-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 421204.154751661 2^p V(r_1,...,r_N) = 421204.15475166094 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.54688543e+05 -1.19809749e+05 6.36397307e+04 | -1.54688543e+05 -1.19809749e+05 6.36397307e+04 1 1.83912626e+05 4.98546704e+05 4.75813076e+05 | 1.83912626e+05 4.98546704e+05 4.75813076e+05 2 2.43581356e+05 -5.79044823e+05 -4.61942030e+05 | 2.43581356e+05 -5.79044823e+05 -4.61942030e+05 3 -2.72805439e+05 2.00307868e+05 -7.75107774e+04 | -2.72805439e+05 2.00307868e+05 -7.75107774e+04 4 -1.54688543e+05 -1.19809749e+05 6.36397307e+04 | -1.54688543e+05 -1.19809749e+05 6.36397307e+04 5 1.83912626e+05 4.98546704e+05 4.75813076e+05 | 1.83912626e+05 4.98546704e+05 4.75813076e+05 6 2.43581356e+05 -5.79044823e+05 -4.61942030e+05 | 2.43581356e+05 -5.79044823e+05 -4.61942030e+05 7 -2.72805439e+05 2.00307868e+05 -7.75107774e+04 | -2.72805439e+05 2.00307868e+05 -7.75107774e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TTT (Configuration in file "config-Li-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2040.8162716847137 2^p V(r_1,...,r_N) = 2040.8162716847487 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.25189107e+02 -4.44839848e+02 3.08550124e+02 | 2.25189107e+02 -4.44839848e+02 3.08550124e+02 1 -4.74923795e+02 4.40889820e+02 2.97547578e+02 | -4.74923795e+02 4.40889820e+02 2.97547578e+02 2 4.52958241e+02 -4.05194881e+02 -2.80677822e+02 | 4.52958241e+02 -4.05194881e+02 -2.80677822e+02 3 -2.03223553e+02 4.09144910e+02 -3.25419880e+02 | -2.03223553e+02 4.09144910e+02 -3.25419880e+02 4 2.25189107e+02 -4.44839848e+02 3.08550124e+02 | 2.25189107e+02 -4.44839848e+02 3.08550124e+02 5 -4.74923795e+02 4.40889820e+02 2.97547578e+02 | -4.74923795e+02 4.40889820e+02 2.97547578e+02 6 4.52958241e+02 -4.05194881e+02 -2.80677822e+02 | 4.52958241e+02 -4.05194881e+02 -2.80677822e+02 7 -2.03223553e+02 4.09144910e+02 -3.25419880e+02 | -2.03223553e+02 4.09144910e+02 -3.25419880e+02 8 2.25189107e+02 -4.44839848e+02 3.08550124e+02 | 2.25189107e+02 -4.44839848e+02 3.08550124e+02 9 -4.74923795e+02 4.40889820e+02 2.97547578e+02 | -4.74923795e+02 4.40889820e+02 2.97547578e+02 10 4.52958241e+02 -4.05194881e+02 -2.80677822e+02 | 4.52958241e+02 -4.05194881e+02 -2.80677822e+02 11 -2.03223553e+02 4.09144910e+02 -3.25419880e+02 | -2.03223553e+02 4.09144910e+02 -3.25419880e+02 12 2.25189107e+02 -4.44839848e+02 3.08550124e+02 | 2.25189107e+02 -4.44839848e+02 3.08550124e+02 13 -4.74923795e+02 4.40889820e+02 2.97547578e+02 | -4.74923795e+02 4.40889820e+02 2.97547578e+02 14 4.52958241e+02 -4.05194881e+02 -2.80677822e+02 | 4.52958241e+02 -4.05194881e+02 -2.80677822e+02 15 -2.03223553e+02 4.09144910e+02 -3.25419880e+02 | -2.03223553e+02 4.09144910e+02 -3.25419880e+02 16 2.25189107e+02 -4.44839848e+02 3.08550124e+02 | 2.25189107e+02 -4.44839848e+02 3.08550124e+02 17 -4.74923795e+02 4.40889820e+02 2.97547578e+02 | -4.74923795e+02 4.40889820e+02 2.97547578e+02 18 4.52958241e+02 -4.05194881e+02 -2.80677822e+02 | 4.52958241e+02 -4.05194881e+02 -2.80677822e+02 19 -2.03223553e+02 4.09144910e+02 -3.25419880e+02 | -2.03223553e+02 4.09144910e+02 -3.25419880e+02 20 2.25189107e+02 -4.44839848e+02 3.08550124e+02 | 2.25189107e+02 -4.44839848e+02 3.08550124e+02 21 -4.74923795e+02 4.40889820e+02 2.97547578e+02 | -4.74923795e+02 4.40889820e+02 2.97547578e+02 22 4.52958241e+02 -4.05194881e+02 -2.80677822e+02 | 4.52958241e+02 -4.05194881e+02 -2.80677822e+02 23 -2.03223553e+02 4.09144910e+02 -3.25419880e+02 | -2.03223553e+02 4.09144910e+02 -3.25419880e+02 24 2.25189107e+02 -4.44839848e+02 3.08550124e+02 | 2.25189107e+02 -4.44839848e+02 3.08550124e+02 25 -4.74923795e+02 4.40889820e+02 2.97547578e+02 | -4.74923795e+02 4.40889820e+02 2.97547578e+02 26 4.52958241e+02 -4.05194881e+02 -2.80677822e+02 | 4.52958241e+02 -4.05194881e+02 -2.80677822e+02 27 -2.03223553e+02 4.09144910e+02 -3.25419880e+02 | -2.03223553e+02 4.09144910e+02 -3.25419880e+02 28 2.25189107e+02 -4.44839848e+02 3.08550124e+02 | 2.25189107e+02 -4.44839848e+02 3.08550124e+02 29 -4.74923795e+02 4.40889820e+02 2.97547578e+02 | -4.74923795e+02 4.40889820e+02 2.97547578e+02 30 4.52958241e+02 -4.05194881e+02 -2.80677822e+02 | 4.52958241e+02 -4.05194881e+02 -2.80677822e+02 31 -2.03223553e+02 4.09144910e+02 -3.25419880e+02 | -2.03223553e+02 4.09144910e+02 -3.25419880e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TTF (Configuration in file "config-Li-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3478.0036460334286 2^p V(r_1,...,r_N) = 3478.0036460334286 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.65500831e+03 1.49802346e+03 -6.86873101e+02 | -1.65500831e+03 1.49802346e+03 -6.86873101e+02 1 1.37434795e+03 -3.47039837e+03 -2.17662920e+03 | 1.37434795e+03 -3.47039837e+03 -2.17662920e+03 2 1.21957995e+03 2.73013452e+03 2.20549188e+03 | 1.21957995e+03 2.73013452e+03 2.20549188e+03 3 -9.38919585e+02 -7.57759619e+02 6.58010413e+02 | -9.38919585e+02 -7.57759619e+02 6.58010413e+02 4 -1.65500831e+03 1.49802346e+03 -6.86873101e+02 | -1.65500831e+03 1.49802346e+03 -6.86873101e+02 5 1.37434795e+03 -3.47039837e+03 -2.17662920e+03 | 1.37434795e+03 -3.47039837e+03 -2.17662920e+03 6 1.21957995e+03 2.73013452e+03 2.20549188e+03 | 1.21957995e+03 2.73013452e+03 2.20549188e+03 7 -9.38919585e+02 -7.57759619e+02 6.58010413e+02 | -9.38919585e+02 -7.57759619e+02 6.58010413e+02 8 -1.65500831e+03 1.49802346e+03 -6.86873101e+02 | -1.65500831e+03 1.49802346e+03 -6.86873101e+02 9 1.37434795e+03 -3.47039837e+03 -2.17662920e+03 | 1.37434795e+03 -3.47039837e+03 -2.17662920e+03 10 1.21957995e+03 2.73013452e+03 2.20549188e+03 | 1.21957995e+03 2.73013452e+03 2.20549188e+03 11 -9.38919585e+02 -7.57759619e+02 6.58010413e+02 | -9.38919585e+02 -7.57759619e+02 6.58010413e+02 12 -1.65500831e+03 1.49802346e+03 -6.86873101e+02 | -1.65500831e+03 1.49802346e+03 -6.86873101e+02 13 1.37434795e+03 -3.47039837e+03 -2.17662920e+03 | 1.37434795e+03 -3.47039837e+03 -2.17662920e+03 14 1.21957995e+03 2.73013452e+03 2.20549188e+03 | 1.21957995e+03 2.73013452e+03 2.20549188e+03 15 -9.38919585e+02 -7.57759619e+02 6.58010413e+02 | -9.38919585e+02 -7.57759619e+02 6.58010413e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TFT (Configuration in file "config-Li-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 848.5644786293739 2^p V(r_1,...,r_N) = 848.5644786293713 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.49878722e+02 -1.76714512e+02 -1.69452936e+02 | -3.49878722e+02 -1.76714512e+02 -1.69452936e+02 1 5.41154707e+02 4.76864100e+02 -6.65566088e+02 | 5.41154707e+02 4.76864100e+02 -6.65566088e+02 2 2.40699461e+02 -4.69720106e+02 4.33704578e+02 | 2.40699461e+02 -4.69720106e+02 4.33704578e+02 3 -4.31975446e+02 1.69570518e+02 4.01314446e+02 | -4.31975446e+02 1.69570518e+02 4.01314446e+02 4 -3.49878722e+02 -1.76714512e+02 -1.69452936e+02 | -3.49878722e+02 -1.76714512e+02 -1.69452936e+02 5 5.41154707e+02 4.76864100e+02 -6.65566088e+02 | 5.41154707e+02 4.76864100e+02 -6.65566088e+02 6 2.40699461e+02 -4.69720106e+02 4.33704578e+02 | 2.40699461e+02 -4.69720106e+02 4.33704578e+02 7 -4.31975446e+02 1.69570518e+02 4.01314446e+02 | -4.31975446e+02 1.69570518e+02 4.01314446e+02 8 -3.49878722e+02 -1.76714512e+02 -1.69452936e+02 | -3.49878722e+02 -1.76714512e+02 -1.69452936e+02 9 5.41154707e+02 4.76864100e+02 -6.65566088e+02 | 5.41154707e+02 4.76864100e+02 -6.65566088e+02 10 2.40699461e+02 -4.69720106e+02 4.33704578e+02 | 2.40699461e+02 -4.69720106e+02 4.33704578e+02 11 -4.31975446e+02 1.69570518e+02 4.01314446e+02 | -4.31975446e+02 1.69570518e+02 4.01314446e+02 12 -3.49878722e+02 -1.76714512e+02 -1.69452936e+02 | -3.49878722e+02 -1.76714512e+02 -1.69452936e+02 13 5.41154707e+02 4.76864100e+02 -6.65566088e+02 | 5.41154707e+02 4.76864100e+02 -6.65566088e+02 14 2.40699461e+02 -4.69720106e+02 4.33704578e+02 | 2.40699461e+02 -4.69720106e+02 4.33704578e+02 15 -4.31975446e+02 1.69570518e+02 4.01314446e+02 | -4.31975446e+02 1.69570518e+02 4.01314446e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TFF (Configuration in file "config-Li-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1478.039363245904 2^p V(r_1,...,r_N) = 1478.0393632459038 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.13634735e+03 -1.36205834e+03 -1.22707971e+03 | -2.13634735e+03 -1.36205834e+03 -1.22707971e+03 1 1.76546933e+03 2.11376426e+03 -1.48288953e+03 | 1.76546933e+03 2.11376426e+03 -1.48288953e+03 2 1.24665736e+03 -1.12520442e+03 1.65982319e+03 | 1.24665736e+03 -1.12520442e+03 1.65982319e+03 3 -8.75779337e+02 3.73498499e+02 1.05014604e+03 | -8.75779337e+02 3.73498499e+02 1.05014604e+03 4 -2.13634735e+03 -1.36205834e+03 -1.22707971e+03 | -2.13634735e+03 -1.36205834e+03 -1.22707971e+03 5 1.76546933e+03 2.11376426e+03 -1.48288953e+03 | 1.76546933e+03 2.11376426e+03 -1.48288953e+03 6 1.24665736e+03 -1.12520442e+03 1.65982319e+03 | 1.24665736e+03 -1.12520442e+03 1.65982319e+03 7 -8.75779337e+02 3.73498499e+02 1.05014604e+03 | -8.75779337e+02 3.73498499e+02 1.05014604e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = FTT (Configuration in file "config-Li-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 452.0618825920155 2^p V(r_1,...,r_N) = 452.0618825920189 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.23805695e+02 -2.73796669e+02 -2.96039701e+02 | -1.23805695e+02 -2.73796669e+02 -2.96039701e+02 1 1.67344201e+02 -4.63156872e+01 -1.27839681e+02 | 1.67344201e+02 -4.63156872e+01 -1.27839681e+02 2 1.49212840e+02 -2.87141486e+01 8.05451659e+01 | 1.49212840e+02 -2.87141486e+01 8.05451659e+01 3 -1.92751346e+02 3.48826505e+02 3.43334216e+02 | -1.92751346e+02 3.48826505e+02 3.43334216e+02 4 -1.23805695e+02 -2.73796669e+02 -2.96039701e+02 | -1.23805695e+02 -2.73796669e+02 -2.96039701e+02 5 1.67344201e+02 -4.63156872e+01 -1.27839681e+02 | 1.67344201e+02 -4.63156872e+01 -1.27839681e+02 6 1.49212840e+02 -2.87141486e+01 8.05451659e+01 | 1.49212840e+02 -2.87141486e+01 8.05451659e+01 7 -1.92751346e+02 3.48826505e+02 3.43334216e+02 | -1.92751346e+02 3.48826505e+02 3.43334216e+02 8 -1.23805695e+02 -2.73796669e+02 -2.96039701e+02 | -1.23805695e+02 -2.73796669e+02 -2.96039701e+02 9 1.67344201e+02 -4.63156872e+01 -1.27839681e+02 | 1.67344201e+02 -4.63156872e+01 -1.27839681e+02 10 1.49212840e+02 -2.87141486e+01 8.05451659e+01 | 1.49212840e+02 -2.87141486e+01 8.05451659e+01 11 -1.92751346e+02 3.48826505e+02 3.43334216e+02 | -1.92751346e+02 3.48826505e+02 3.43334216e+02 12 -1.23805695e+02 -2.73796669e+02 -2.96039701e+02 | -1.23805695e+02 -2.73796669e+02 -2.96039701e+02 13 1.67344201e+02 -4.63156872e+01 -1.27839681e+02 | 1.67344201e+02 -4.63156872e+01 -1.27839681e+02 14 1.49212840e+02 -2.87141486e+01 8.05451659e+01 | 1.49212840e+02 -2.87141486e+01 8.05451659e+01 15 -1.92751346e+02 3.48826505e+02 3.43334216e+02 | -1.92751346e+02 3.48826505e+02 3.43334216e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = FTF (Configuration in file "config-Li-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 198.96914620985623 2^p V(r_1,...,r_N) = 198.9691462098564 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.31880650e+02 -1.74900905e+02 -1.77484023e+02 | -2.31880650e+02 -1.74900905e+02 -1.77484023e+02 1 3.32011342e+02 1.29242542e+02 -1.53103649e+02 | 3.32011342e+02 1.29242542e+02 -1.53103649e+02 2 5.69532606e+01 -3.64722578e+01 8.45791660e+01 | 5.69532606e+01 -3.64722578e+01 8.45791660e+01 3 -1.57083953e+02 8.21306206e+01 2.46008507e+02 | -1.57083953e+02 8.21306206e+01 2.46008507e+02 4 -2.31880650e+02 -1.74900905e+02 -1.77484023e+02 | -2.31880650e+02 -1.74900905e+02 -1.77484023e+02 5 3.32011342e+02 1.29242542e+02 -1.53103649e+02 | 3.32011342e+02 1.29242542e+02 -1.53103649e+02 6 5.69532606e+01 -3.64722578e+01 8.45791660e+01 | 5.69532606e+01 -3.64722578e+01 8.45791660e+01 7 -1.57083953e+02 8.21306206e+01 2.46008507e+02 | -1.57083953e+02 8.21306206e+01 2.46008507e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = FFT (Configuration in file "config-Li-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 582.7053517484799 2^p V(r_1,...,r_N) = 582.7053517484795 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.28145981e+02 -3.24397821e+02 -8.36883783e+01 | -2.28145981e+02 -3.24397821e+02 -8.36883783e+01 1 1.10982363e+03 4.04289936e+02 -1.03439703e+03 | 1.10982363e+03 4.04289936e+02 -1.03439703e+03 2 2.71229102e+02 -1.24548693e+02 -8.03698873e+01 | 2.71229102e+02 -1.24548693e+02 -8.03698873e+01 3 -1.15290676e+03 4.46565782e+01 1.19845529e+03 | -1.15290676e+03 4.46565782e+01 1.19845529e+03 4 -2.28145981e+02 -3.24397821e+02 -8.36883783e+01 | -2.28145981e+02 -3.24397821e+02 -8.36883783e+01 5 1.10982363e+03 4.04289936e+02 -1.03439703e+03 | 1.10982363e+03 4.04289936e+02 -1.03439703e+03 6 2.71229102e+02 -1.24548693e+02 -8.03698873e+01 | 2.71229102e+02 -1.24548693e+02 -8.03698873e+01 7 -1.15290676e+03 4.46565782e+01 1.19845529e+03 | -1.15290676e+03 4.46565782e+01 1.19845529e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lr, PBC = TTT (Configuration in file "config-Lr-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 41544.87929226716 2^p V(r_1,...,r_N) = 41544.87929226638 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.57067850e+03 -5.74417980e+03 1.55381971e+03 | -2.57067850e+03 -5.74417980e+03 1.55381971e+03 1 4.40189823e+03 4.80840375e+03 -5.97904125e+02 | 4.40189823e+03 4.80840375e+03 -5.97904125e+02 2 -4.27220547e+03 1.99405621e+03 -2.07262355e+03 | -4.27220547e+03 1.99405621e+03 -2.07262355e+03 3 2.44098573e+03 -1.05828017e+03 1.11670796e+03 | 2.44098573e+03 -1.05828017e+03 1.11670796e+03 4 -2.57067850e+03 -5.74417980e+03 1.55381971e+03 | -2.57067850e+03 -5.74417980e+03 1.55381971e+03 5 4.40189823e+03 4.80840375e+03 -5.97904125e+02 | 4.40189823e+03 4.80840375e+03 -5.97904125e+02 6 -4.27220547e+03 1.99405621e+03 -2.07262355e+03 | -4.27220547e+03 1.99405621e+03 -2.07262355e+03 7 2.44098573e+03 -1.05828017e+03 1.11670796e+03 | 2.44098573e+03 -1.05828017e+03 1.11670796e+03 8 -2.57067850e+03 -5.74417980e+03 1.55381971e+03 | -2.57067850e+03 -5.74417980e+03 1.55381971e+03 9 4.40189823e+03 4.80840375e+03 -5.97904125e+02 | 4.40189823e+03 4.80840375e+03 -5.97904125e+02 10 -4.27220547e+03 1.99405621e+03 -2.07262355e+03 | -4.27220547e+03 1.99405621e+03 -2.07262355e+03 11 2.44098573e+03 -1.05828017e+03 1.11670796e+03 | 2.44098573e+03 -1.05828017e+03 1.11670796e+03 12 -2.57067850e+03 -5.74417980e+03 1.55381971e+03 | -2.57067850e+03 -5.74417980e+03 1.55381971e+03 13 4.40189823e+03 4.80840375e+03 -5.97904125e+02 | 4.40189823e+03 4.80840375e+03 -5.97904125e+02 14 -4.27220547e+03 1.99405621e+03 -2.07262355e+03 | -4.27220547e+03 1.99405621e+03 -2.07262355e+03 15 2.44098573e+03 -1.05828017e+03 1.11670796e+03 | 2.44098573e+03 -1.05828017e+03 1.11670796e+03 16 -2.57067850e+03 -5.74417980e+03 1.55381971e+03 | -2.57067850e+03 -5.74417980e+03 1.55381971e+03 17 4.40189823e+03 4.80840375e+03 -5.97904125e+02 | 4.40189823e+03 4.80840375e+03 -5.97904125e+02 18 -4.27220547e+03 1.99405621e+03 -2.07262355e+03 | -4.27220547e+03 1.99405621e+03 -2.07262355e+03 19 2.44098573e+03 -1.05828017e+03 1.11670796e+03 | 2.44098573e+03 -1.05828017e+03 1.11670796e+03 20 -2.57067850e+03 -5.74417980e+03 1.55381971e+03 | -2.57067850e+03 -5.74417980e+03 1.55381971e+03 21 4.40189823e+03 4.80840375e+03 -5.97904125e+02 | 4.40189823e+03 4.80840375e+03 -5.97904125e+02 22 -4.27220547e+03 1.99405621e+03 -2.07262355e+03 | -4.27220547e+03 1.99405621e+03 -2.07262355e+03 23 2.44098573e+03 -1.05828017e+03 1.11670796e+03 | 2.44098573e+03 -1.05828017e+03 1.11670796e+03 24 -2.57067850e+03 -5.74417980e+03 1.55381971e+03 | -2.57067850e+03 -5.74417980e+03 1.55381971e+03 25 4.40189823e+03 4.80840375e+03 -5.97904125e+02 | 4.40189823e+03 4.80840375e+03 -5.97904125e+02 26 -4.27220547e+03 1.99405621e+03 -2.07262355e+03 | -4.27220547e+03 1.99405621e+03 -2.07262355e+03 27 2.44098573e+03 -1.05828017e+03 1.11670796e+03 | 2.44098573e+03 -1.05828017e+03 1.11670796e+03 28 -2.57067850e+03 -5.74417980e+03 1.55381971e+03 | -2.57067850e+03 -5.74417980e+03 1.55381971e+03 29 4.40189823e+03 4.80840375e+03 -5.97904125e+02 | 4.40189823e+03 4.80840375e+03 -5.97904125e+02 30 -4.27220547e+03 1.99405621e+03 -2.07262355e+03 | -4.27220547e+03 1.99405621e+03 -2.07262355e+03 31 2.44098573e+03 -1.05828017e+03 1.11670796e+03 | 2.44098573e+03 -1.05828017e+03 1.11670796e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lr, PBC = TTF (Configuration in file "config-Lr-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 58735.89930672314 2^p V(r_1,...,r_N) = 58735.8993067233 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.45115478e+04 -4.94686727e+04 -2.97983990e+04 | -2.45115478e+04 -4.94686727e+04 -2.97983990e+04 1 2.99276956e+04 2.83124367e+04 -1.18175453e+04 | 2.99276956e+04 2.83124367e+04 -1.18175453e+04 2 8.87612142e+03 -4.61593327e+03 1.29822495e+04 | 8.87612142e+03 -4.61593327e+03 1.29822495e+04 3 -1.42922692e+04 2.57721692e+04 2.86336948e+04 | -1.42922692e+04 2.57721692e+04 2.86336948e+04 4 -2.45115478e+04 -4.94686727e+04 -2.97983990e+04 | -2.45115478e+04 -4.94686727e+04 -2.97983990e+04 5 2.99276956e+04 2.83124367e+04 -1.18175453e+04 | 2.99276956e+04 2.83124367e+04 -1.18175453e+04 6 8.87612142e+03 -4.61593327e+03 1.29822495e+04 | 8.87612142e+03 -4.61593327e+03 1.29822495e+04 7 -1.42922692e+04 2.57721692e+04 2.86336948e+04 | -1.42922692e+04 2.57721692e+04 2.86336948e+04 8 -2.45115478e+04 -4.94686727e+04 -2.97983990e+04 | -2.45115478e+04 -4.94686727e+04 -2.97983990e+04 9 2.99276956e+04 2.83124367e+04 -1.18175453e+04 | 2.99276956e+04 2.83124367e+04 -1.18175453e+04 10 8.87612142e+03 -4.61593327e+03 1.29822495e+04 | 8.87612142e+03 -4.61593327e+03 1.29822495e+04 11 -1.42922692e+04 2.57721692e+04 2.86336948e+04 | -1.42922692e+04 2.57721692e+04 2.86336948e+04 12 -2.45115478e+04 -4.94686727e+04 -2.97983990e+04 | -2.45115478e+04 -4.94686727e+04 -2.97983990e+04 13 2.99276956e+04 2.83124367e+04 -1.18175453e+04 | 2.99276956e+04 2.83124367e+04 -1.18175453e+04 14 8.87612142e+03 -4.61593327e+03 1.29822495e+04 | 8.87612142e+03 -4.61593327e+03 1.29822495e+04 15 -1.42922692e+04 2.57721692e+04 2.86336948e+04 | -1.42922692e+04 2.57721692e+04 2.86336948e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lr, PBC = TFT (Configuration in file "config-Lr-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16814.253063313383 2^p V(r_1,...,r_N) = 16814.25306331327 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.35730400e+03 -3.31974456e+03 -2.89804480e+03 | -2.35730400e+03 -3.31974456e+03 -2.89804480e+03 1 -3.36392612e+03 3.12887543e+03 4.09267735e+03 | -3.36392612e+03 3.12887543e+03 4.09267735e+03 2 -1.70171523e+03 -6.69654791e+03 1.25659436e+03 | -1.70171523e+03 -6.69654791e+03 1.25659436e+03 3 7.42294535e+03 6.88741704e+03 -2.45122690e+03 | 7.42294535e+03 6.88741704e+03 -2.45122690e+03 4 -2.35730400e+03 -3.31974456e+03 -2.89804480e+03 | -2.35730400e+03 -3.31974456e+03 -2.89804480e+03 5 -3.36392612e+03 3.12887543e+03 4.09267735e+03 | -3.36392612e+03 3.12887543e+03 4.09267735e+03 6 -1.70171523e+03 -6.69654791e+03 1.25659436e+03 | -1.70171523e+03 -6.69654791e+03 1.25659436e+03 7 7.42294535e+03 6.88741704e+03 -2.45122690e+03 | 7.42294535e+03 6.88741704e+03 -2.45122690e+03 8 -2.35730400e+03 -3.31974456e+03 -2.89804480e+03 | -2.35730400e+03 -3.31974456e+03 -2.89804480e+03 9 -3.36392612e+03 3.12887543e+03 4.09267735e+03 | -3.36392612e+03 3.12887543e+03 4.09267735e+03 10 -1.70171523e+03 -6.69654791e+03 1.25659436e+03 | -1.70171523e+03 -6.69654791e+03 1.25659436e+03 11 7.42294535e+03 6.88741704e+03 -2.45122690e+03 | 7.42294535e+03 6.88741704e+03 -2.45122690e+03 12 -2.35730400e+03 -3.31974456e+03 -2.89804480e+03 | -2.35730400e+03 -3.31974456e+03 -2.89804480e+03 13 -3.36392612e+03 3.12887543e+03 4.09267735e+03 | -3.36392612e+03 3.12887543e+03 4.09267735e+03 14 -1.70171523e+03 -6.69654791e+03 1.25659436e+03 | -1.70171523e+03 -6.69654791e+03 1.25659436e+03 15 7.42294535e+03 6.88741704e+03 -2.45122690e+03 | 7.42294535e+03 6.88741704e+03 -2.45122690e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lr, PBC = TFF (Configuration in file "config-Lr-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 60110.26121465225 2^p V(r_1,...,r_N) = 60110.26121465231 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.24796036e+04 -1.91568211e+04 -5.75565293e+04 | -6.24796036e+04 -1.91568211e+04 -5.75565293e+04 1 1.64509731e+04 9.73912594e+04 -7.50079248e+04 | 1.64509731e+04 9.73912594e+04 -7.50079248e+04 2 4.45520724e+04 -9.25455309e+04 1.15484071e+05 | 4.45520724e+04 -9.25455309e+04 1.15484071e+05 3 1.47655811e+03 1.43110926e+04 1.70803826e+04 | 1.47655811e+03 1.43110926e+04 1.70803826e+04 4 -6.24796036e+04 -1.91568211e+04 -5.75565293e+04 | -6.24796036e+04 -1.91568211e+04 -5.75565293e+04 5 1.64509731e+04 9.73912594e+04 -7.50079248e+04 | 1.64509731e+04 9.73912594e+04 -7.50079248e+04 6 4.45520724e+04 -9.25455309e+04 1.15484071e+05 | 4.45520724e+04 -9.25455309e+04 1.15484071e+05 7 1.47655811e+03 1.43110926e+04 1.70803826e+04 | 1.47655811e+03 1.43110926e+04 1.70803826e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lr, PBC = FTT (Configuration in file "config-Lr-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 24434.616040861136 2^p V(r_1,...,r_N) = 24434.616040861045 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.33880021e+03 -2.11109772e+03 2.88691845e+03 | -3.33880021e+03 -2.11109772e+03 2.88691845e+03 1 6.70900360e+03 -7.11599413e+03 7.75344098e+03 | 6.70900360e+03 -7.11599413e+03 7.75344098e+03 2 8.21754553e+03 1.36870772e+04 -6.34372533e+03 | 8.21754553e+03 1.36870772e+04 -6.34372533e+03 3 -1.15877489e+04 -4.45998537e+03 -4.29663410e+03 | -1.15877489e+04 -4.45998537e+03 -4.29663410e+03 4 -3.33880021e+03 -2.11109772e+03 2.88691845e+03 | -3.33880021e+03 -2.11109772e+03 2.88691845e+03 5 6.70900360e+03 -7.11599413e+03 7.75344098e+03 | 6.70900360e+03 -7.11599413e+03 7.75344098e+03 6 8.21754553e+03 1.36870772e+04 -6.34372533e+03 | 8.21754553e+03 1.36870772e+04 -6.34372533e+03 7 -1.15877489e+04 -4.45998537e+03 -4.29663410e+03 | -1.15877489e+04 -4.45998537e+03 -4.29663410e+03 8 -3.33880021e+03 -2.11109772e+03 2.88691845e+03 | -3.33880021e+03 -2.11109772e+03 2.88691845e+03 9 6.70900360e+03 -7.11599413e+03 7.75344098e+03 | 6.70900360e+03 -7.11599413e+03 7.75344098e+03 10 8.21754553e+03 1.36870772e+04 -6.34372533e+03 | 8.21754553e+03 1.36870772e+04 -6.34372533e+03 11 -1.15877489e+04 -4.45998537e+03 -4.29663410e+03 | -1.15877489e+04 -4.45998537e+03 -4.29663410e+03 12 -3.33880021e+03 -2.11109772e+03 2.88691845e+03 | -3.33880021e+03 -2.11109772e+03 2.88691845e+03 13 6.70900360e+03 -7.11599413e+03 7.75344098e+03 | 6.70900360e+03 -7.11599413e+03 7.75344098e+03 14 8.21754553e+03 1.36870772e+04 -6.34372533e+03 | 8.21754553e+03 1.36870772e+04 -6.34372533e+03 15 -1.15877489e+04 -4.45998537e+03 -4.29663410e+03 | -1.15877489e+04 -4.45998537e+03 -4.29663410e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lr, PBC = FTF (Configuration in file "config-Lr-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14963.144323600316 2^p V(r_1,...,r_N) = 14963.144323600312 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.46018187e+03 1.80872824e+04 -1.75949862e+04 | -9.46018187e+03 1.80872824e+04 -1.75949862e+04 1 6.95220786e+03 -1.25968715e+04 -1.28898770e+04 | 6.95220786e+03 -1.25968715e+04 -1.28898770e+04 2 4.02068803e+03 1.03973733e+04 1.30247830e+04 | 4.02068803e+03 1.03973733e+04 1.30247830e+04 3 -1.51271402e+03 -1.58877841e+04 1.74600802e+04 | -1.51271402e+03 -1.58877841e+04 1.74600802e+04 4 -9.46018187e+03 1.80872824e+04 -1.75949862e+04 | -9.46018187e+03 1.80872824e+04 -1.75949862e+04 5 6.95220786e+03 -1.25968715e+04 -1.28898770e+04 | 6.95220786e+03 -1.25968715e+04 -1.28898770e+04 6 4.02068803e+03 1.03973733e+04 1.30247830e+04 | 4.02068803e+03 1.03973733e+04 1.30247830e+04 7 -1.51271402e+03 -1.58877841e+04 1.74600802e+04 | -1.51271402e+03 -1.58877841e+04 1.74600802e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lr, PBC = FFT (Configuration in file "config-Lr-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 32718.87954651031 2^p V(r_1,...,r_N) = 32718.879546510358 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.85282042e+04 -3.50583174e+04 3.63067601e+04 | -1.85282042e+04 -3.50583174e+04 3.63067601e+04 1 3.74930996e+04 1.87319971e+04 2.57434728e+04 | 3.74930996e+04 1.87319971e+04 2.57434728e+04 2 1.62727945e+04 -1.24102121e+04 -1.13384018e+04 | 1.62727945e+04 -1.24102121e+04 -1.13384018e+04 3 -3.52376899e+04 2.87365324e+04 -5.07118311e+04 | -3.52376899e+04 2.87365324e+04 -5.07118311e+04 4 -1.85282042e+04 -3.50583174e+04 3.63067601e+04 | -1.85282042e+04 -3.50583174e+04 3.63067601e+04 5 3.74930996e+04 1.87319971e+04 2.57434728e+04 | 3.74930996e+04 1.87319971e+04 2.57434728e+04 6 1.62727945e+04 -1.24102121e+04 -1.13384018e+04 | 1.62727945e+04 -1.24102121e+04 -1.13384018e+04 7 -3.52376899e+04 2.87365324e+04 -5.07118311e+04 | -3.52376899e+04 2.87365324e+04 -5.07118311e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lu, PBC = TTT (Configuration in file "config-Lu-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 880244.2473032405 2^p V(r_1,...,r_N) = 880244.2473032617 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.19062488e+04 -1.96868114e+05 1.08311488e+05 | 7.19062488e+04 -1.96868114e+05 1.08311488e+05 1 -1.21070357e+05 1.47796980e+05 -1.09613989e+05 | -1.21070357e+05 1.47796980e+05 -1.09613989e+05 2 -7.23595095e+04 -9.35297012e+04 7.08810134e+04 | -7.23595095e+04 -9.35297012e+04 7.08810134e+04 3 1.21523617e+05 1.42600836e+05 -6.95785122e+04 | 1.21523617e+05 1.42600836e+05 -6.95785122e+04 4 7.19062488e+04 -1.96868114e+05 1.08311488e+05 | 7.19062488e+04 -1.96868114e+05 1.08311488e+05 5 -1.21070357e+05 1.47796980e+05 -1.09613989e+05 | -1.21070357e+05 1.47796980e+05 -1.09613989e+05 6 -7.23595095e+04 -9.35297012e+04 7.08810134e+04 | -7.23595095e+04 -9.35297012e+04 7.08810134e+04 7 1.21523617e+05 1.42600836e+05 -6.95785122e+04 | 1.21523617e+05 1.42600836e+05 -6.95785122e+04 8 7.19062488e+04 -1.96868114e+05 1.08311488e+05 | 7.19062488e+04 -1.96868114e+05 1.08311488e+05 9 -1.21070357e+05 1.47796980e+05 -1.09613989e+05 | -1.21070357e+05 1.47796980e+05 -1.09613989e+05 10 -7.23595095e+04 -9.35297012e+04 7.08810134e+04 | -7.23595095e+04 -9.35297012e+04 7.08810134e+04 11 1.21523617e+05 1.42600836e+05 -6.95785122e+04 | 1.21523617e+05 1.42600836e+05 -6.95785122e+04 12 7.19062488e+04 -1.96868114e+05 1.08311488e+05 | 7.19062488e+04 -1.96868114e+05 1.08311488e+05 13 -1.21070357e+05 1.47796980e+05 -1.09613989e+05 | -1.21070357e+05 1.47796980e+05 -1.09613989e+05 14 -7.23595095e+04 -9.35297012e+04 7.08810134e+04 | -7.23595095e+04 -9.35297012e+04 7.08810134e+04 15 1.21523617e+05 1.42600836e+05 -6.95785122e+04 | 1.21523617e+05 1.42600836e+05 -6.95785122e+04 16 7.19062488e+04 -1.96868114e+05 1.08311488e+05 | 7.19062488e+04 -1.96868114e+05 1.08311488e+05 17 -1.21070357e+05 1.47796980e+05 -1.09613989e+05 | -1.21070357e+05 1.47796980e+05 -1.09613989e+05 18 -7.23595095e+04 -9.35297012e+04 7.08810134e+04 | -7.23595095e+04 -9.35297012e+04 7.08810134e+04 19 1.21523617e+05 1.42600836e+05 -6.95785122e+04 | 1.21523617e+05 1.42600836e+05 -6.95785122e+04 20 7.19062488e+04 -1.96868114e+05 1.08311488e+05 | 7.19062488e+04 -1.96868114e+05 1.08311488e+05 21 -1.21070357e+05 1.47796980e+05 -1.09613989e+05 | -1.21070357e+05 1.47796980e+05 -1.09613989e+05 22 -7.23595095e+04 -9.35297012e+04 7.08810134e+04 | -7.23595095e+04 -9.35297012e+04 7.08810134e+04 23 1.21523617e+05 1.42600836e+05 -6.95785122e+04 | 1.21523617e+05 1.42600836e+05 -6.95785122e+04 24 7.19062488e+04 -1.96868114e+05 1.08311488e+05 | 7.19062488e+04 -1.96868114e+05 1.08311488e+05 25 -1.21070357e+05 1.47796980e+05 -1.09613989e+05 | -1.21070357e+05 1.47796980e+05 -1.09613989e+05 26 -7.23595095e+04 -9.35297012e+04 7.08810134e+04 | -7.23595095e+04 -9.35297012e+04 7.08810134e+04 27 1.21523617e+05 1.42600836e+05 -6.95785122e+04 | 1.21523617e+05 1.42600836e+05 -6.95785122e+04 28 7.19062488e+04 -1.96868114e+05 1.08311488e+05 | 7.19062488e+04 -1.96868114e+05 1.08311488e+05 29 -1.21070357e+05 1.47796980e+05 -1.09613989e+05 | -1.21070357e+05 1.47796980e+05 -1.09613989e+05 30 -7.23595095e+04 -9.35297012e+04 7.08810134e+04 | -7.23595095e+04 -9.35297012e+04 7.08810134e+04 31 1.21523617e+05 1.42600836e+05 -6.95785122e+04 | 1.21523617e+05 1.42600836e+05 -6.95785122e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lu, PBC = TTF (Configuration in file "config-Lu-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1101785.7739304858 2^p V(r_1,...,r_N) = 1101785.7739304902 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.97960720e+04 -3.60799701e+05 -3.83607342e+05 | 2.97960720e+04 -3.60799701e+05 -3.83607342e+05 1 -7.00151801e+05 -2.32539449e+05 -8.46278477e+05 | -7.00151801e+05 -2.32539449e+05 -8.46278477e+05 2 1.55761441e+04 2.21698422e+05 2.90458219e+05 | 1.55761441e+04 2.21698422e+05 2.90458219e+05 3 6.54779585e+05 3.71640728e+05 9.39427600e+05 | 6.54779585e+05 3.71640728e+05 9.39427600e+05 4 2.97960720e+04 -3.60799701e+05 -3.83607342e+05 | 2.97960720e+04 -3.60799701e+05 -3.83607342e+05 5 -7.00151801e+05 -2.32539449e+05 -8.46278477e+05 | -7.00151801e+05 -2.32539449e+05 -8.46278477e+05 6 1.55761441e+04 2.21698422e+05 2.90458219e+05 | 1.55761441e+04 2.21698422e+05 2.90458219e+05 7 6.54779585e+05 3.71640728e+05 9.39427600e+05 | 6.54779585e+05 3.71640728e+05 9.39427600e+05 8 2.97960720e+04 -3.60799701e+05 -3.83607342e+05 | 2.97960720e+04 -3.60799701e+05 -3.83607342e+05 9 -7.00151801e+05 -2.32539449e+05 -8.46278477e+05 | -7.00151801e+05 -2.32539449e+05 -8.46278477e+05 10 1.55761441e+04 2.21698422e+05 2.90458219e+05 | 1.55761441e+04 2.21698422e+05 2.90458219e+05 11 6.54779585e+05 3.71640728e+05 9.39427600e+05 | 6.54779585e+05 3.71640728e+05 9.39427600e+05 12 2.97960720e+04 -3.60799701e+05 -3.83607342e+05 | 2.97960720e+04 -3.60799701e+05 -3.83607342e+05 13 -7.00151801e+05 -2.32539449e+05 -8.46278477e+05 | -7.00151801e+05 -2.32539449e+05 -8.46278477e+05 14 1.55761441e+04 2.21698422e+05 2.90458219e+05 | 1.55761441e+04 2.21698422e+05 2.90458219e+05 15 6.54779585e+05 3.71640728e+05 9.39427600e+05 | 6.54779585e+05 3.71640728e+05 9.39427600e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lu, PBC = TFT (Configuration in file "config-Lu-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 424387.05239602143 2^p V(r_1,...,r_N) = 424387.05239602015 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.83876292e+04 -8.87043887e+04 -7.55848009e+04 | -5.83876292e+04 -8.87043887e+04 -7.55848009e+04 1 3.62725878e+04 4.57172576e+04 -3.09999909e+04 | 3.62725878e+04 4.57172576e+04 -3.09999909e+04 2 3.62747098e+05 -3.58570321e+05 4.86322869e+04 | 3.62747098e+05 -3.58570321e+05 4.86322869e+04 3 -3.40632057e+05 4.01557453e+05 5.79525049e+04 | -3.40632057e+05 4.01557453e+05 5.79525049e+04 4 -5.83876292e+04 -8.87043887e+04 -7.55848009e+04 | -5.83876292e+04 -8.87043887e+04 -7.55848009e+04 5 3.62725878e+04 4.57172576e+04 -3.09999909e+04 | 3.62725878e+04 4.57172576e+04 -3.09999909e+04 6 3.62747098e+05 -3.58570321e+05 4.86322869e+04 | 3.62747098e+05 -3.58570321e+05 4.86322869e+04 7 -3.40632057e+05 4.01557453e+05 5.79525049e+04 | -3.40632057e+05 4.01557453e+05 5.79525049e+04 8 -5.83876292e+04 -8.87043887e+04 -7.55848009e+04 | -5.83876292e+04 -8.87043887e+04 -7.55848009e+04 9 3.62725878e+04 4.57172576e+04 -3.09999909e+04 | 3.62725878e+04 4.57172576e+04 -3.09999909e+04 10 3.62747098e+05 -3.58570321e+05 4.86322869e+04 | 3.62747098e+05 -3.58570321e+05 4.86322869e+04 11 -3.40632057e+05 4.01557453e+05 5.79525049e+04 | -3.40632057e+05 4.01557453e+05 5.79525049e+04 12 -5.83876292e+04 -8.87043887e+04 -7.55848009e+04 | -5.83876292e+04 -8.87043887e+04 -7.55848009e+04 13 3.62725878e+04 4.57172576e+04 -3.09999909e+04 | 3.62725878e+04 4.57172576e+04 -3.09999909e+04 14 3.62747098e+05 -3.58570321e+05 4.86322869e+04 | 3.62747098e+05 -3.58570321e+05 4.86322869e+04 15 -3.40632057e+05 4.01557453e+05 5.79525049e+04 | -3.40632057e+05 4.01557453e+05 5.79525049e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lu, PBC = TFF (Configuration in file "config-Lu-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 146092.55548134763 2^p V(r_1,...,r_N) = 146092.55548134766 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.63351143e+04 -6.87508618e+04 -8.13076256e+04 | -8.63351143e+04 -6.87508618e+04 -8.13076256e+04 1 1.74306689e+04 1.97216398e+05 -1.97016573e+05 | 1.74306689e+04 1.97216398e+05 -1.97016573e+05 2 3.77374107e+04 -1.72284180e+05 2.15009511e+05 | 3.77374107e+04 -1.72284180e+05 2.15009511e+05 3 3.11670348e+04 4.38186445e+04 6.33146875e+04 | 3.11670348e+04 4.38186445e+04 6.33146875e+04 4 -8.63351143e+04 -6.87508618e+04 -8.13076256e+04 | -8.63351143e+04 -6.87508618e+04 -8.13076256e+04 5 1.74306689e+04 1.97216398e+05 -1.97016573e+05 | 1.74306689e+04 1.97216398e+05 -1.97016573e+05 6 3.77374107e+04 -1.72284180e+05 2.15009511e+05 | 3.77374107e+04 -1.72284180e+05 2.15009511e+05 7 3.11670348e+04 4.38186445e+04 6.33146875e+04 | 3.11670348e+04 4.38186445e+04 6.33146875e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lu, PBC = FTT (Configuration in file "config-Lu-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 437236.3674908789 2^p V(r_1,...,r_N) = 437236.3674908763 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.63279536e+04 -3.98161955e+05 -3.57005670e+05 | -9.63279536e+04 -3.98161955e+05 -3.57005670e+05 1 1.30166982e+05 5.29928127e+04 -6.05592056e+04 | 1.30166982e+05 5.29928127e+04 -6.05592056e+04 2 2.30249008e+04 2.32381952e+04 -2.46744669e+04 | 2.30249008e+04 2.32381952e+04 -2.46744669e+04 3 -5.68639288e+04 3.21930947e+05 4.42239342e+05 | -5.68639288e+04 3.21930947e+05 4.42239342e+05 4 -9.63279536e+04 -3.98161955e+05 -3.57005670e+05 | -9.63279536e+04 -3.98161955e+05 -3.57005670e+05 5 1.30166982e+05 5.29928127e+04 -6.05592056e+04 | 1.30166982e+05 5.29928127e+04 -6.05592056e+04 6 2.30249008e+04 2.32381952e+04 -2.46744669e+04 | 2.30249008e+04 2.32381952e+04 -2.46744669e+04 7 -5.68639288e+04 3.21930947e+05 4.42239342e+05 | -5.68639288e+04 3.21930947e+05 4.42239342e+05 8 -9.63279536e+04 -3.98161955e+05 -3.57005670e+05 | -9.63279536e+04 -3.98161955e+05 -3.57005670e+05 9 1.30166982e+05 5.29928127e+04 -6.05592056e+04 | 1.30166982e+05 5.29928127e+04 -6.05592056e+04 10 2.30249008e+04 2.32381952e+04 -2.46744669e+04 | 2.30249008e+04 2.32381952e+04 -2.46744669e+04 11 -5.68639288e+04 3.21930947e+05 4.42239342e+05 | -5.68639288e+04 3.21930947e+05 4.42239342e+05 12 -9.63279536e+04 -3.98161955e+05 -3.57005670e+05 | -9.63279536e+04 -3.98161955e+05 -3.57005670e+05 13 1.30166982e+05 5.29928127e+04 -6.05592056e+04 | 1.30166982e+05 5.29928127e+04 -6.05592056e+04 14 2.30249008e+04 2.32381952e+04 -2.46744669e+04 | 2.30249008e+04 2.32381952e+04 -2.46744669e+04 15 -5.68639288e+04 3.21930947e+05 4.42239342e+05 | -5.68639288e+04 3.21930947e+05 4.42239342e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lu, PBC = FTF (Configuration in file "config-Lu-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 66592.24832090801 2^p V(r_1,...,r_N) = 66592.24832090797 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.42635212e+04 3.42775874e+04 -8.17602384e+04 | -3.42635212e+04 3.42775874e+04 -8.17602384e+04 1 1.59495243e+04 -1.26612912e+04 -2.00178093e+04 | 1.59495243e+04 -1.26612912e+04 -2.00178093e+04 2 7.18724000e+04 3.96848527e+04 6.19502726e+04 | 7.18724000e+04 3.96848527e+04 6.19502726e+04 3 -5.35584031e+04 -6.13011489e+04 3.98277751e+04 | -5.35584031e+04 -6.13011489e+04 3.98277751e+04 4 -3.42635212e+04 3.42775874e+04 -8.17602384e+04 | -3.42635212e+04 3.42775874e+04 -8.17602384e+04 5 1.59495243e+04 -1.26612912e+04 -2.00178093e+04 | 1.59495243e+04 -1.26612912e+04 -2.00178093e+04 6 7.18724000e+04 3.96848527e+04 6.19502726e+04 | 7.18724000e+04 3.96848527e+04 6.19502726e+04 7 -5.35584031e+04 -6.13011489e+04 3.98277751e+04 | -5.35584031e+04 -6.13011489e+04 3.98277751e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lu, PBC = FFT (Configuration in file "config-Lu-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 115159.16503012682 2^p V(r_1,...,r_N) = 115159.16503012694 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.42226420e+05 -6.84333330e+04 1.48606652e+05 | -1.42226420e+05 -6.84333330e+04 1.48606652e+05 1 5.13871513e+04 4.56813510e+04 6.99727066e+03 | 5.13871513e+04 4.56813510e+04 6.99727066e+03 2 1.32529592e+05 -6.37930815e+04 -1.17700187e+05 | 1.32529592e+05 -6.37930815e+04 -1.17700187e+05 3 -4.16903227e+04 8.65450634e+04 -3.79037359e+04 | -4.16903227e+04 8.65450634e+04 -3.79037359e+04 4 -1.42226420e+05 -6.84333330e+04 1.48606652e+05 | -1.42226420e+05 -6.84333330e+04 1.48606652e+05 5 5.13871513e+04 4.56813510e+04 6.99727066e+03 | 5.13871513e+04 4.56813510e+04 6.99727066e+03 6 1.32529592e+05 -6.37930815e+04 -1.17700187e+05 | 1.32529592e+05 -6.37930815e+04 -1.17700187e+05 7 -4.16903227e+04 8.65450634e+04 -3.79037359e+04 | -4.16903227e+04 8.65450634e+04 -3.79037359e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lv, PBC = TTT (Configuration in file "config-Lv-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 518859.3297877207 2^p V(r_1,...,r_N) = 518859.3297877495 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.92003421e+04 -4.82432300e+04 -3.60303932e+04 | -3.92003421e+04 -4.82432300e+04 -3.60303932e+04 1 1.28868173e+05 4.03471683e+04 -1.26932977e+05 | 1.28868173e+05 4.03471683e+04 -1.26932977e+05 2 1.05803779e+05 -1.10993502e+05 2.34161072e+04 | 1.05803779e+05 -1.10993502e+05 2.34161072e+04 3 -1.95471609e+05 1.18889564e+05 1.39547263e+05 | -1.95471609e+05 1.18889564e+05 1.39547263e+05 4 -3.92003421e+04 -4.82432300e+04 -3.60303932e+04 | -3.92003421e+04 -4.82432300e+04 -3.60303932e+04 5 1.28868173e+05 4.03471683e+04 -1.26932977e+05 | 1.28868173e+05 4.03471683e+04 -1.26932977e+05 6 1.05803779e+05 -1.10993502e+05 2.34161072e+04 | 1.05803779e+05 -1.10993502e+05 2.34161072e+04 7 -1.95471609e+05 1.18889564e+05 1.39547263e+05 | -1.95471609e+05 1.18889564e+05 1.39547263e+05 8 -3.92003421e+04 -4.82432300e+04 -3.60303932e+04 | -3.92003421e+04 -4.82432300e+04 -3.60303932e+04 9 1.28868173e+05 4.03471683e+04 -1.26932977e+05 | 1.28868173e+05 4.03471683e+04 -1.26932977e+05 10 1.05803779e+05 -1.10993502e+05 2.34161072e+04 | 1.05803779e+05 -1.10993502e+05 2.34161072e+04 11 -1.95471609e+05 1.18889564e+05 1.39547263e+05 | -1.95471609e+05 1.18889564e+05 1.39547263e+05 12 -3.92003421e+04 -4.82432300e+04 -3.60303932e+04 | -3.92003421e+04 -4.82432300e+04 -3.60303932e+04 13 1.28868173e+05 4.03471683e+04 -1.26932977e+05 | 1.28868173e+05 4.03471683e+04 -1.26932977e+05 14 1.05803779e+05 -1.10993502e+05 2.34161072e+04 | 1.05803779e+05 -1.10993502e+05 2.34161072e+04 15 -1.95471609e+05 1.18889564e+05 1.39547263e+05 | -1.95471609e+05 1.18889564e+05 1.39547263e+05 16 -3.92003421e+04 -4.82432300e+04 -3.60303932e+04 | -3.92003421e+04 -4.82432300e+04 -3.60303932e+04 17 1.28868173e+05 4.03471683e+04 -1.26932977e+05 | 1.28868173e+05 4.03471683e+04 -1.26932977e+05 18 1.05803779e+05 -1.10993502e+05 2.34161072e+04 | 1.05803779e+05 -1.10993502e+05 2.34161072e+04 19 -1.95471609e+05 1.18889564e+05 1.39547263e+05 | -1.95471609e+05 1.18889564e+05 1.39547263e+05 20 -3.92003421e+04 -4.82432300e+04 -3.60303932e+04 | -3.92003421e+04 -4.82432300e+04 -3.60303932e+04 21 1.28868173e+05 4.03471683e+04 -1.26932977e+05 | 1.28868173e+05 4.03471683e+04 -1.26932977e+05 22 1.05803779e+05 -1.10993502e+05 2.34161072e+04 | 1.05803779e+05 -1.10993502e+05 2.34161072e+04 23 -1.95471609e+05 1.18889564e+05 1.39547263e+05 | -1.95471609e+05 1.18889564e+05 1.39547263e+05 24 -3.92003421e+04 -4.82432300e+04 -3.60303932e+04 | -3.92003421e+04 -4.82432300e+04 -3.60303932e+04 25 1.28868173e+05 4.03471683e+04 -1.26932977e+05 | 1.28868173e+05 4.03471683e+04 -1.26932977e+05 26 1.05803779e+05 -1.10993502e+05 2.34161072e+04 | 1.05803779e+05 -1.10993502e+05 2.34161072e+04 27 -1.95471609e+05 1.18889564e+05 1.39547263e+05 | -1.95471609e+05 1.18889564e+05 1.39547263e+05 28 -3.92003421e+04 -4.82432300e+04 -3.60303932e+04 | -3.92003421e+04 -4.82432300e+04 -3.60303932e+04 29 1.28868173e+05 4.03471683e+04 -1.26932977e+05 | 1.28868173e+05 4.03471683e+04 -1.26932977e+05 30 1.05803779e+05 -1.10993502e+05 2.34161072e+04 | 1.05803779e+05 -1.10993502e+05 2.34161072e+04 31 -1.95471609e+05 1.18889564e+05 1.39547263e+05 | -1.95471609e+05 1.18889564e+05 1.39547263e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lv, PBC = TTF (Configuration in file "config-Lv-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 191995.48705887137 2^p V(r_1,...,r_N) = 191995.48705887402 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.73209862e+03 -3.85186932e+04 -4.76524331e+04 | 2.73209862e+03 -3.85186932e+04 -4.76524331e+04 1 2.44437026e+04 9.38353057e+04 -1.04064911e+05 | 2.44437026e+04 9.38353057e+04 -1.04064911e+05 2 1.95598918e+04 -1.01227406e+05 1.04377083e+05 | 1.95598918e+04 -1.01227406e+05 1.04377083e+05 3 -4.67356931e+04 4.59107933e+04 4.73402608e+04 | -4.67356931e+04 4.59107933e+04 4.73402608e+04 4 2.73209862e+03 -3.85186932e+04 -4.76524331e+04 | 2.73209862e+03 -3.85186932e+04 -4.76524331e+04 5 2.44437026e+04 9.38353057e+04 -1.04064911e+05 | 2.44437026e+04 9.38353057e+04 -1.04064911e+05 6 1.95598918e+04 -1.01227406e+05 1.04377083e+05 | 1.95598918e+04 -1.01227406e+05 1.04377083e+05 7 -4.67356931e+04 4.59107933e+04 4.73402608e+04 | -4.67356931e+04 4.59107933e+04 4.73402608e+04 8 2.73209862e+03 -3.85186932e+04 -4.76524331e+04 | 2.73209862e+03 -3.85186932e+04 -4.76524331e+04 9 2.44437026e+04 9.38353057e+04 -1.04064911e+05 | 2.44437026e+04 9.38353057e+04 -1.04064911e+05 10 1.95598918e+04 -1.01227406e+05 1.04377083e+05 | 1.95598918e+04 -1.01227406e+05 1.04377083e+05 11 -4.67356931e+04 4.59107933e+04 4.73402608e+04 | -4.67356931e+04 4.59107933e+04 4.73402608e+04 12 2.73209862e+03 -3.85186932e+04 -4.76524331e+04 | 2.73209862e+03 -3.85186932e+04 -4.76524331e+04 13 2.44437026e+04 9.38353057e+04 -1.04064911e+05 | 2.44437026e+04 9.38353057e+04 -1.04064911e+05 14 1.95598918e+04 -1.01227406e+05 1.04377083e+05 | 1.95598918e+04 -1.01227406e+05 1.04377083e+05 15 -4.67356931e+04 4.59107933e+04 4.73402608e+04 | -4.67356931e+04 4.59107933e+04 4.73402608e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lv, PBC = TFT (Configuration in file "config-Lv-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 307114.5078729101 2^p V(r_1,...,r_N) = 307114.5078729134 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.48559877e+05 -1.77497392e+05 7.00337437e+04 | 1.48559877e+05 -1.77497392e+05 7.00337437e+04 1 -2.88019824e+05 1.36699697e+05 1.41898791e+05 | -2.88019824e+05 1.36699697e+05 1.41898791e+05 2 -2.32700542e+04 -4.72517272e+04 -3.48898439e+04 | -2.32700542e+04 -4.72517272e+04 -3.48898439e+04 3 1.62730002e+05 8.80494230e+04 -1.77042690e+05 | 1.62730002e+05 8.80494230e+04 -1.77042690e+05 4 1.48559877e+05 -1.77497392e+05 7.00337437e+04 | 1.48559877e+05 -1.77497392e+05 7.00337437e+04 5 -2.88019824e+05 1.36699697e+05 1.41898791e+05 | -2.88019824e+05 1.36699697e+05 1.41898791e+05 6 -2.32700542e+04 -4.72517272e+04 -3.48898439e+04 | -2.32700542e+04 -4.72517272e+04 -3.48898439e+04 7 1.62730002e+05 8.80494230e+04 -1.77042690e+05 | 1.62730002e+05 8.80494230e+04 -1.77042690e+05 8 1.48559877e+05 -1.77497392e+05 7.00337437e+04 | 1.48559877e+05 -1.77497392e+05 7.00337437e+04 9 -2.88019824e+05 1.36699697e+05 1.41898791e+05 | -2.88019824e+05 1.36699697e+05 1.41898791e+05 10 -2.32700542e+04 -4.72517272e+04 -3.48898439e+04 | -2.32700542e+04 -4.72517272e+04 -3.48898439e+04 11 1.62730002e+05 8.80494230e+04 -1.77042690e+05 | 1.62730002e+05 8.80494230e+04 -1.77042690e+05 12 1.48559877e+05 -1.77497392e+05 7.00337437e+04 | 1.48559877e+05 -1.77497392e+05 7.00337437e+04 13 -2.88019824e+05 1.36699697e+05 1.41898791e+05 | -2.88019824e+05 1.36699697e+05 1.41898791e+05 14 -2.32700542e+04 -4.72517272e+04 -3.48898439e+04 | -2.32700542e+04 -4.72517272e+04 -3.48898439e+04 15 1.62730002e+05 8.80494230e+04 -1.77042690e+05 | 1.62730002e+05 8.80494230e+04 -1.77042690e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lv, PBC = TFF (Configuration in file "config-Lv-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 40255.81751959974 2^p V(r_1,...,r_N) = 40255.81751959973 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.48999963e+03 -3.28869546e+04 -3.79021876e+04 | -9.48999963e+03 -3.28869546e+04 -3.79021876e+04 1 -2.09262939e+03 1.73716715e+04 -1.86438784e+04 | -2.09262939e+03 1.73716715e+04 -1.86438784e+04 2 2.84492302e+04 -2.90986076e+04 2.79964059e+04 | 2.84492302e+04 -2.90986076e+04 2.79964059e+04 3 -1.68666012e+04 4.46138907e+04 2.85496600e+04 | -1.68666012e+04 4.46138907e+04 2.85496600e+04 4 -9.48999963e+03 -3.28869546e+04 -3.79021876e+04 | -9.48999963e+03 -3.28869546e+04 -3.79021876e+04 5 -2.09262939e+03 1.73716715e+04 -1.86438784e+04 | -2.09262939e+03 1.73716715e+04 -1.86438784e+04 6 2.84492302e+04 -2.90986076e+04 2.79964059e+04 | 2.84492302e+04 -2.90986076e+04 2.79964059e+04 7 -1.68666012e+04 4.46138907e+04 2.85496600e+04 | -1.68666012e+04 4.46138907e+04 2.85496600e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lv, PBC = FTT (Configuration in file "config-Lv-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 238856.75919201056 2^p V(r_1,...,r_N) = 238856.75919201257 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.90000688e+04 3.57826913e+04 -2.05469252e+04 | -3.90000688e+04 3.57826913e+04 -2.05469252e+04 1 5.56072780e+04 1.61490686e+05 1.46433691e+05 | 5.56072780e+04 1.61490686e+05 1.46433691e+05 2 2.40469505e+04 -1.69811388e+05 -1.46869617e+05 | 2.40469505e+04 -1.69811388e+05 -1.46869617e+05 3 -4.06541597e+04 -2.74619886e+04 2.09828505e+04 | -4.06541597e+04 -2.74619886e+04 2.09828505e+04 4 -3.90000688e+04 3.57826913e+04 -2.05469252e+04 | -3.90000688e+04 3.57826913e+04 -2.05469252e+04 5 5.56072780e+04 1.61490686e+05 1.46433691e+05 | 5.56072780e+04 1.61490686e+05 1.46433691e+05 6 2.40469505e+04 -1.69811388e+05 -1.46869617e+05 | 2.40469505e+04 -1.69811388e+05 -1.46869617e+05 7 -4.06541597e+04 -2.74619886e+04 2.09828505e+04 | -4.06541597e+04 -2.74619886e+04 2.09828505e+04 8 -3.90000688e+04 3.57826913e+04 -2.05469252e+04 | -3.90000688e+04 3.57826913e+04 -2.05469252e+04 9 5.56072780e+04 1.61490686e+05 1.46433691e+05 | 5.56072780e+04 1.61490686e+05 1.46433691e+05 10 2.40469505e+04 -1.69811388e+05 -1.46869617e+05 | 2.40469505e+04 -1.69811388e+05 -1.46869617e+05 11 -4.06541597e+04 -2.74619886e+04 2.09828505e+04 | -4.06541597e+04 -2.74619886e+04 2.09828505e+04 12 -3.90000688e+04 3.57826913e+04 -2.05469252e+04 | -3.90000688e+04 3.57826913e+04 -2.05469252e+04 13 5.56072780e+04 1.61490686e+05 1.46433691e+05 | 5.56072780e+04 1.61490686e+05 1.46433691e+05 14 2.40469505e+04 -1.69811388e+05 -1.46869617e+05 | 2.40469505e+04 -1.69811388e+05 -1.46869617e+05 15 -4.06541597e+04 -2.74619886e+04 2.09828505e+04 | -4.06541597e+04 -2.74619886e+04 2.09828505e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lv, PBC = FTF (Configuration in file "config-Lv-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 25050.288038353672 2^p V(r_1,...,r_N) = 25050.288038353705 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.54155631e+04 1.10324098e+04 -8.38245600e+03 | -1.54155631e+04 1.10324098e+04 -8.38245600e+03 1 1.77951067e+04 -3.68242063e+04 -3.61265835e+04 | 1.77951067e+04 -3.68242063e+04 -3.61265835e+04 2 5.08639427e+03 3.04414411e+04 3.72394769e+04 | 5.08639427e+03 3.04414411e+04 3.72394769e+04 3 -7.46593794e+03 -4.64964454e+03 7.26956263e+03 | -7.46593794e+03 -4.64964454e+03 7.26956263e+03 4 -1.54155631e+04 1.10324098e+04 -8.38245600e+03 | -1.54155631e+04 1.10324098e+04 -8.38245600e+03 5 1.77951067e+04 -3.68242063e+04 -3.61265835e+04 | 1.77951067e+04 -3.68242063e+04 -3.61265835e+04 6 5.08639427e+03 3.04414411e+04 3.72394769e+04 | 5.08639427e+03 3.04414411e+04 3.72394769e+04 7 -7.46593794e+03 -4.64964454e+03 7.26956263e+03 | -7.46593794e+03 -4.64964454e+03 7.26956263e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Lv, PBC = FFT (Configuration in file "config-Lv-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 105754.85770270225 2^p V(r_1,...,r_N) = 105754.85770270211 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.71810506e+04 -1.19070249e+05 -8.46057391e+04 | -4.71810506e+04 -1.19070249e+05 -8.46057391e+04 1 5.68841048e+04 1.11908103e+05 9.45648962e+04 | 5.68841048e+04 1.11908103e+05 9.45648962e+04 2 1.54504314e+04 -1.05249821e+05 -1.08112585e+05 | 1.54504314e+04 -1.05249821e+05 -1.08112585e+05 3 -2.51534855e+04 1.12411966e+05 9.81534275e+04 | -2.51534855e+04 1.12411966e+05 9.81534275e+04 4 -4.71810506e+04 -1.19070249e+05 -8.46057391e+04 | -4.71810506e+04 -1.19070249e+05 -8.46057391e+04 5 5.68841048e+04 1.11908103e+05 9.45648962e+04 | 5.68841048e+04 1.11908103e+05 9.45648962e+04 6 1.54504314e+04 -1.05249821e+05 -1.08112585e+05 | 1.54504314e+04 -1.05249821e+05 -1.08112585e+05 7 -2.51534855e+04 1.12411966e+05 9.81534275e+04 | -2.51534855e+04 1.12411966e+05 9.81534275e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mc, PBC = TTT (Configuration in file "config-Mc-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 161362.7667724281 2^p V(r_1,...,r_N) = 161362.76677242306 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.48938900e+03 1.73825176e+04 -1.89697485e+04 | -4.48938900e+03 1.73825176e+04 -1.89697485e+04 1 4.45007464e+03 -4.56455622e+04 -4.66626472e+04 | 4.45007464e+03 -4.56455622e+04 -4.66626472e+04 2 -2.17014383e+03 4.43223214e+04 5.01313133e+04 | -2.17014383e+03 4.43223214e+04 5.01313133e+04 3 2.20945820e+03 -1.60592767e+04 1.55010824e+04 | 2.20945820e+03 -1.60592767e+04 1.55010824e+04 4 -4.48938900e+03 1.73825176e+04 -1.89697485e+04 | -4.48938900e+03 1.73825176e+04 -1.89697485e+04 5 4.45007464e+03 -4.56455622e+04 -4.66626472e+04 | 4.45007464e+03 -4.56455622e+04 -4.66626472e+04 6 -2.17014383e+03 4.43223214e+04 5.01313133e+04 | -2.17014383e+03 4.43223214e+04 5.01313133e+04 7 2.20945820e+03 -1.60592767e+04 1.55010824e+04 | 2.20945820e+03 -1.60592767e+04 1.55010824e+04 8 -4.48938900e+03 1.73825176e+04 -1.89697485e+04 | -4.48938900e+03 1.73825176e+04 -1.89697485e+04 9 4.45007464e+03 -4.56455622e+04 -4.66626472e+04 | 4.45007464e+03 -4.56455622e+04 -4.66626472e+04 10 -2.17014383e+03 4.43223214e+04 5.01313133e+04 | -2.17014383e+03 4.43223214e+04 5.01313133e+04 11 2.20945820e+03 -1.60592767e+04 1.55010824e+04 | 2.20945820e+03 -1.60592767e+04 1.55010824e+04 12 -4.48938900e+03 1.73825176e+04 -1.89697485e+04 | -4.48938900e+03 1.73825176e+04 -1.89697485e+04 13 4.45007464e+03 -4.56455622e+04 -4.66626472e+04 | 4.45007464e+03 -4.56455622e+04 -4.66626472e+04 14 -2.17014383e+03 4.43223214e+04 5.01313133e+04 | -2.17014383e+03 4.43223214e+04 5.01313133e+04 15 2.20945820e+03 -1.60592767e+04 1.55010824e+04 | 2.20945820e+03 -1.60592767e+04 1.55010824e+04 16 -4.48938900e+03 1.73825176e+04 -1.89697485e+04 | -4.48938900e+03 1.73825176e+04 -1.89697485e+04 17 4.45007464e+03 -4.56455622e+04 -4.66626472e+04 | 4.45007464e+03 -4.56455622e+04 -4.66626472e+04 18 -2.17014383e+03 4.43223214e+04 5.01313133e+04 | -2.17014383e+03 4.43223214e+04 5.01313133e+04 19 2.20945820e+03 -1.60592767e+04 1.55010824e+04 | 2.20945820e+03 -1.60592767e+04 1.55010824e+04 20 -4.48938900e+03 1.73825176e+04 -1.89697485e+04 | -4.48938900e+03 1.73825176e+04 -1.89697485e+04 21 4.45007464e+03 -4.56455622e+04 -4.66626472e+04 | 4.45007464e+03 -4.56455622e+04 -4.66626472e+04 22 -2.17014383e+03 4.43223214e+04 5.01313133e+04 | -2.17014383e+03 4.43223214e+04 5.01313133e+04 23 2.20945820e+03 -1.60592767e+04 1.55010824e+04 | 2.20945820e+03 -1.60592767e+04 1.55010824e+04 24 -4.48938900e+03 1.73825176e+04 -1.89697485e+04 | -4.48938900e+03 1.73825176e+04 -1.89697485e+04 25 4.45007464e+03 -4.56455622e+04 -4.66626472e+04 | 4.45007464e+03 -4.56455622e+04 -4.66626472e+04 26 -2.17014383e+03 4.43223214e+04 5.01313133e+04 | -2.17014383e+03 4.43223214e+04 5.01313133e+04 27 2.20945820e+03 -1.60592767e+04 1.55010824e+04 | 2.20945820e+03 -1.60592767e+04 1.55010824e+04 28 -4.48938900e+03 1.73825176e+04 -1.89697485e+04 | -4.48938900e+03 1.73825176e+04 -1.89697485e+04 29 4.45007464e+03 -4.56455622e+04 -4.66626472e+04 | 4.45007464e+03 -4.56455622e+04 -4.66626472e+04 30 -2.17014383e+03 4.43223214e+04 5.01313133e+04 | -2.17014383e+03 4.43223214e+04 5.01313133e+04 31 2.20945820e+03 -1.60592767e+04 1.55010824e+04 | 2.20945820e+03 -1.60592767e+04 1.55010824e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mc, PBC = TTF (Configuration in file "config-Mc-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 164437.57271857408 2^p V(r_1,...,r_N) = 164437.57271857283 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.95283498e+04 -6.82996894e+04 -6.12941806e+04 | -2.95283498e+04 -6.82996894e+04 -6.12941806e+04 1 1.42734168e+05 2.04296583e+04 -1.31599676e+05 | 1.42734168e+05 2.04296583e+04 -1.31599676e+05 2 9.99677525e+03 4.12058110e+03 1.39671097e+04 | 9.99677525e+03 4.12058110e+03 1.39671097e+04 3 -1.23202593e+05 4.37494500e+04 1.78926747e+05 | -1.23202593e+05 4.37494500e+04 1.78926747e+05 4 -2.95283498e+04 -6.82996894e+04 -6.12941806e+04 | -2.95283498e+04 -6.82996894e+04 -6.12941806e+04 5 1.42734168e+05 2.04296583e+04 -1.31599676e+05 | 1.42734168e+05 2.04296583e+04 -1.31599676e+05 6 9.99677525e+03 4.12058110e+03 1.39671097e+04 | 9.99677525e+03 4.12058110e+03 1.39671097e+04 7 -1.23202593e+05 4.37494500e+04 1.78926747e+05 | -1.23202593e+05 4.37494500e+04 1.78926747e+05 8 -2.95283498e+04 -6.82996894e+04 -6.12941806e+04 | -2.95283498e+04 -6.82996894e+04 -6.12941806e+04 9 1.42734168e+05 2.04296583e+04 -1.31599676e+05 | 1.42734168e+05 2.04296583e+04 -1.31599676e+05 10 9.99677525e+03 4.12058110e+03 1.39671097e+04 | 9.99677525e+03 4.12058110e+03 1.39671097e+04 11 -1.23202593e+05 4.37494500e+04 1.78926747e+05 | -1.23202593e+05 4.37494500e+04 1.78926747e+05 12 -2.95283498e+04 -6.82996894e+04 -6.12941806e+04 | -2.95283498e+04 -6.82996894e+04 -6.12941806e+04 13 1.42734168e+05 2.04296583e+04 -1.31599676e+05 | 1.42734168e+05 2.04296583e+04 -1.31599676e+05 14 9.99677525e+03 4.12058110e+03 1.39671097e+04 | 9.99677525e+03 4.12058110e+03 1.39671097e+04 15 -1.23202593e+05 4.37494500e+04 1.78926747e+05 | -1.23202593e+05 4.37494500e+04 1.78926747e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mc, PBC = TFT (Configuration in file "config-Mc-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 35197.14698369123 2^p V(r_1,...,r_N) = 35197.146983691244 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.06625367e+04 -2.20534973e+04 3.88006722e+03 | 2.06625367e+04 -2.20534973e+04 3.88006722e+03 1 -2.25656071e+04 2.20584132e+04 -4.11507040e+03 | -2.25656071e+04 2.20584132e+04 -4.11507040e+03 2 -6.09394273e+03 -4.19055139e+03 -6.58055710e+03 | -6.09394273e+03 -4.19055139e+03 -6.58055710e+03 3 7.99701315e+03 4.18563554e+03 6.81556028e+03 | 7.99701315e+03 4.18563554e+03 6.81556028e+03 4 2.06625367e+04 -2.20534973e+04 3.88006722e+03 | 2.06625367e+04 -2.20534973e+04 3.88006722e+03 5 -2.25656071e+04 2.20584132e+04 -4.11507040e+03 | -2.25656071e+04 2.20584132e+04 -4.11507040e+03 6 -6.09394273e+03 -4.19055139e+03 -6.58055710e+03 | -6.09394273e+03 -4.19055139e+03 -6.58055710e+03 7 7.99701315e+03 4.18563554e+03 6.81556028e+03 | 7.99701315e+03 4.18563554e+03 6.81556028e+03 8 2.06625367e+04 -2.20534973e+04 3.88006722e+03 | 2.06625367e+04 -2.20534973e+04 3.88006722e+03 9 -2.25656071e+04 2.20584132e+04 -4.11507040e+03 | -2.25656071e+04 2.20584132e+04 -4.11507040e+03 10 -6.09394273e+03 -4.19055139e+03 -6.58055710e+03 | -6.09394273e+03 -4.19055139e+03 -6.58055710e+03 11 7.99701315e+03 4.18563554e+03 6.81556028e+03 | 7.99701315e+03 4.18563554e+03 6.81556028e+03 12 2.06625367e+04 -2.20534973e+04 3.88006722e+03 | 2.06625367e+04 -2.20534973e+04 3.88006722e+03 13 -2.25656071e+04 2.20584132e+04 -4.11507040e+03 | -2.25656071e+04 2.20584132e+04 -4.11507040e+03 14 -6.09394273e+03 -4.19055139e+03 -6.58055710e+03 | -6.09394273e+03 -4.19055139e+03 -6.58055710e+03 15 7.99701315e+03 4.18563554e+03 6.81556028e+03 | 7.99701315e+03 4.18563554e+03 6.81556028e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mc, PBC = TFF (Configuration in file "config-Mc-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 23599.292744983042 2^p V(r_1,...,r_N) = 23599.292744983013 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.69993249e+03 -1.72268938e+04 -1.88235972e+04 | 5.69993249e+03 -1.72268938e+04 -1.88235972e+04 1 -1.22686160e+04 2.32071266e+04 -1.72013078e+04 | -1.22686160e+04 2.32071266e+04 -1.72013078e+04 2 3.51428842e+03 -1.46229429e+04 2.59693003e+04 | 3.51428842e+03 -1.46229429e+04 2.59693003e+04 3 3.05439513e+03 8.64271018e+03 1.00556047e+04 | 3.05439513e+03 8.64271018e+03 1.00556047e+04 4 5.69993249e+03 -1.72268938e+04 -1.88235972e+04 | 5.69993249e+03 -1.72268938e+04 -1.88235972e+04 5 -1.22686160e+04 2.32071266e+04 -1.72013078e+04 | -1.22686160e+04 2.32071266e+04 -1.72013078e+04 6 3.51428842e+03 -1.46229429e+04 2.59693003e+04 | 3.51428842e+03 -1.46229429e+04 2.59693003e+04 7 3.05439513e+03 8.64271018e+03 1.00556047e+04 | 3.05439513e+03 8.64271018e+03 1.00556047e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mc, PBC = FTT (Configuration in file "config-Mc-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 43223.941844312016 2^p V(r_1,...,r_N) = 43223.94184431209 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.86512701e+04 7.91787177e+03 -1.44261727e+04 | -1.86512701e+04 7.91787177e+03 -1.44261727e+04 1 1.19835701e+04 -4.55905689e+03 -8.81984421e+03 | 1.19835701e+04 -4.55905689e+03 -8.81984421e+03 2 1.92355460e+04 6.26751899e+03 1.63907298e+04 | 1.92355460e+04 6.26751899e+03 1.63907298e+04 3 -1.25678460e+04 -9.62633387e+03 6.85528713e+03 | -1.25678460e+04 -9.62633387e+03 6.85528713e+03 4 -1.86512701e+04 7.91787177e+03 -1.44261727e+04 | -1.86512701e+04 7.91787177e+03 -1.44261727e+04 5 1.19835701e+04 -4.55905689e+03 -8.81984421e+03 | 1.19835701e+04 -4.55905689e+03 -8.81984421e+03 6 1.92355460e+04 6.26751899e+03 1.63907298e+04 | 1.92355460e+04 6.26751899e+03 1.63907298e+04 7 -1.25678460e+04 -9.62633387e+03 6.85528713e+03 | -1.25678460e+04 -9.62633387e+03 6.85528713e+03 8 -1.86512701e+04 7.91787177e+03 -1.44261727e+04 | -1.86512701e+04 7.91787177e+03 -1.44261727e+04 9 1.19835701e+04 -4.55905689e+03 -8.81984421e+03 | 1.19835701e+04 -4.55905689e+03 -8.81984421e+03 10 1.92355460e+04 6.26751899e+03 1.63907298e+04 | 1.92355460e+04 6.26751899e+03 1.63907298e+04 11 -1.25678460e+04 -9.62633387e+03 6.85528713e+03 | -1.25678460e+04 -9.62633387e+03 6.85528713e+03 12 -1.86512701e+04 7.91787177e+03 -1.44261727e+04 | -1.86512701e+04 7.91787177e+03 -1.44261727e+04 13 1.19835701e+04 -4.55905689e+03 -8.81984421e+03 | 1.19835701e+04 -4.55905689e+03 -8.81984421e+03 14 1.92355460e+04 6.26751899e+03 1.63907298e+04 | 1.92355460e+04 6.26751899e+03 1.63907298e+04 15 -1.25678460e+04 -9.62633387e+03 6.85528713e+03 | -1.25678460e+04 -9.62633387e+03 6.85528713e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mc, PBC = FTF (Configuration in file "config-Mc-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 42649.476602481656 2^p V(r_1,...,r_N) = 42649.476602481685 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.32363549e+04 -4.42450676e+04 -1.30581064e+04 | -5.32363549e+04 -4.42450676e+04 -1.30581064e+04 1 5.03207671e+04 7.52048279e+04 -4.28147511e+04 | 5.03207671e+04 7.52048279e+04 -4.28147511e+04 2 1.96023595e+04 -3.49030814e+04 3.35812663e+04 | 1.96023595e+04 -3.49030814e+04 3.35812663e+04 3 -1.66867717e+04 3.94332100e+03 2.22915912e+04 | -1.66867717e+04 3.94332100e+03 2.22915912e+04 4 -5.32363549e+04 -4.42450676e+04 -1.30581064e+04 | -5.32363549e+04 -4.42450676e+04 -1.30581064e+04 5 5.03207671e+04 7.52048279e+04 -4.28147511e+04 | 5.03207671e+04 7.52048279e+04 -4.28147511e+04 6 1.96023595e+04 -3.49030814e+04 3.35812663e+04 | 1.96023595e+04 -3.49030814e+04 3.35812663e+04 7 -1.66867717e+04 3.94332100e+03 2.22915912e+04 | -1.66867717e+04 3.94332100e+03 2.22915912e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mc, PBC = FFT (Configuration in file "config-Mc-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 27220.908054028678 2^p V(r_1,...,r_N) = 27220.908054028667 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.14164150e+04 -3.17004977e+04 -3.46281841e+03 | -3.14164150e+04 -3.17004977e+04 -3.46281841e+03 1 2.71464273e+04 5.34549436e+04 -1.95308195e+04 | 2.71464273e+04 5.34549436e+04 -1.95308195e+04 2 8.73872490e+03 -2.95710951e+04 2.57504381e+04 | 8.73872490e+03 -2.95710951e+04 2.57504381e+04 3 -4.46873723e+03 7.81664916e+03 -2.75680019e+03 | -4.46873723e+03 7.81664916e+03 -2.75680019e+03 4 -3.14164150e+04 -3.17004977e+04 -3.46281841e+03 | -3.14164150e+04 -3.17004977e+04 -3.46281841e+03 5 2.71464273e+04 5.34549436e+04 -1.95308195e+04 | 2.71464273e+04 5.34549436e+04 -1.95308195e+04 6 8.73872490e+03 -2.95710951e+04 2.57504381e+04 | 8.73872490e+03 -2.95710951e+04 2.57504381e+04 7 -4.46873723e+03 7.81664916e+03 -2.75680019e+03 | -4.46873723e+03 7.81664916e+03 -2.75680019e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Md, PBC = TTT (Configuration in file "config-Md-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 70656.8406033126 2^p V(r_1,...,r_N) = 70656.84060330692 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.99745540e+03 -3.85837565e+03 8.60366908e+03 | -8.99745540e+03 -3.85837565e+03 8.60366908e+03 1 4.91652552e+03 1.02455213e+04 1.35434169e+04 | 4.91652552e+03 1.02455213e+04 1.35434169e+04 2 1.24573245e+04 -1.50958490e+04 -1.67787799e+04 | 1.24573245e+04 -1.50958490e+04 -1.67787799e+04 3 -8.37639466e+03 8.70870330e+03 -5.36830606e+03 | -8.37639466e+03 8.70870330e+03 -5.36830606e+03 4 -8.99745540e+03 -3.85837565e+03 8.60366908e+03 | -8.99745540e+03 -3.85837565e+03 8.60366908e+03 5 4.91652552e+03 1.02455213e+04 1.35434169e+04 | 4.91652552e+03 1.02455213e+04 1.35434169e+04 6 1.24573245e+04 -1.50958490e+04 -1.67787799e+04 | 1.24573245e+04 -1.50958490e+04 -1.67787799e+04 7 -8.37639466e+03 8.70870330e+03 -5.36830606e+03 | -8.37639466e+03 8.70870330e+03 -5.36830606e+03 8 -8.99745540e+03 -3.85837565e+03 8.60366908e+03 | -8.99745540e+03 -3.85837565e+03 8.60366908e+03 9 4.91652552e+03 1.02455213e+04 1.35434169e+04 | 4.91652552e+03 1.02455213e+04 1.35434169e+04 10 1.24573245e+04 -1.50958490e+04 -1.67787799e+04 | 1.24573245e+04 -1.50958490e+04 -1.67787799e+04 11 -8.37639466e+03 8.70870330e+03 -5.36830606e+03 | -8.37639466e+03 8.70870330e+03 -5.36830606e+03 12 -8.99745540e+03 -3.85837565e+03 8.60366908e+03 | -8.99745540e+03 -3.85837565e+03 8.60366908e+03 13 4.91652552e+03 1.02455213e+04 1.35434169e+04 | 4.91652552e+03 1.02455213e+04 1.35434169e+04 14 1.24573245e+04 -1.50958490e+04 -1.67787799e+04 | 1.24573245e+04 -1.50958490e+04 -1.67787799e+04 15 -8.37639466e+03 8.70870330e+03 -5.36830606e+03 | -8.37639466e+03 8.70870330e+03 -5.36830606e+03 16 -8.99745540e+03 -3.85837565e+03 8.60366908e+03 | -8.99745540e+03 -3.85837565e+03 8.60366908e+03 17 4.91652552e+03 1.02455213e+04 1.35434169e+04 | 4.91652552e+03 1.02455213e+04 1.35434169e+04 18 1.24573245e+04 -1.50958490e+04 -1.67787799e+04 | 1.24573245e+04 -1.50958490e+04 -1.67787799e+04 19 -8.37639466e+03 8.70870330e+03 -5.36830606e+03 | -8.37639466e+03 8.70870330e+03 -5.36830606e+03 20 -8.99745540e+03 -3.85837565e+03 8.60366908e+03 | -8.99745540e+03 -3.85837565e+03 8.60366908e+03 21 4.91652552e+03 1.02455213e+04 1.35434169e+04 | 4.91652552e+03 1.02455213e+04 1.35434169e+04 22 1.24573245e+04 -1.50958490e+04 -1.67787799e+04 | 1.24573245e+04 -1.50958490e+04 -1.67787799e+04 23 -8.37639466e+03 8.70870330e+03 -5.36830606e+03 | -8.37639466e+03 8.70870330e+03 -5.36830606e+03 24 -8.99745540e+03 -3.85837565e+03 8.60366908e+03 | -8.99745540e+03 -3.85837565e+03 8.60366908e+03 25 4.91652552e+03 1.02455213e+04 1.35434169e+04 | 4.91652552e+03 1.02455213e+04 1.35434169e+04 26 1.24573245e+04 -1.50958490e+04 -1.67787799e+04 | 1.24573245e+04 -1.50958490e+04 -1.67787799e+04 27 -8.37639466e+03 8.70870330e+03 -5.36830606e+03 | -8.37639466e+03 8.70870330e+03 -5.36830606e+03 28 -8.99745540e+03 -3.85837565e+03 8.60366908e+03 | -8.99745540e+03 -3.85837565e+03 8.60366908e+03 29 4.91652552e+03 1.02455213e+04 1.35434169e+04 | 4.91652552e+03 1.02455213e+04 1.35434169e+04 30 1.24573245e+04 -1.50958490e+04 -1.67787799e+04 | 1.24573245e+04 -1.50958490e+04 -1.67787799e+04 31 -8.37639466e+03 8.70870330e+03 -5.36830606e+03 | -8.37639466e+03 8.70870330e+03 -5.36830606e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Md, PBC = TTF (Configuration in file "config-Md-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 26656.453161509526 2^p V(r_1,...,r_N) = 26656.4531615095 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.46207738e+03 1.00980312e+04 -1.82922687e+04 | 1.46207738e+03 1.00980312e+04 -1.82922687e+04 1 -7.93005188e+02 2.60924779e+03 -3.26840462e+03 | -7.93005188e+02 2.60924779e+03 -3.26840462e+03 2 -6.27132824e+03 6.53919886e+03 4.47558335e+03 | -6.27132824e+03 6.53919886e+03 4.47558335e+03 3 5.60225605e+03 -1.92464779e+04 1.70850899e+04 | 5.60225605e+03 -1.92464779e+04 1.70850899e+04 4 1.46207738e+03 1.00980312e+04 -1.82922687e+04 | 1.46207738e+03 1.00980312e+04 -1.82922687e+04 5 -7.93005188e+02 2.60924779e+03 -3.26840462e+03 | -7.93005188e+02 2.60924779e+03 -3.26840462e+03 6 -6.27132824e+03 6.53919886e+03 4.47558335e+03 | -6.27132824e+03 6.53919886e+03 4.47558335e+03 7 5.60225605e+03 -1.92464779e+04 1.70850899e+04 | 5.60225605e+03 -1.92464779e+04 1.70850899e+04 8 1.46207738e+03 1.00980312e+04 -1.82922687e+04 | 1.46207738e+03 1.00980312e+04 -1.82922687e+04 9 -7.93005188e+02 2.60924779e+03 -3.26840462e+03 | -7.93005188e+02 2.60924779e+03 -3.26840462e+03 10 -6.27132824e+03 6.53919886e+03 4.47558335e+03 | -6.27132824e+03 6.53919886e+03 4.47558335e+03 11 5.60225605e+03 -1.92464779e+04 1.70850899e+04 | 5.60225605e+03 -1.92464779e+04 1.70850899e+04 12 1.46207738e+03 1.00980312e+04 -1.82922687e+04 | 1.46207738e+03 1.00980312e+04 -1.82922687e+04 13 -7.93005188e+02 2.60924779e+03 -3.26840462e+03 | -7.93005188e+02 2.60924779e+03 -3.26840462e+03 14 -6.27132824e+03 6.53919886e+03 4.47558335e+03 | -6.27132824e+03 6.53919886e+03 4.47558335e+03 15 5.60225605e+03 -1.92464779e+04 1.70850899e+04 | 5.60225605e+03 -1.92464779e+04 1.70850899e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Md, PBC = TFT (Configuration in file "config-Md-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 24498.756048205658 2^p V(r_1,...,r_N) = 24498.75604820579 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.62019558e+03 -1.26275032e+04 -1.33915649e+04 | -1.62019558e+03 -1.26275032e+04 -1.33915649e+04 1 5.67651385e+03 4.24584856e+03 -4.81862179e+03 | 5.67651385e+03 4.24584856e+03 -4.81862179e+03 2 1.70977008e+03 -5.17358651e+03 4.08093117e+03 | 1.70977008e+03 -5.17358651e+03 4.08093117e+03 3 -5.76608836e+03 1.35552412e+04 1.41292555e+04 | -5.76608836e+03 1.35552412e+04 1.41292555e+04 4 -1.62019558e+03 -1.26275032e+04 -1.33915649e+04 | -1.62019558e+03 -1.26275032e+04 -1.33915649e+04 5 5.67651385e+03 4.24584856e+03 -4.81862179e+03 | 5.67651385e+03 4.24584856e+03 -4.81862179e+03 6 1.70977008e+03 -5.17358651e+03 4.08093117e+03 | 1.70977008e+03 -5.17358651e+03 4.08093117e+03 7 -5.76608836e+03 1.35552412e+04 1.41292555e+04 | -5.76608836e+03 1.35552412e+04 1.41292555e+04 8 -1.62019558e+03 -1.26275032e+04 -1.33915649e+04 | -1.62019558e+03 -1.26275032e+04 -1.33915649e+04 9 5.67651385e+03 4.24584856e+03 -4.81862179e+03 | 5.67651385e+03 4.24584856e+03 -4.81862179e+03 10 1.70977008e+03 -5.17358651e+03 4.08093117e+03 | 1.70977008e+03 -5.17358651e+03 4.08093117e+03 11 -5.76608836e+03 1.35552412e+04 1.41292555e+04 | -5.76608836e+03 1.35552412e+04 1.41292555e+04 12 -1.62019558e+03 -1.26275032e+04 -1.33915649e+04 | -1.62019558e+03 -1.26275032e+04 -1.33915649e+04 13 5.67651385e+03 4.24584856e+03 -4.81862179e+03 | 5.67651385e+03 4.24584856e+03 -4.81862179e+03 14 1.70977008e+03 -5.17358651e+03 4.08093117e+03 | 1.70977008e+03 -5.17358651e+03 4.08093117e+03 15 -5.76608836e+03 1.35552412e+04 1.41292555e+04 | -5.76608836e+03 1.35552412e+04 1.41292555e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Md, PBC = TFF (Configuration in file "config-Md-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5463.954962127764 2^p V(r_1,...,r_N) = 5463.954962127764 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.38468409e+02 -2.71196092e+03 -3.33894818e+03 | 6.38468409e+02 -2.71196092e+03 -3.33894818e+03 1 3.77983447e+03 2.74007495e+03 -5.38725667e+03 | 3.77983447e+03 2.74007495e+03 -5.38725667e+03 2 -1.50309256e+03 -3.10217802e+03 3.19449458e+03 | -1.50309256e+03 -3.10217802e+03 3.19449458e+03 3 -2.91521032e+03 3.07406399e+03 5.53171027e+03 | -2.91521032e+03 3.07406399e+03 5.53171027e+03 4 6.38468409e+02 -2.71196092e+03 -3.33894818e+03 | 6.38468409e+02 -2.71196092e+03 -3.33894818e+03 5 3.77983447e+03 2.74007495e+03 -5.38725667e+03 | 3.77983447e+03 2.74007495e+03 -5.38725667e+03 6 -1.50309256e+03 -3.10217802e+03 3.19449458e+03 | -1.50309256e+03 -3.10217802e+03 3.19449458e+03 7 -2.91521032e+03 3.07406399e+03 5.53171027e+03 | -2.91521032e+03 3.07406399e+03 5.53171027e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Md, PBC = FTT (Configuration in file "config-Md-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16745.46125521925 2^p V(r_1,...,r_N) = 16745.46125521925 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.74261783e+03 1.42938463e+03 -2.16400532e+03 | -3.74261783e+03 1.42938463e+03 -2.16400532e+03 1 3.91312621e+03 2.47890085e+03 -8.08746725e+02 | 3.91312621e+03 2.47890085e+03 -8.08746725e+02 2 6.82878289e+03 -5.68932466e+03 1.20636533e+03 | 6.82878289e+03 -5.68932466e+03 1.20636533e+03 3 -6.99929126e+03 1.78103918e+03 1.76638672e+03 | -6.99929126e+03 1.78103918e+03 1.76638672e+03 4 -3.74261783e+03 1.42938463e+03 -2.16400532e+03 | -3.74261783e+03 1.42938463e+03 -2.16400532e+03 5 3.91312621e+03 2.47890085e+03 -8.08746725e+02 | 3.91312621e+03 2.47890085e+03 -8.08746725e+02 6 6.82878289e+03 -5.68932466e+03 1.20636533e+03 | 6.82878289e+03 -5.68932466e+03 1.20636533e+03 7 -6.99929126e+03 1.78103918e+03 1.76638672e+03 | -6.99929126e+03 1.78103918e+03 1.76638672e+03 8 -3.74261783e+03 1.42938463e+03 -2.16400532e+03 | -3.74261783e+03 1.42938463e+03 -2.16400532e+03 9 3.91312621e+03 2.47890085e+03 -8.08746725e+02 | 3.91312621e+03 2.47890085e+03 -8.08746725e+02 10 6.82878289e+03 -5.68932466e+03 1.20636533e+03 | 6.82878289e+03 -5.68932466e+03 1.20636533e+03 11 -6.99929126e+03 1.78103918e+03 1.76638672e+03 | -6.99929126e+03 1.78103918e+03 1.76638672e+03 12 -3.74261783e+03 1.42938463e+03 -2.16400532e+03 | -3.74261783e+03 1.42938463e+03 -2.16400532e+03 13 3.91312621e+03 2.47890085e+03 -8.08746725e+02 | 3.91312621e+03 2.47890085e+03 -8.08746725e+02 14 6.82878289e+03 -5.68932466e+03 1.20636533e+03 | 6.82878289e+03 -5.68932466e+03 1.20636533e+03 15 -6.99929126e+03 1.78103918e+03 1.76638672e+03 | -6.99929126e+03 1.78103918e+03 1.76638672e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Md, PBC = FTF (Configuration in file "config-Md-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7717.50612022028 2^p V(r_1,...,r_N) = 7717.506120220276 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.36125929e+03 -1.24622209e+03 -5.70678031e+03 | -4.36125929e+03 -1.24622209e+03 -5.70678031e+03 1 2.24724135e+03 1.44059573e+03 -2.55241831e+03 | 2.24724135e+03 1.44059573e+03 -2.55241831e+03 2 1.13685968e+04 -8.53175998e+03 5.82351408e+03 | 1.13685968e+04 -8.53175998e+03 5.82351408e+03 3 -9.25457885e+03 8.33738634e+03 2.43568454e+03 | -9.25457885e+03 8.33738634e+03 2.43568454e+03 4 -4.36125929e+03 -1.24622209e+03 -5.70678031e+03 | -4.36125929e+03 -1.24622209e+03 -5.70678031e+03 5 2.24724135e+03 1.44059573e+03 -2.55241831e+03 | 2.24724135e+03 1.44059573e+03 -2.55241831e+03 6 1.13685968e+04 -8.53175998e+03 5.82351408e+03 | 1.13685968e+04 -8.53175998e+03 5.82351408e+03 7 -9.25457885e+03 8.33738634e+03 2.43568454e+03 | -9.25457885e+03 8.33738634e+03 2.43568454e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Md, PBC = FFT (Configuration in file "config-Md-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 21438.189347246764 2^p V(r_1,...,r_N) = 21438.189347246767 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.98657851e+03 -7.95133795e+03 9.00204846e+02 | -9.98657851e+03 -7.95133795e+03 9.00204846e+02 1 1.18146285e+04 1.97693862e+04 1.80248725e+04 | 1.18146285e+04 1.97693862e+04 1.80248725e+04 2 1.55631299e+04 -3.67361772e+04 -1.67009743e+04 | 1.55631299e+04 -3.67361772e+04 -1.67009743e+04 3 -1.73911799e+04 2.49181290e+04 -2.22410300e+03 | -1.73911799e+04 2.49181290e+04 -2.22410300e+03 4 -9.98657851e+03 -7.95133795e+03 9.00204846e+02 | -9.98657851e+03 -7.95133795e+03 9.00204846e+02 5 1.18146285e+04 1.97693862e+04 1.80248725e+04 | 1.18146285e+04 1.97693862e+04 1.80248725e+04 6 1.55631299e+04 -3.67361772e+04 -1.67009743e+04 | 1.55631299e+04 -3.67361772e+04 -1.67009743e+04 7 -1.73911799e+04 2.49181290e+04 -2.22410300e+03 | -1.73911799e+04 2.49181290e+04 -2.22410300e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TTT (Configuration in file "config-Mg-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1516.4860391006482 2^p V(r_1,...,r_N) = 1516.4860391006832 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.40015622e+02 -5.62636119e+02 1.14764093e+02 | 4.40015622e+02 -5.62636119e+02 1.14764093e+02 1 -4.77974888e+02 6.09474963e+02 2.24867867e+02 | -4.77974888e+02 6.09474963e+02 2.24867867e+02 2 -9.85274662e+01 -1.74367520e+02 -1.85311664e+02 | -9.85274662e+01 -1.74367520e+02 -1.85311664e+02 3 1.36486732e+02 1.27528676e+02 -1.54320297e+02 | 1.36486732e+02 1.27528676e+02 -1.54320297e+02 4 4.40015622e+02 -5.62636119e+02 1.14764093e+02 | 4.40015622e+02 -5.62636119e+02 1.14764093e+02 5 -4.77974888e+02 6.09474963e+02 2.24867867e+02 | -4.77974888e+02 6.09474963e+02 2.24867867e+02 6 -9.85274662e+01 -1.74367520e+02 -1.85311664e+02 | -9.85274662e+01 -1.74367520e+02 -1.85311664e+02 7 1.36486732e+02 1.27528676e+02 -1.54320297e+02 | 1.36486732e+02 1.27528676e+02 -1.54320297e+02 8 4.40015622e+02 -5.62636119e+02 1.14764093e+02 | 4.40015622e+02 -5.62636119e+02 1.14764093e+02 9 -4.77974888e+02 6.09474963e+02 2.24867867e+02 | -4.77974888e+02 6.09474963e+02 2.24867867e+02 10 -9.85274662e+01 -1.74367520e+02 -1.85311664e+02 | -9.85274662e+01 -1.74367520e+02 -1.85311664e+02 11 1.36486732e+02 1.27528676e+02 -1.54320297e+02 | 1.36486732e+02 1.27528676e+02 -1.54320297e+02 12 4.40015622e+02 -5.62636119e+02 1.14764093e+02 | 4.40015622e+02 -5.62636119e+02 1.14764093e+02 13 -4.77974888e+02 6.09474963e+02 2.24867867e+02 | -4.77974888e+02 6.09474963e+02 2.24867867e+02 14 -9.85274662e+01 -1.74367520e+02 -1.85311664e+02 | -9.85274662e+01 -1.74367520e+02 -1.85311664e+02 15 1.36486732e+02 1.27528676e+02 -1.54320297e+02 | 1.36486732e+02 1.27528676e+02 -1.54320297e+02 16 4.40015622e+02 -5.62636119e+02 1.14764093e+02 | 4.40015622e+02 -5.62636119e+02 1.14764093e+02 17 -4.77974888e+02 6.09474963e+02 2.24867867e+02 | -4.77974888e+02 6.09474963e+02 2.24867867e+02 18 -9.85274662e+01 -1.74367520e+02 -1.85311664e+02 | -9.85274662e+01 -1.74367520e+02 -1.85311664e+02 19 1.36486732e+02 1.27528676e+02 -1.54320297e+02 | 1.36486732e+02 1.27528676e+02 -1.54320297e+02 20 4.40015622e+02 -5.62636119e+02 1.14764093e+02 | 4.40015622e+02 -5.62636119e+02 1.14764093e+02 21 -4.77974888e+02 6.09474963e+02 2.24867867e+02 | -4.77974888e+02 6.09474963e+02 2.24867867e+02 22 -9.85274662e+01 -1.74367520e+02 -1.85311664e+02 | -9.85274662e+01 -1.74367520e+02 -1.85311664e+02 23 1.36486732e+02 1.27528676e+02 -1.54320297e+02 | 1.36486732e+02 1.27528676e+02 -1.54320297e+02 24 4.40015622e+02 -5.62636119e+02 1.14764093e+02 | 4.40015622e+02 -5.62636119e+02 1.14764093e+02 25 -4.77974888e+02 6.09474963e+02 2.24867867e+02 | -4.77974888e+02 6.09474963e+02 2.24867867e+02 26 -9.85274662e+01 -1.74367520e+02 -1.85311664e+02 | -9.85274662e+01 -1.74367520e+02 -1.85311664e+02 27 1.36486732e+02 1.27528676e+02 -1.54320297e+02 | 1.36486732e+02 1.27528676e+02 -1.54320297e+02 28 4.40015622e+02 -5.62636119e+02 1.14764093e+02 | 4.40015622e+02 -5.62636119e+02 1.14764093e+02 29 -4.77974888e+02 6.09474963e+02 2.24867867e+02 | -4.77974888e+02 6.09474963e+02 2.24867867e+02 30 -9.85274662e+01 -1.74367520e+02 -1.85311664e+02 | -9.85274662e+01 -1.74367520e+02 -1.85311664e+02 31 1.36486732e+02 1.27528676e+02 -1.54320297e+02 | 1.36486732e+02 1.27528676e+02 -1.54320297e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TTF (Configuration in file "config-Mg-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 231.12661948887273 2^p V(r_1,...,r_N) = 231.126619488872 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.14416581e+01 -5.20853591e+01 -5.87824589e+01 | 2.14416581e+01 -5.20853591e+01 -5.87824589e+01 1 -1.41582248e+02 2.67456963e+01 -1.66865364e+02 | -1.41582248e+02 2.67456963e+01 -1.66865364e+02 2 -3.99442372e+01 -2.62218450e+01 2.96591759e+01 | -3.99442372e+01 -2.62218450e+01 2.96591759e+01 3 1.60084827e+02 5.15615077e+01 1.95988647e+02 | 1.60084827e+02 5.15615077e+01 1.95988647e+02 4 2.14416581e+01 -5.20853591e+01 -5.87824589e+01 | 2.14416581e+01 -5.20853591e+01 -5.87824589e+01 5 -1.41582248e+02 2.67456963e+01 -1.66865364e+02 | -1.41582248e+02 2.67456963e+01 -1.66865364e+02 6 -3.99442372e+01 -2.62218450e+01 2.96591759e+01 | -3.99442372e+01 -2.62218450e+01 2.96591759e+01 7 1.60084827e+02 5.15615077e+01 1.95988647e+02 | 1.60084827e+02 5.15615077e+01 1.95988647e+02 8 2.14416581e+01 -5.20853591e+01 -5.87824589e+01 | 2.14416581e+01 -5.20853591e+01 -5.87824589e+01 9 -1.41582248e+02 2.67456963e+01 -1.66865364e+02 | -1.41582248e+02 2.67456963e+01 -1.66865364e+02 10 -3.99442372e+01 -2.62218450e+01 2.96591759e+01 | -3.99442372e+01 -2.62218450e+01 2.96591759e+01 11 1.60084827e+02 5.15615077e+01 1.95988647e+02 | 1.60084827e+02 5.15615077e+01 1.95988647e+02 12 2.14416581e+01 -5.20853591e+01 -5.87824589e+01 | 2.14416581e+01 -5.20853591e+01 -5.87824589e+01 13 -1.41582248e+02 2.67456963e+01 -1.66865364e+02 | -1.41582248e+02 2.67456963e+01 -1.66865364e+02 14 -3.99442372e+01 -2.62218450e+01 2.96591759e+01 | -3.99442372e+01 -2.62218450e+01 2.96591759e+01 15 1.60084827e+02 5.15615077e+01 1.95988647e+02 | 1.60084827e+02 5.15615077e+01 1.95988647e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TFT (Configuration in file "config-Mg-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 214.90013952152754 2^p V(r_1,...,r_N) = 214.90013952152708 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.73097680e+01 -9.34334548e+01 -1.08228955e+01 | -8.73097680e+01 -9.34334548e+01 -1.08228955e+01 1 3.79413898e+01 1.59060203e+02 -7.72783843e+01 | 3.79413898e+01 1.59060203e+02 -7.72783843e+01 2 2.02192017e+01 -1.03846680e+02 6.47845791e+01 | 2.02192017e+01 -1.03846680e+02 6.47845791e+01 3 2.91491765e+01 3.82199319e+01 2.33167006e+01 | 2.91491765e+01 3.82199319e+01 2.33167006e+01 4 -8.73097680e+01 -9.34334548e+01 -1.08228955e+01 | -8.73097680e+01 -9.34334548e+01 -1.08228955e+01 5 3.79413898e+01 1.59060203e+02 -7.72783843e+01 | 3.79413898e+01 1.59060203e+02 -7.72783843e+01 6 2.02192017e+01 -1.03846680e+02 6.47845791e+01 | 2.02192017e+01 -1.03846680e+02 6.47845791e+01 7 2.91491765e+01 3.82199319e+01 2.33167006e+01 | 2.91491765e+01 3.82199319e+01 2.33167006e+01 8 -8.73097680e+01 -9.34334548e+01 -1.08228955e+01 | -8.73097680e+01 -9.34334548e+01 -1.08228955e+01 9 3.79413898e+01 1.59060203e+02 -7.72783843e+01 | 3.79413898e+01 1.59060203e+02 -7.72783843e+01 10 2.02192017e+01 -1.03846680e+02 6.47845791e+01 | 2.02192017e+01 -1.03846680e+02 6.47845791e+01 11 2.91491765e+01 3.82199319e+01 2.33167006e+01 | 2.91491765e+01 3.82199319e+01 2.33167006e+01 12 -8.73097680e+01 -9.34334548e+01 -1.08228955e+01 | -8.73097680e+01 -9.34334548e+01 -1.08228955e+01 13 3.79413898e+01 1.59060203e+02 -7.72783843e+01 | 3.79413898e+01 1.59060203e+02 -7.72783843e+01 14 2.02192017e+01 -1.03846680e+02 6.47845791e+01 | 2.02192017e+01 -1.03846680e+02 6.47845791e+01 15 2.91491765e+01 3.82199319e+01 2.33167006e+01 | 2.91491765e+01 3.82199319e+01 2.33167006e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TFF (Configuration in file "config-Mg-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 73.7057117502255 2^p V(r_1,...,r_N) = 73.70571175022539 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.33033216e+01 -6.00524414e+01 -6.99849338e+01 | 1.33033216e+01 -6.00524414e+01 -6.99849338e+01 1 -2.20731984e+01 1.86103581e+01 -3.27852891e+01 | -2.20731984e+01 1.86103581e+01 -3.27852891e+01 2 -7.97695221e+01 -7.82596256e+01 4.22797442e+01 | -7.97695221e+01 -7.82596256e+01 4.22797442e+01 3 8.85393990e+01 1.19701709e+02 6.04904787e+01 | 8.85393990e+01 1.19701709e+02 6.04904787e+01 4 1.33033216e+01 -6.00524414e+01 -6.99849338e+01 | 1.33033216e+01 -6.00524414e+01 -6.99849338e+01 5 -2.20731984e+01 1.86103581e+01 -3.27852891e+01 | -2.20731984e+01 1.86103581e+01 -3.27852891e+01 6 -7.97695221e+01 -7.82596256e+01 4.22797442e+01 | -7.97695221e+01 -7.82596256e+01 4.22797442e+01 7 8.85393990e+01 1.19701709e+02 6.04904787e+01 | 8.85393990e+01 1.19701709e+02 6.04904787e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FTT (Configuration in file "config-Mg-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 269.9796385160545 2^p V(r_1,...,r_N) = 269.9796385160555 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.48570052e+01 7.37197424e+01 -6.43671723e+01 | -7.48570052e+01 7.37197424e+01 -6.43671723e+01 1 7.91853749e+01 3.57310508e+01 3.94186512e+01 | 7.91853749e+01 3.57310508e+01 3.94186512e+01 2 9.44620759e+01 1.94075888e+01 -3.86486460e+01 | 9.44620759e+01 1.94075888e+01 -3.86486460e+01 3 -9.87904457e+01 -1.28858382e+02 6.35971671e+01 | -9.87904457e+01 -1.28858382e+02 6.35971671e+01 4 -7.48570052e+01 7.37197424e+01 -6.43671723e+01 | -7.48570052e+01 7.37197424e+01 -6.43671723e+01 5 7.91853749e+01 3.57310508e+01 3.94186512e+01 | 7.91853749e+01 3.57310508e+01 3.94186512e+01 6 9.44620759e+01 1.94075888e+01 -3.86486460e+01 | 9.44620759e+01 1.94075888e+01 -3.86486460e+01 7 -9.87904457e+01 -1.28858382e+02 6.35971671e+01 | -9.87904457e+01 -1.28858382e+02 6.35971671e+01 8 -7.48570052e+01 7.37197424e+01 -6.43671723e+01 | -7.48570052e+01 7.37197424e+01 -6.43671723e+01 9 7.91853749e+01 3.57310508e+01 3.94186512e+01 | 7.91853749e+01 3.57310508e+01 3.94186512e+01 10 9.44620759e+01 1.94075888e+01 -3.86486460e+01 | 9.44620759e+01 1.94075888e+01 -3.86486460e+01 11 -9.87904457e+01 -1.28858382e+02 6.35971671e+01 | -9.87904457e+01 -1.28858382e+02 6.35971671e+01 12 -7.48570052e+01 7.37197424e+01 -6.43671723e+01 | -7.48570052e+01 7.37197424e+01 -6.43671723e+01 13 7.91853749e+01 3.57310508e+01 3.94186512e+01 | 7.91853749e+01 3.57310508e+01 3.94186512e+01 14 9.44620759e+01 1.94075888e+01 -3.86486460e+01 | 9.44620759e+01 1.94075888e+01 -3.86486460e+01 15 -9.87904457e+01 -1.28858382e+02 6.35971671e+01 | -9.87904457e+01 -1.28858382e+02 6.35971671e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FTF (Configuration in file "config-Mg-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 222.67121461514222 2^p V(r_1,...,r_N) = 222.67121461514225 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.48392561e+02 -1.92919947e+02 -1.31875900e+02 | -2.48392561e+02 -1.92919947e+02 -1.31875900e+02 1 2.66880007e+02 2.41247713e+02 -1.93581201e+02 | 2.66880007e+02 2.41247713e+02 -1.93581201e+02 2 1.21111349e+02 -6.63144671e+01 1.69727108e+02 | 1.21111349e+02 -6.63144671e+01 1.69727108e+02 3 -1.39598794e+02 1.79867009e+01 1.55729993e+02 | -1.39598794e+02 1.79867009e+01 1.55729993e+02 4 -2.48392561e+02 -1.92919947e+02 -1.31875900e+02 | -2.48392561e+02 -1.92919947e+02 -1.31875900e+02 5 2.66880007e+02 2.41247713e+02 -1.93581201e+02 | 2.66880007e+02 2.41247713e+02 -1.93581201e+02 6 1.21111349e+02 -6.63144671e+01 1.69727108e+02 | 1.21111349e+02 -6.63144671e+01 1.69727108e+02 7 -1.39598794e+02 1.79867009e+01 1.55729993e+02 | -1.39598794e+02 1.79867009e+01 1.55729993e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FFT (Configuration in file "config-Mg-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 133.19539435160962 2^p V(r_1,...,r_N) = 133.19539435160962 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.59556750e+01 -5.18187081e+01 -2.99054068e+01 | -4.59556750e+01 -5.18187081e+01 -2.99054068e+01 1 7.79058401e+01 2.09818366e+02 2.17849496e+02 | 7.79058401e+01 2.09818366e+02 2.17849496e+02 2 1.49692612e+01 -2.32275256e+02 -1.96706657e+02 | 1.49692612e+01 -2.32275256e+02 -1.96706657e+02 3 -4.69194264e+01 7.42755980e+01 8.76256713e+00 | -4.69194264e+01 7.42755980e+01 8.76256713e+00 4 -4.59556750e+01 -5.18187081e+01 -2.99054068e+01 | -4.59556750e+01 -5.18187081e+01 -2.99054068e+01 5 7.79058401e+01 2.09818366e+02 2.17849496e+02 | 7.79058401e+01 2.09818366e+02 2.17849496e+02 6 1.49692612e+01 -2.32275256e+02 -1.96706657e+02 | 1.49692612e+01 -2.32275256e+02 -1.96706657e+02 7 -4.69194264e+01 7.42755980e+01 8.76256713e+00 | -4.69194264e+01 7.42755980e+01 8.76256713e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TTT (Configuration in file "config-Mn-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4958.949909641189 2^p V(r_1,...,r_N) = 4958.9499096412965 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.06916029e+02 -4.38446100e+02 -3.65244496e+02 | -2.06916029e+02 -4.38446100e+02 -3.65244496e+02 1 4.07263003e+02 6.16934137e+01 -4.44390521e+02 | 4.07263003e+02 6.16934137e+01 -4.44390521e+02 2 1.48423903e+03 1.54071142e+03 3.33989742e+02 | 1.48423903e+03 1.54071142e+03 3.33989742e+02 3 -1.68458600e+03 -1.16395873e+03 4.75645275e+02 | -1.68458600e+03 -1.16395873e+03 4.75645275e+02 4 -2.06916029e+02 -4.38446100e+02 -3.65244496e+02 | -2.06916029e+02 -4.38446100e+02 -3.65244496e+02 5 4.07263003e+02 6.16934137e+01 -4.44390521e+02 | 4.07263003e+02 6.16934137e+01 -4.44390521e+02 6 1.48423903e+03 1.54071142e+03 3.33989742e+02 | 1.48423903e+03 1.54071142e+03 3.33989742e+02 7 -1.68458600e+03 -1.16395873e+03 4.75645275e+02 | -1.68458600e+03 -1.16395873e+03 4.75645275e+02 8 -2.06916029e+02 -4.38446100e+02 -3.65244496e+02 | -2.06916029e+02 -4.38446100e+02 -3.65244496e+02 9 4.07263003e+02 6.16934137e+01 -4.44390521e+02 | 4.07263003e+02 6.16934137e+01 -4.44390521e+02 10 1.48423903e+03 1.54071142e+03 3.33989742e+02 | 1.48423903e+03 1.54071142e+03 3.33989742e+02 11 -1.68458600e+03 -1.16395873e+03 4.75645275e+02 | -1.68458600e+03 -1.16395873e+03 4.75645275e+02 12 -2.06916029e+02 -4.38446100e+02 -3.65244496e+02 | -2.06916029e+02 -4.38446100e+02 -3.65244496e+02 13 4.07263003e+02 6.16934137e+01 -4.44390521e+02 | 4.07263003e+02 6.16934137e+01 -4.44390521e+02 14 1.48423903e+03 1.54071142e+03 3.33989742e+02 | 1.48423903e+03 1.54071142e+03 3.33989742e+02 15 -1.68458600e+03 -1.16395873e+03 4.75645275e+02 | -1.68458600e+03 -1.16395873e+03 4.75645275e+02 16 -2.06916029e+02 -4.38446100e+02 -3.65244496e+02 | -2.06916029e+02 -4.38446100e+02 -3.65244496e+02 17 4.07263003e+02 6.16934137e+01 -4.44390521e+02 | 4.07263003e+02 6.16934137e+01 -4.44390521e+02 18 1.48423903e+03 1.54071142e+03 3.33989742e+02 | 1.48423903e+03 1.54071142e+03 3.33989742e+02 19 -1.68458600e+03 -1.16395873e+03 4.75645275e+02 | -1.68458600e+03 -1.16395873e+03 4.75645275e+02 20 -2.06916029e+02 -4.38446100e+02 -3.65244496e+02 | -2.06916029e+02 -4.38446100e+02 -3.65244496e+02 21 4.07263003e+02 6.16934137e+01 -4.44390521e+02 | 4.07263003e+02 6.16934137e+01 -4.44390521e+02 22 1.48423903e+03 1.54071142e+03 3.33989742e+02 | 1.48423903e+03 1.54071142e+03 3.33989742e+02 23 -1.68458600e+03 -1.16395873e+03 4.75645275e+02 | -1.68458600e+03 -1.16395873e+03 4.75645275e+02 24 -2.06916029e+02 -4.38446100e+02 -3.65244496e+02 | -2.06916029e+02 -4.38446100e+02 -3.65244496e+02 25 4.07263003e+02 6.16934137e+01 -4.44390521e+02 | 4.07263003e+02 6.16934137e+01 -4.44390521e+02 26 1.48423903e+03 1.54071142e+03 3.33989742e+02 | 1.48423903e+03 1.54071142e+03 3.33989742e+02 27 -1.68458600e+03 -1.16395873e+03 4.75645275e+02 | -1.68458600e+03 -1.16395873e+03 4.75645275e+02 28 -2.06916029e+02 -4.38446100e+02 -3.65244496e+02 | -2.06916029e+02 -4.38446100e+02 -3.65244496e+02 29 4.07263003e+02 6.16934137e+01 -4.44390521e+02 | 4.07263003e+02 6.16934137e+01 -4.44390521e+02 30 1.48423903e+03 1.54071142e+03 3.33989742e+02 | 1.48423903e+03 1.54071142e+03 3.33989742e+02 31 -1.68458600e+03 -1.16395873e+03 4.75645275e+02 | -1.68458600e+03 -1.16395873e+03 4.75645275e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TTF (Configuration in file "config-Mn-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2885.3190432203132 2^p V(r_1,...,r_N) = 2885.319043220322 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.04347433e+02 -6.33162411e+02 -2.11359150e+03 | -8.04347433e+02 -6.33162411e+02 -2.11359150e+03 1 -1.01867363e+03 2.80604488e+02 -1.42099582e+03 | -1.01867363e+03 2.80604488e+02 -1.42099582e+03 2 1.09133211e+03 -2.92678750e+02 1.48119008e+03 | 1.09133211e+03 -2.92678750e+02 1.48119008e+03 3 7.31688955e+02 6.45236673e+02 2.05339724e+03 | 7.31688955e+02 6.45236673e+02 2.05339724e+03 4 -8.04347433e+02 -6.33162411e+02 -2.11359150e+03 | -8.04347433e+02 -6.33162411e+02 -2.11359150e+03 5 -1.01867363e+03 2.80604488e+02 -1.42099582e+03 | -1.01867363e+03 2.80604488e+02 -1.42099582e+03 6 1.09133211e+03 -2.92678750e+02 1.48119008e+03 | 1.09133211e+03 -2.92678750e+02 1.48119008e+03 7 7.31688955e+02 6.45236673e+02 2.05339724e+03 | 7.31688955e+02 6.45236673e+02 2.05339724e+03 8 -8.04347433e+02 -6.33162411e+02 -2.11359150e+03 | -8.04347433e+02 -6.33162411e+02 -2.11359150e+03 9 -1.01867363e+03 2.80604488e+02 -1.42099582e+03 | -1.01867363e+03 2.80604488e+02 -1.42099582e+03 10 1.09133211e+03 -2.92678750e+02 1.48119008e+03 | 1.09133211e+03 -2.92678750e+02 1.48119008e+03 11 7.31688955e+02 6.45236673e+02 2.05339724e+03 | 7.31688955e+02 6.45236673e+02 2.05339724e+03 12 -8.04347433e+02 -6.33162411e+02 -2.11359150e+03 | -8.04347433e+02 -6.33162411e+02 -2.11359150e+03 13 -1.01867363e+03 2.80604488e+02 -1.42099582e+03 | -1.01867363e+03 2.80604488e+02 -1.42099582e+03 14 1.09133211e+03 -2.92678750e+02 1.48119008e+03 | 1.09133211e+03 -2.92678750e+02 1.48119008e+03 15 7.31688955e+02 6.45236673e+02 2.05339724e+03 | 7.31688955e+02 6.45236673e+02 2.05339724e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TFT (Configuration in file "config-Mn-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1898.815337348527 2^p V(r_1,...,r_N) = 1898.8153373485168 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.99786650e+02 -5.27291642e+02 -9.37833751e+02 | -2.99786650e+02 -5.27291642e+02 -9.37833751e+02 1 7.71743392e+02 4.27956083e+02 -8.15800951e+02 | 7.71743392e+02 4.27956083e+02 -8.15800951e+02 2 1.42265365e+02 -2.99896166e+02 8.30572148e+02 | 1.42265365e+02 -2.99896166e+02 8.30572148e+02 3 -6.14222108e+02 3.99231725e+02 9.23062553e+02 | -6.14222108e+02 3.99231725e+02 9.23062553e+02 4 -2.99786650e+02 -5.27291642e+02 -9.37833751e+02 | -2.99786650e+02 -5.27291642e+02 -9.37833751e+02 5 7.71743392e+02 4.27956083e+02 -8.15800951e+02 | 7.71743392e+02 4.27956083e+02 -8.15800951e+02 6 1.42265365e+02 -2.99896166e+02 8.30572148e+02 | 1.42265365e+02 -2.99896166e+02 8.30572148e+02 7 -6.14222108e+02 3.99231725e+02 9.23062553e+02 | -6.14222108e+02 3.99231725e+02 9.23062553e+02 8 -2.99786650e+02 -5.27291642e+02 -9.37833751e+02 | -2.99786650e+02 -5.27291642e+02 -9.37833751e+02 9 7.71743392e+02 4.27956083e+02 -8.15800951e+02 | 7.71743392e+02 4.27956083e+02 -8.15800951e+02 10 1.42265365e+02 -2.99896166e+02 8.30572148e+02 | 1.42265365e+02 -2.99896166e+02 8.30572148e+02 11 -6.14222108e+02 3.99231725e+02 9.23062553e+02 | -6.14222108e+02 3.99231725e+02 9.23062553e+02 12 -2.99786650e+02 -5.27291642e+02 -9.37833751e+02 | -2.99786650e+02 -5.27291642e+02 -9.37833751e+02 13 7.71743392e+02 4.27956083e+02 -8.15800951e+02 | 7.71743392e+02 4.27956083e+02 -8.15800951e+02 14 1.42265365e+02 -2.99896166e+02 8.30572148e+02 | 1.42265365e+02 -2.99896166e+02 8.30572148e+02 15 -6.14222108e+02 3.99231725e+02 9.23062553e+02 | -6.14222108e+02 3.99231725e+02 9.23062553e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TFF (Configuration in file "config-Mn-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3150.9669958897684 2^p V(r_1,...,r_N) = 3150.9669958897694 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.34445133e+03 -2.41190399e+03 -1.49621594e+03 | 1.34445133e+03 -2.41190399e+03 -1.49621594e+03 1 -4.66758963e+03 2.13458289e+03 -5.41571252e+03 | -4.66758963e+03 2.13458289e+03 -5.41571252e+03 2 -1.03823438e+03 -1.55828545e+03 1.17594052e+03 | -1.03823438e+03 -1.55828545e+03 1.17594052e+03 3 4.36137268e+03 1.83560655e+03 5.73598794e+03 | 4.36137268e+03 1.83560655e+03 5.73598794e+03 4 1.34445133e+03 -2.41190399e+03 -1.49621594e+03 | 1.34445133e+03 -2.41190399e+03 -1.49621594e+03 5 -4.66758963e+03 2.13458289e+03 -5.41571252e+03 | -4.66758963e+03 2.13458289e+03 -5.41571252e+03 6 -1.03823438e+03 -1.55828545e+03 1.17594052e+03 | -1.03823438e+03 -1.55828545e+03 1.17594052e+03 7 4.36137268e+03 1.83560655e+03 5.73598794e+03 | 4.36137268e+03 1.83560655e+03 5.73598794e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FTT (Configuration in file "config-Mn-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7799.3020007188825 2^p V(r_1,...,r_N) = 7799.302000718897 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.36670222e+03 2.39720029e+03 1.75489451e+03 | -1.36670222e+03 2.39720029e+03 1.75489451e+03 1 7.94047728e+03 -1.56485801e+03 7.82879044e+03 | 7.94047728e+03 -1.56485801e+03 7.82879044e+03 2 7.07804178e+02 1.38412397e+02 -6.47056817e+02 | 7.07804178e+02 1.38412397e+02 -6.47056817e+02 3 -7.28157923e+03 -9.70754670e+02 -8.93662813e+03 | -7.28157923e+03 -9.70754670e+02 -8.93662813e+03 4 -1.36670222e+03 2.39720029e+03 1.75489451e+03 | -1.36670222e+03 2.39720029e+03 1.75489451e+03 5 7.94047728e+03 -1.56485801e+03 7.82879044e+03 | 7.94047728e+03 -1.56485801e+03 7.82879044e+03 6 7.07804178e+02 1.38412397e+02 -6.47056817e+02 | 7.07804178e+02 1.38412397e+02 -6.47056817e+02 7 -7.28157923e+03 -9.70754670e+02 -8.93662813e+03 | -7.28157923e+03 -9.70754670e+02 -8.93662813e+03 8 -1.36670222e+03 2.39720029e+03 1.75489451e+03 | -1.36670222e+03 2.39720029e+03 1.75489451e+03 9 7.94047728e+03 -1.56485801e+03 7.82879044e+03 | 7.94047728e+03 -1.56485801e+03 7.82879044e+03 10 7.07804178e+02 1.38412397e+02 -6.47056817e+02 | 7.07804178e+02 1.38412397e+02 -6.47056817e+02 11 -7.28157923e+03 -9.70754670e+02 -8.93662813e+03 | -7.28157923e+03 -9.70754670e+02 -8.93662813e+03 12 -1.36670222e+03 2.39720029e+03 1.75489451e+03 | -1.36670222e+03 2.39720029e+03 1.75489451e+03 13 7.94047728e+03 -1.56485801e+03 7.82879044e+03 | 7.94047728e+03 -1.56485801e+03 7.82879044e+03 14 7.07804178e+02 1.38412397e+02 -6.47056817e+02 | 7.07804178e+02 1.38412397e+02 -6.47056817e+02 15 -7.28157923e+03 -9.70754670e+02 -8.93662813e+03 | -7.28157923e+03 -9.70754670e+02 -8.93662813e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FTF (Configuration in file "config-Mn-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1438.1154158149068 2^p V(r_1,...,r_N) = 1438.115415814904 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.88731555e+03 1.16581532e+03 -1.10489921e+03 | -1.88731555e+03 1.16581532e+03 -1.10489921e+03 1 1.30424470e+03 -2.15093080e+03 -1.14989485e+03 | 1.30424470e+03 -2.15093080e+03 -1.14989485e+03 2 9.63858856e+02 1.37713482e+03 1.67945586e+03 | 9.63858856e+02 1.37713482e+03 1.67945586e+03 3 -3.80788004e+02 -3.92019337e+02 5.75338203e+02 | -3.80788004e+02 -3.92019337e+02 5.75338203e+02 4 -1.88731555e+03 1.16581532e+03 -1.10489921e+03 | -1.88731555e+03 1.16581532e+03 -1.10489921e+03 5 1.30424470e+03 -2.15093080e+03 -1.14989485e+03 | 1.30424470e+03 -2.15093080e+03 -1.14989485e+03 6 9.63858856e+02 1.37713482e+03 1.67945586e+03 | 9.63858856e+02 1.37713482e+03 1.67945586e+03 7 -3.80788004e+02 -3.92019337e+02 5.75338203e+02 | -3.80788004e+02 -3.92019337e+02 5.75338203e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FFT (Configuration in file "config-Mn-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 694.7595415747642 2^p V(r_1,...,r_N) = 694.7595415747642 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.49129759e+02 -8.48987218e+02 -6.70371171e+02 | -1.49129759e+02 -8.48987218e+02 -6.70371171e+02 1 1.96527855e+02 6.73831210e+02 1.63187886e+02 | 1.96527855e+02 6.73831210e+02 1.63187886e+02 2 2.00088469e+02 -6.81637828e+02 -1.72257996e+02 | 2.00088469e+02 -6.81637828e+02 -1.72257996e+02 3 -2.47486565e+02 8.56793836e+02 6.79441282e+02 | -2.47486565e+02 8.56793836e+02 6.79441282e+02 4 -1.49129759e+02 -8.48987218e+02 -6.70371171e+02 | -1.49129759e+02 -8.48987218e+02 -6.70371171e+02 5 1.96527855e+02 6.73831210e+02 1.63187886e+02 | 1.96527855e+02 6.73831210e+02 1.63187886e+02 6 2.00088469e+02 -6.81637828e+02 -1.72257996e+02 | 2.00088469e+02 -6.81637828e+02 -1.72257996e+02 7 -2.47486565e+02 8.56793836e+02 6.79441282e+02 | -2.47486565e+02 8.56793836e+02 6.79441282e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TTT (Configuration in file "config-Mo-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 158264.78798804196 2^p V(r_1,...,r_N) = 158264.78798803975 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.91997554e+04 -3.17325545e+04 9.17253407e+03 | 1.91997554e+04 -3.17325545e+04 9.17253407e+03 1 -1.49032186e+04 3.61050075e+04 1.59368225e+04 | -1.49032186e+04 3.61050075e+04 1.59368225e+04 2 1.49142490e+04 -3.01005083e+03 -1.65263783e+04 | 1.49142490e+04 -3.01005083e+03 -1.65263783e+04 3 -1.92107859e+04 -1.36240214e+03 -8.58297832e+03 | -1.92107859e+04 -1.36240214e+03 -8.58297832e+03 4 1.91997554e+04 -3.17325545e+04 9.17253407e+03 | 1.91997554e+04 -3.17325545e+04 9.17253407e+03 5 -1.49032186e+04 3.61050075e+04 1.59368225e+04 | -1.49032186e+04 3.61050075e+04 1.59368225e+04 6 1.49142490e+04 -3.01005083e+03 -1.65263783e+04 | 1.49142490e+04 -3.01005083e+03 -1.65263783e+04 7 -1.92107859e+04 -1.36240214e+03 -8.58297832e+03 | -1.92107859e+04 -1.36240214e+03 -8.58297832e+03 8 1.91997554e+04 -3.17325545e+04 9.17253407e+03 | 1.91997554e+04 -3.17325545e+04 9.17253407e+03 9 -1.49032186e+04 3.61050075e+04 1.59368225e+04 | -1.49032186e+04 3.61050075e+04 1.59368225e+04 10 1.49142490e+04 -3.01005083e+03 -1.65263783e+04 | 1.49142490e+04 -3.01005083e+03 -1.65263783e+04 11 -1.92107859e+04 -1.36240214e+03 -8.58297832e+03 | -1.92107859e+04 -1.36240214e+03 -8.58297832e+03 12 1.91997554e+04 -3.17325545e+04 9.17253407e+03 | 1.91997554e+04 -3.17325545e+04 9.17253407e+03 13 -1.49032186e+04 3.61050075e+04 1.59368225e+04 | -1.49032186e+04 3.61050075e+04 1.59368225e+04 14 1.49142490e+04 -3.01005083e+03 -1.65263783e+04 | 1.49142490e+04 -3.01005083e+03 -1.65263783e+04 15 -1.92107859e+04 -1.36240214e+03 -8.58297832e+03 | -1.92107859e+04 -1.36240214e+03 -8.58297832e+03 16 1.91997554e+04 -3.17325545e+04 9.17253407e+03 | 1.91997554e+04 -3.17325545e+04 9.17253407e+03 17 -1.49032186e+04 3.61050075e+04 1.59368225e+04 | -1.49032186e+04 3.61050075e+04 1.59368225e+04 18 1.49142490e+04 -3.01005083e+03 -1.65263783e+04 | 1.49142490e+04 -3.01005083e+03 -1.65263783e+04 19 -1.92107859e+04 -1.36240214e+03 -8.58297832e+03 | -1.92107859e+04 -1.36240214e+03 -8.58297832e+03 20 1.91997554e+04 -3.17325545e+04 9.17253407e+03 | 1.91997554e+04 -3.17325545e+04 9.17253407e+03 21 -1.49032186e+04 3.61050075e+04 1.59368225e+04 | -1.49032186e+04 3.61050075e+04 1.59368225e+04 22 1.49142490e+04 -3.01005083e+03 -1.65263783e+04 | 1.49142490e+04 -3.01005083e+03 -1.65263783e+04 23 -1.92107859e+04 -1.36240214e+03 -8.58297832e+03 | -1.92107859e+04 -1.36240214e+03 -8.58297832e+03 24 1.91997554e+04 -3.17325545e+04 9.17253407e+03 | 1.91997554e+04 -3.17325545e+04 9.17253407e+03 25 -1.49032186e+04 3.61050075e+04 1.59368225e+04 | -1.49032186e+04 3.61050075e+04 1.59368225e+04 26 1.49142490e+04 -3.01005083e+03 -1.65263783e+04 | 1.49142490e+04 -3.01005083e+03 -1.65263783e+04 27 -1.92107859e+04 -1.36240214e+03 -8.58297832e+03 | -1.92107859e+04 -1.36240214e+03 -8.58297832e+03 28 1.91997554e+04 -3.17325545e+04 9.17253407e+03 | 1.91997554e+04 -3.17325545e+04 9.17253407e+03 29 -1.49032186e+04 3.61050075e+04 1.59368225e+04 | -1.49032186e+04 3.61050075e+04 1.59368225e+04 30 1.49142490e+04 -3.01005083e+03 -1.65263783e+04 | 1.49142490e+04 -3.01005083e+03 -1.65263783e+04 31 -1.92107859e+04 -1.36240214e+03 -8.58297832e+03 | -1.92107859e+04 -1.36240214e+03 -8.58297832e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TTF (Configuration in file "config-Mo-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 65809.20348441732 2^p V(r_1,...,r_N) = 65809.20348441774 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.68372681e+03 -1.59382147e+04 -2.90019762e+04 | -6.68372681e+03 -1.59382147e+04 -2.90019762e+04 1 -1.58836244e+04 1.90355688e+04 -1.77925284e+04 | -1.58836244e+04 1.90355688e+04 -1.77925284e+04 2 3.05590021e+04 -2.21250306e+04 2.64418446e+04 | 3.05590021e+04 -2.21250306e+04 2.64418446e+04 3 -7.99165088e+03 1.90276765e+04 2.03526599e+04 | -7.99165088e+03 1.90276765e+04 2.03526599e+04 4 -6.68372681e+03 -1.59382147e+04 -2.90019762e+04 | -6.68372681e+03 -1.59382147e+04 -2.90019762e+04 5 -1.58836244e+04 1.90355688e+04 -1.77925284e+04 | -1.58836244e+04 1.90355688e+04 -1.77925284e+04 6 3.05590021e+04 -2.21250306e+04 2.64418446e+04 | 3.05590021e+04 -2.21250306e+04 2.64418446e+04 7 -7.99165088e+03 1.90276765e+04 2.03526599e+04 | -7.99165088e+03 1.90276765e+04 2.03526599e+04 8 -6.68372681e+03 -1.59382147e+04 -2.90019762e+04 | -6.68372681e+03 -1.59382147e+04 -2.90019762e+04 9 -1.58836244e+04 1.90355688e+04 -1.77925284e+04 | -1.58836244e+04 1.90355688e+04 -1.77925284e+04 10 3.05590021e+04 -2.21250306e+04 2.64418446e+04 | 3.05590021e+04 -2.21250306e+04 2.64418446e+04 11 -7.99165088e+03 1.90276765e+04 2.03526599e+04 | -7.99165088e+03 1.90276765e+04 2.03526599e+04 12 -6.68372681e+03 -1.59382147e+04 -2.90019762e+04 | -6.68372681e+03 -1.59382147e+04 -2.90019762e+04 13 -1.58836244e+04 1.90355688e+04 -1.77925284e+04 | -1.58836244e+04 1.90355688e+04 -1.77925284e+04 14 3.05590021e+04 -2.21250306e+04 2.64418446e+04 | 3.05590021e+04 -2.21250306e+04 2.64418446e+04 15 -7.99165088e+03 1.90276765e+04 2.03526599e+04 | -7.99165088e+03 1.90276765e+04 2.03526599e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TFT (Configuration in file "config-Mo-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 84215.58521455318 2^p V(r_1,...,r_N) = 84215.5852145534 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.93032889e+03 -4.08495552e+04 -3.80944527e+04 | 3.93032889e+03 -4.08495552e+04 -3.80944527e+04 1 7.37594100e+03 1.76103019e+04 -1.12403302e+04 | 7.37594100e+03 1.76103019e+04 -1.12403302e+04 2 -3.23896332e+04 -3.59262349e+04 1.01797098e+04 | -3.23896332e+04 -3.59262349e+04 1.01797098e+04 3 2.10833634e+04 5.91654882e+04 3.91550731e+04 | 2.10833634e+04 5.91654882e+04 3.91550731e+04 4 3.93032889e+03 -4.08495552e+04 -3.80944527e+04 | 3.93032889e+03 -4.08495552e+04 -3.80944527e+04 5 7.37594100e+03 1.76103019e+04 -1.12403302e+04 | 7.37594100e+03 1.76103019e+04 -1.12403302e+04 6 -3.23896332e+04 -3.59262349e+04 1.01797098e+04 | -3.23896332e+04 -3.59262349e+04 1.01797098e+04 7 2.10833634e+04 5.91654882e+04 3.91550731e+04 | 2.10833634e+04 5.91654882e+04 3.91550731e+04 8 3.93032889e+03 -4.08495552e+04 -3.80944527e+04 | 3.93032889e+03 -4.08495552e+04 -3.80944527e+04 9 7.37594100e+03 1.76103019e+04 -1.12403302e+04 | 7.37594100e+03 1.76103019e+04 -1.12403302e+04 10 -3.23896332e+04 -3.59262349e+04 1.01797098e+04 | -3.23896332e+04 -3.59262349e+04 1.01797098e+04 11 2.10833634e+04 5.91654882e+04 3.91550731e+04 | 2.10833634e+04 5.91654882e+04 3.91550731e+04 12 3.93032889e+03 -4.08495552e+04 -3.80944527e+04 | 3.93032889e+03 -4.08495552e+04 -3.80944527e+04 13 7.37594100e+03 1.76103019e+04 -1.12403302e+04 | 7.37594100e+03 1.76103019e+04 -1.12403302e+04 14 -3.23896332e+04 -3.59262349e+04 1.01797098e+04 | -3.23896332e+04 -3.59262349e+04 1.01797098e+04 15 2.10833634e+04 5.91654882e+04 3.91550731e+04 | 2.10833634e+04 5.91654882e+04 3.91550731e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TFF (Configuration in file "config-Mo-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 60927.75919544579 2^p V(r_1,...,r_N) = 60927.75919544582 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.11176542e+05 -3.58757371e+04 -6.56422606e+04 | -1.11176542e+05 -3.58757371e+04 -6.56422606e+04 1 2.59382901e+04 6.96301842e+04 -5.75604156e+04 | 2.59382901e+04 6.96301842e+04 -5.75604156e+04 2 8.47353144e+04 -3.81104288e+04 1.19853844e+05 | 8.47353144e+04 -3.81104288e+04 1.19853844e+05 3 5.02937812e+02 4.35598175e+03 3.34883202e+03 | 5.02937812e+02 4.35598175e+03 3.34883202e+03 4 -1.11176542e+05 -3.58757371e+04 -6.56422606e+04 | -1.11176542e+05 -3.58757371e+04 -6.56422606e+04 5 2.59382901e+04 6.96301842e+04 -5.75604156e+04 | 2.59382901e+04 6.96301842e+04 -5.75604156e+04 6 8.47353144e+04 -3.81104288e+04 1.19853844e+05 | 8.47353144e+04 -3.81104288e+04 1.19853844e+05 7 5.02937812e+02 4.35598175e+03 3.34883202e+03 | 5.02937812e+02 4.35598175e+03 3.34883202e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FTT (Configuration in file "config-Mo-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 245087.37964289924 2^p V(r_1,...,r_N) = 245087.3796428991 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.47561267e+04 3.27515202e+04 -7.94557194e+04 | -7.47561267e+04 3.27515202e+04 -7.94557194e+04 1 3.20067846e+04 -4.64301948e+04 -4.27564043e+04 | 3.20067846e+04 -4.64301948e+04 -4.27564043e+04 2 2.34858125e+05 2.18490951e+05 8.38071300e+04 | 2.34858125e+05 2.18490951e+05 8.38071300e+04 3 -1.92108783e+05 -2.04812277e+05 3.84049937e+04 | -1.92108783e+05 -2.04812277e+05 3.84049937e+04 4 -7.47561267e+04 3.27515202e+04 -7.94557194e+04 | -7.47561267e+04 3.27515202e+04 -7.94557194e+04 5 3.20067846e+04 -4.64301948e+04 -4.27564043e+04 | 3.20067846e+04 -4.64301948e+04 -4.27564043e+04 6 2.34858125e+05 2.18490951e+05 8.38071300e+04 | 2.34858125e+05 2.18490951e+05 8.38071300e+04 7 -1.92108783e+05 -2.04812277e+05 3.84049937e+04 | -1.92108783e+05 -2.04812277e+05 3.84049937e+04 8 -7.47561267e+04 3.27515202e+04 -7.94557194e+04 | -7.47561267e+04 3.27515202e+04 -7.94557194e+04 9 3.20067846e+04 -4.64301948e+04 -4.27564043e+04 | 3.20067846e+04 -4.64301948e+04 -4.27564043e+04 10 2.34858125e+05 2.18490951e+05 8.38071300e+04 | 2.34858125e+05 2.18490951e+05 8.38071300e+04 11 -1.92108783e+05 -2.04812277e+05 3.84049937e+04 | -1.92108783e+05 -2.04812277e+05 3.84049937e+04 12 -7.47561267e+04 3.27515202e+04 -7.94557194e+04 | -7.47561267e+04 3.27515202e+04 -7.94557194e+04 13 3.20067846e+04 -4.64301948e+04 -4.27564043e+04 | 3.20067846e+04 -4.64301948e+04 -4.27564043e+04 14 2.34858125e+05 2.18490951e+05 8.38071300e+04 | 2.34858125e+05 2.18490951e+05 8.38071300e+04 15 -1.92108783e+05 -2.04812277e+05 3.84049937e+04 | -1.92108783e+05 -2.04812277e+05 3.84049937e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FTF (Configuration in file "config-Mo-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 27536.970772000728 2^p V(r_1,...,r_N) = 27536.97077200076 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.15159858e+03 2.34248703e+04 -2.55430532e+04 | -9.15159858e+03 2.34248703e+04 -2.55430532e+04 1 1.72573963e+04 -1.22962511e+04 -1.92400162e+04 | 1.72573963e+04 -1.22962511e+04 -1.92400162e+04 2 1.88630689e+04 1.88983574e+04 1.92427188e+04 | 1.88630689e+04 1.88983574e+04 1.92427188e+04 3 -2.69688666e+04 -3.00269767e+04 2.55403506e+04 | -2.69688666e+04 -3.00269767e+04 2.55403506e+04 4 -9.15159858e+03 2.34248703e+04 -2.55430532e+04 | -9.15159858e+03 2.34248703e+04 -2.55430532e+04 5 1.72573963e+04 -1.22962511e+04 -1.92400162e+04 | 1.72573963e+04 -1.22962511e+04 -1.92400162e+04 6 1.88630689e+04 1.88983574e+04 1.92427188e+04 | 1.88630689e+04 1.88983574e+04 1.92427188e+04 7 -2.69688666e+04 -3.00269767e+04 2.55403506e+04 | -2.69688666e+04 -3.00269767e+04 2.55403506e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FFT (Configuration in file "config-Mo-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 39895.61681570399 2^p V(r_1,...,r_N) = 39895.616815704 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.39548355e+03 -7.65171829e+03 -1.44744961e+03 | -8.39548355e+03 -7.65171829e+03 -1.44744961e+03 1 1.25188022e+04 5.33922093e+04 -6.01598985e+04 | 1.25188022e+04 5.33922093e+04 -6.01598985e+04 2 2.58696464e+04 -7.25472110e+04 5.79998674e+04 | 2.58696464e+04 -7.25472110e+04 5.79998674e+04 3 -2.99929651e+04 2.68067200e+04 3.60748074e+03 | -2.99929651e+04 2.68067200e+04 3.60748074e+03 4 -8.39548355e+03 -7.65171829e+03 -1.44744961e+03 | -8.39548355e+03 -7.65171829e+03 -1.44744961e+03 5 1.25188022e+04 5.33922093e+04 -6.01598985e+04 | 1.25188022e+04 5.33922093e+04 -6.01598985e+04 6 2.58696464e+04 -7.25472110e+04 5.79998674e+04 | 2.58696464e+04 -7.25472110e+04 5.79998674e+04 7 -2.99929651e+04 2.68067200e+04 3.60748074e+03 | -2.99929651e+04 2.68067200e+04 3.60748074e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mt, PBC = TTT (Configuration in file "config-Mt-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5868.253888232288 2^p V(r_1,...,r_N) = 5868.253888232275 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.04359461e+03 6.33779110e+02 -8.71760447e+02 | 1.04359461e+03 6.33779110e+02 -8.71760447e+02 1 -9.24526360e+02 -2.12948578e+02 -7.67014561e+02 | -9.24526360e+02 -2.12948578e+02 -7.67014561e+02 2 8.51267121e+02 1.06866446e+03 7.30004093e+02 | 8.51267121e+02 1.06866446e+03 7.30004093e+02 3 -9.70335374e+02 -1.48949500e+03 9.08770915e+02 | -9.70335374e+02 -1.48949500e+03 9.08770915e+02 4 1.04359461e+03 6.33779110e+02 -8.71760447e+02 | 1.04359461e+03 6.33779110e+02 -8.71760447e+02 5 -9.24526360e+02 -2.12948578e+02 -7.67014561e+02 | -9.24526360e+02 -2.12948578e+02 -7.67014561e+02 6 8.51267121e+02 1.06866446e+03 7.30004093e+02 | 8.51267121e+02 1.06866446e+03 7.30004093e+02 7 -9.70335374e+02 -1.48949500e+03 9.08770915e+02 | -9.70335374e+02 -1.48949500e+03 9.08770915e+02 8 1.04359461e+03 6.33779110e+02 -8.71760447e+02 | 1.04359461e+03 6.33779110e+02 -8.71760447e+02 9 -9.24526360e+02 -2.12948578e+02 -7.67014561e+02 | -9.24526360e+02 -2.12948578e+02 -7.67014561e+02 10 8.51267121e+02 1.06866446e+03 7.30004093e+02 | 8.51267121e+02 1.06866446e+03 7.30004093e+02 11 -9.70335374e+02 -1.48949500e+03 9.08770915e+02 | -9.70335374e+02 -1.48949500e+03 9.08770915e+02 12 1.04359461e+03 6.33779110e+02 -8.71760447e+02 | 1.04359461e+03 6.33779110e+02 -8.71760447e+02 13 -9.24526360e+02 -2.12948578e+02 -7.67014561e+02 | -9.24526360e+02 -2.12948578e+02 -7.67014561e+02 14 8.51267121e+02 1.06866446e+03 7.30004093e+02 | 8.51267121e+02 1.06866446e+03 7.30004093e+02 15 -9.70335374e+02 -1.48949500e+03 9.08770915e+02 | -9.70335374e+02 -1.48949500e+03 9.08770915e+02 16 1.04359461e+03 6.33779110e+02 -8.71760447e+02 | 1.04359461e+03 6.33779110e+02 -8.71760447e+02 17 -9.24526360e+02 -2.12948578e+02 -7.67014561e+02 | -9.24526360e+02 -2.12948578e+02 -7.67014561e+02 18 8.51267121e+02 1.06866446e+03 7.30004093e+02 | 8.51267121e+02 1.06866446e+03 7.30004093e+02 19 -9.70335374e+02 -1.48949500e+03 9.08770915e+02 | -9.70335374e+02 -1.48949500e+03 9.08770915e+02 20 1.04359461e+03 6.33779110e+02 -8.71760447e+02 | 1.04359461e+03 6.33779110e+02 -8.71760447e+02 21 -9.24526360e+02 -2.12948578e+02 -7.67014561e+02 | -9.24526360e+02 -2.12948578e+02 -7.67014561e+02 22 8.51267121e+02 1.06866446e+03 7.30004093e+02 | 8.51267121e+02 1.06866446e+03 7.30004093e+02 23 -9.70335374e+02 -1.48949500e+03 9.08770915e+02 | -9.70335374e+02 -1.48949500e+03 9.08770915e+02 24 1.04359461e+03 6.33779110e+02 -8.71760447e+02 | 1.04359461e+03 6.33779110e+02 -8.71760447e+02 25 -9.24526360e+02 -2.12948578e+02 -7.67014561e+02 | -9.24526360e+02 -2.12948578e+02 -7.67014561e+02 26 8.51267121e+02 1.06866446e+03 7.30004093e+02 | 8.51267121e+02 1.06866446e+03 7.30004093e+02 27 -9.70335374e+02 -1.48949500e+03 9.08770915e+02 | -9.70335374e+02 -1.48949500e+03 9.08770915e+02 28 1.04359461e+03 6.33779110e+02 -8.71760447e+02 | 1.04359461e+03 6.33779110e+02 -8.71760447e+02 29 -9.24526360e+02 -2.12948578e+02 -7.67014561e+02 | -9.24526360e+02 -2.12948578e+02 -7.67014561e+02 30 8.51267121e+02 1.06866446e+03 7.30004093e+02 | 8.51267121e+02 1.06866446e+03 7.30004093e+02 31 -9.70335374e+02 -1.48949500e+03 9.08770915e+02 | -9.70335374e+02 -1.48949500e+03 9.08770915e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mt, PBC = TTF (Configuration in file "config-Mt-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7788.00335152142 2^p V(r_1,...,r_N) = 7788.003351521412 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.21758691e+03 5.10296924e+03 -1.16440714e+03 | -5.21758691e+03 5.10296924e+03 -1.16440714e+03 1 5.70691518e+03 -5.45734907e+03 -4.36912576e+03 | 5.70691518e+03 -5.45734907e+03 -4.36912576e+03 2 1.32543978e+03 9.40001501e+02 2.27647290e+03 | 1.32543978e+03 9.40001501e+02 2.27647290e+03 3 -1.81476806e+03 -5.85621676e+02 3.25705999e+03 | -1.81476806e+03 -5.85621676e+02 3.25705999e+03 4 -5.21758691e+03 5.10296924e+03 -1.16440714e+03 | -5.21758691e+03 5.10296924e+03 -1.16440714e+03 5 5.70691518e+03 -5.45734907e+03 -4.36912576e+03 | 5.70691518e+03 -5.45734907e+03 -4.36912576e+03 6 1.32543978e+03 9.40001501e+02 2.27647290e+03 | 1.32543978e+03 9.40001501e+02 2.27647290e+03 7 -1.81476806e+03 -5.85621676e+02 3.25705999e+03 | -1.81476806e+03 -5.85621676e+02 3.25705999e+03 8 -5.21758691e+03 5.10296924e+03 -1.16440714e+03 | -5.21758691e+03 5.10296924e+03 -1.16440714e+03 9 5.70691518e+03 -5.45734907e+03 -4.36912576e+03 | 5.70691518e+03 -5.45734907e+03 -4.36912576e+03 10 1.32543978e+03 9.40001501e+02 2.27647290e+03 | 1.32543978e+03 9.40001501e+02 2.27647290e+03 11 -1.81476806e+03 -5.85621676e+02 3.25705999e+03 | -1.81476806e+03 -5.85621676e+02 3.25705999e+03 12 -5.21758691e+03 5.10296924e+03 -1.16440714e+03 | -5.21758691e+03 5.10296924e+03 -1.16440714e+03 13 5.70691518e+03 -5.45734907e+03 -4.36912576e+03 | 5.70691518e+03 -5.45734907e+03 -4.36912576e+03 14 1.32543978e+03 9.40001501e+02 2.27647290e+03 | 1.32543978e+03 9.40001501e+02 2.27647290e+03 15 -1.81476806e+03 -5.85621676e+02 3.25705999e+03 | -1.81476806e+03 -5.85621676e+02 3.25705999e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mt, PBC = TFT (Configuration in file "config-Mt-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4622.540099783781 2^p V(r_1,...,r_N) = 4622.540099783808 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.33044365e+03 -7.67336496e+02 2.73578531e+03 | -3.33044365e+03 -7.67336496e+02 2.73578531e+03 1 -5.40369490e+02 1.06962479e+03 -8.08943049e+02 | -5.40369490e+02 1.06962479e+03 -8.08943049e+02 2 3.09493252e+03 -1.21641328e+03 -3.38485108e+03 | 3.09493252e+03 -1.21641328e+03 -3.38485108e+03 3 7.75880616e+02 9.14124985e+02 1.45800883e+03 | 7.75880616e+02 9.14124985e+02 1.45800883e+03 4 -3.33044365e+03 -7.67336496e+02 2.73578531e+03 | -3.33044365e+03 -7.67336496e+02 2.73578531e+03 5 -5.40369490e+02 1.06962479e+03 -8.08943049e+02 | -5.40369490e+02 1.06962479e+03 -8.08943049e+02 6 3.09493252e+03 -1.21641328e+03 -3.38485108e+03 | 3.09493252e+03 -1.21641328e+03 -3.38485108e+03 7 7.75880616e+02 9.14124985e+02 1.45800883e+03 | 7.75880616e+02 9.14124985e+02 1.45800883e+03 8 -3.33044365e+03 -7.67336496e+02 2.73578531e+03 | -3.33044365e+03 -7.67336496e+02 2.73578531e+03 9 -5.40369490e+02 1.06962479e+03 -8.08943049e+02 | -5.40369490e+02 1.06962479e+03 -8.08943049e+02 10 3.09493252e+03 -1.21641328e+03 -3.38485108e+03 | 3.09493252e+03 -1.21641328e+03 -3.38485108e+03 11 7.75880616e+02 9.14124985e+02 1.45800883e+03 | 7.75880616e+02 9.14124985e+02 1.45800883e+03 12 -3.33044365e+03 -7.67336496e+02 2.73578531e+03 | -3.33044365e+03 -7.67336496e+02 2.73578531e+03 13 -5.40369490e+02 1.06962479e+03 -8.08943049e+02 | -5.40369490e+02 1.06962479e+03 -8.08943049e+02 14 3.09493252e+03 -1.21641328e+03 -3.38485108e+03 | 3.09493252e+03 -1.21641328e+03 -3.38485108e+03 15 7.75880616e+02 9.14124985e+02 1.45800883e+03 | 7.75880616e+02 9.14124985e+02 1.45800883e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mt, PBC = TFF (Configuration in file "config-Mt-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19.03852563806241 2^p V(r_1,...,r_N) = 19.038525638062442 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.78520430e+01 -1.09499320e+02 -8.05917709e+01 | -6.78520430e+01 -1.09499320e+02 -8.05917709e+01 1 1.04435620e+02 1.06501233e+02 -1.07945037e+02 | 1.04435620e+02 1.06501233e+02 -1.07945037e+02 2 2.91132835e+01 -1.09842494e+02 9.15278144e+01 | 2.91132835e+01 -1.09842494e+02 9.15278144e+01 3 -6.56968610e+01 1.12840581e+02 9.70089940e+01 | -6.56968610e+01 1.12840581e+02 9.70089940e+01 4 -6.78520430e+01 -1.09499320e+02 -8.05917709e+01 | -6.78520430e+01 -1.09499320e+02 -8.05917709e+01 5 1.04435620e+02 1.06501233e+02 -1.07945037e+02 | 1.04435620e+02 1.06501233e+02 -1.07945037e+02 6 2.91132835e+01 -1.09842494e+02 9.15278144e+01 | 2.91132835e+01 -1.09842494e+02 9.15278144e+01 7 -6.56968610e+01 1.12840581e+02 9.70089940e+01 | -6.56968610e+01 1.12840581e+02 9.70089940e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mt, PBC = FTT (Configuration in file "config-Mt-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5716.457892909277 2^p V(r_1,...,r_N) = 5716.457892909274 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.72589301e+03 7.85764750e+02 2.49029983e+03 | -1.72589301e+03 7.85764750e+02 2.49029983e+03 1 1.81618318e+03 2.71271969e+03 3.30415141e+03 | 1.81618318e+03 2.71271969e+03 3.30415141e+03 2 1.57073758e+03 -2.28139935e+03 -4.11874125e+03 | 1.57073758e+03 -2.28139935e+03 -4.11874125e+03 3 -1.66102775e+03 -1.21708509e+03 -1.67570999e+03 | -1.66102775e+03 -1.21708509e+03 -1.67570999e+03 4 -1.72589301e+03 7.85764750e+02 2.49029983e+03 | -1.72589301e+03 7.85764750e+02 2.49029983e+03 5 1.81618318e+03 2.71271969e+03 3.30415141e+03 | 1.81618318e+03 2.71271969e+03 3.30415141e+03 6 1.57073758e+03 -2.28139935e+03 -4.11874125e+03 | 1.57073758e+03 -2.28139935e+03 -4.11874125e+03 7 -1.66102775e+03 -1.21708509e+03 -1.67570999e+03 | -1.66102775e+03 -1.21708509e+03 -1.67570999e+03 8 -1.72589301e+03 7.85764750e+02 2.49029983e+03 | -1.72589301e+03 7.85764750e+02 2.49029983e+03 9 1.81618318e+03 2.71271969e+03 3.30415141e+03 | 1.81618318e+03 2.71271969e+03 3.30415141e+03 10 1.57073758e+03 -2.28139935e+03 -4.11874125e+03 | 1.57073758e+03 -2.28139935e+03 -4.11874125e+03 11 -1.66102775e+03 -1.21708509e+03 -1.67570999e+03 | -1.66102775e+03 -1.21708509e+03 -1.67570999e+03 12 -1.72589301e+03 7.85764750e+02 2.49029983e+03 | -1.72589301e+03 7.85764750e+02 2.49029983e+03 13 1.81618318e+03 2.71271969e+03 3.30415141e+03 | 1.81618318e+03 2.71271969e+03 3.30415141e+03 14 1.57073758e+03 -2.28139935e+03 -4.11874125e+03 | 1.57073758e+03 -2.28139935e+03 -4.11874125e+03 15 -1.66102775e+03 -1.21708509e+03 -1.67570999e+03 | -1.66102775e+03 -1.21708509e+03 -1.67570999e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mt, PBC = FTF (Configuration in file "config-Mt-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3900.803370380426 2^p V(r_1,...,r_N) = 3900.80337038043 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.03230552e+03 1.91381872e+01 -1.03270630e+03 | -1.03230552e+03 1.91381872e+01 -1.03270630e+03 1 1.27142664e+03 3.62885946e+02 -8.81953206e+02 | 1.27142664e+03 3.62885946e+02 -8.81953206e+02 2 8.95175088e+03 8.57979886e+03 1.01937517e+03 | 8.95175088e+03 8.57979886e+03 1.01937517e+03 3 -9.19087200e+03 -8.96182300e+03 8.95284330e+02 | -9.19087200e+03 -8.96182300e+03 8.95284330e+02 4 -1.03230552e+03 1.91381872e+01 -1.03270630e+03 | -1.03230552e+03 1.91381872e+01 -1.03270630e+03 5 1.27142664e+03 3.62885946e+02 -8.81953206e+02 | 1.27142664e+03 3.62885946e+02 -8.81953206e+02 6 8.95175088e+03 8.57979886e+03 1.01937517e+03 | 8.95175088e+03 8.57979886e+03 1.01937517e+03 7 -9.19087200e+03 -8.96182300e+03 8.95284330e+02 | -9.19087200e+03 -8.96182300e+03 8.95284330e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mt, PBC = FFT (Configuration in file "config-Mt-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 11742.695990708491 2^p V(r_1,...,r_N) = 11742.69599070851 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.74591139e+03 -3.34684096e+03 -8.20848719e+03 | -7.74591139e+03 -3.34684096e+03 -8.20848719e+03 1 8.60694417e+03 1.46188270e+04 -1.52285799e+04 | 8.60694417e+03 1.46188270e+04 -1.52285799e+04 2 8.94367874e+03 -2.19357615e+04 2.08713352e+04 | 8.94367874e+03 -2.19357615e+04 2.08713352e+04 3 -9.80471151e+03 1.06637754e+04 2.56573195e+03 | -9.80471151e+03 1.06637754e+04 2.56573195e+03 4 -7.74591139e+03 -3.34684096e+03 -8.20848719e+03 | -7.74591139e+03 -3.34684096e+03 -8.20848719e+03 5 8.60694417e+03 1.46188270e+04 -1.52285799e+04 | 8.60694417e+03 1.46188270e+04 -1.52285799e+04 6 8.94367874e+03 -2.19357615e+04 2.08713352e+04 | 8.94367874e+03 -2.19357615e+04 2.08713352e+04 7 -9.80471151e+03 1.06637754e+04 2.56573195e+03 | -9.80471151e+03 1.06637754e+04 2.56573195e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTT (Configuration in file "config-N-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -443.74727788001513 2^p V(r_1,...,r_N) = -443.7472778800206 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.67930376e+00 -2.97011517e+00 -1.49032438e+01 | -3.67930376e+00 -2.97011517e+00 -1.49032438e+01 1 -2.57837757e+00 -9.44172080e+00 -1.51951774e+01 | -2.57837757e+00 -9.44172080e+00 -1.51951774e+01 2 5.13931773e+00 2.15276123e+00 1.73560390e+01 | 5.13931773e+00 2.15276123e+00 1.73560390e+01 3 1.11836360e+00 1.02590747e+01 1.27423822e+01 | 1.11836360e+00 1.02590747e+01 1.27423822e+01 4 -3.67930376e+00 -2.97011517e+00 -1.49032438e+01 | -3.67930376e+00 -2.97011517e+00 -1.49032438e+01 5 -2.57837757e+00 -9.44172080e+00 -1.51951774e+01 | -2.57837757e+00 -9.44172080e+00 -1.51951774e+01 6 5.13931773e+00 2.15276123e+00 1.73560390e+01 | 5.13931773e+00 2.15276123e+00 1.73560390e+01 7 1.11836360e+00 1.02590747e+01 1.27423822e+01 | 1.11836360e+00 1.02590747e+01 1.27423822e+01 8 -3.67930376e+00 -2.97011517e+00 -1.49032438e+01 | -3.67930376e+00 -2.97011517e+00 -1.49032438e+01 9 -2.57837757e+00 -9.44172080e+00 -1.51951774e+01 | -2.57837757e+00 -9.44172080e+00 -1.51951774e+01 10 5.13931773e+00 2.15276123e+00 1.73560390e+01 | 5.13931773e+00 2.15276123e+00 1.73560390e+01 11 1.11836360e+00 1.02590747e+01 1.27423822e+01 | 1.11836360e+00 1.02590747e+01 1.27423822e+01 12 -3.67930376e+00 -2.97011517e+00 -1.49032438e+01 | -3.67930376e+00 -2.97011517e+00 -1.49032438e+01 13 -2.57837757e+00 -9.44172080e+00 -1.51951774e+01 | -2.57837757e+00 -9.44172080e+00 -1.51951774e+01 14 5.13931773e+00 2.15276123e+00 1.73560390e+01 | 5.13931773e+00 2.15276123e+00 1.73560390e+01 15 1.11836360e+00 1.02590747e+01 1.27423822e+01 | 1.11836360e+00 1.02590747e+01 1.27423822e+01 16 -3.67930376e+00 -2.97011517e+00 -1.49032438e+01 | -3.67930376e+00 -2.97011517e+00 -1.49032438e+01 17 -2.57837757e+00 -9.44172080e+00 -1.51951774e+01 | -2.57837757e+00 -9.44172080e+00 -1.51951774e+01 18 5.13931773e+00 2.15276123e+00 1.73560390e+01 | 5.13931773e+00 2.15276123e+00 1.73560390e+01 19 1.11836360e+00 1.02590747e+01 1.27423822e+01 | 1.11836360e+00 1.02590747e+01 1.27423822e+01 20 -3.67930376e+00 -2.97011517e+00 -1.49032438e+01 | -3.67930376e+00 -2.97011517e+00 -1.49032438e+01 21 -2.57837757e+00 -9.44172080e+00 -1.51951774e+01 | -2.57837757e+00 -9.44172080e+00 -1.51951774e+01 22 5.13931773e+00 2.15276123e+00 1.73560390e+01 | 5.13931773e+00 2.15276123e+00 1.73560390e+01 23 1.11836360e+00 1.02590747e+01 1.27423822e+01 | 1.11836360e+00 1.02590747e+01 1.27423822e+01 24 -3.67930376e+00 -2.97011517e+00 -1.49032438e+01 | -3.67930376e+00 -2.97011517e+00 -1.49032438e+01 25 -2.57837757e+00 -9.44172080e+00 -1.51951774e+01 | -2.57837757e+00 -9.44172080e+00 -1.51951774e+01 26 5.13931773e+00 2.15276123e+00 1.73560390e+01 | 5.13931773e+00 2.15276123e+00 1.73560390e+01 27 1.11836360e+00 1.02590747e+01 1.27423822e+01 | 1.11836360e+00 1.02590747e+01 1.27423822e+01 28 -3.67930376e+00 -2.97011517e+00 -1.49032438e+01 | -3.67930376e+00 -2.97011517e+00 -1.49032438e+01 29 -2.57837757e+00 -9.44172080e+00 -1.51951774e+01 | -2.57837757e+00 -9.44172080e+00 -1.51951774e+01 30 5.13931773e+00 2.15276123e+00 1.73560390e+01 | 5.13931773e+00 2.15276123e+00 1.73560390e+01 31 1.11836360e+00 1.02590747e+01 1.27423822e+01 | 1.11836360e+00 1.02590747e+01 1.27423822e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTF (Configuration in file "config-N-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -134.01512059139023 2^p V(r_1,...,r_N) = -134.01512059139003 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.21452894e+00 -9.73092100e+00 1.62505319e+01 | -9.21452894e+00 -9.73092100e+00 1.62505319e+01 1 1.03361952e+01 5.93622501e+00 1.41376996e+01 | 1.03361952e+01 5.93622501e+00 1.41376996e+01 2 8.93784650e+00 -8.43700632e+00 -1.40392784e+01 | 8.93784650e+00 -8.43700632e+00 -1.40392784e+01 3 -1.00595128e+01 1.22317023e+01 -1.63489530e+01 | -1.00595128e+01 1.22317023e+01 -1.63489530e+01 4 -9.21452894e+00 -9.73092100e+00 1.62505319e+01 | -9.21452894e+00 -9.73092100e+00 1.62505319e+01 5 1.03361952e+01 5.93622501e+00 1.41376996e+01 | 1.03361952e+01 5.93622501e+00 1.41376996e+01 6 8.93784650e+00 -8.43700632e+00 -1.40392784e+01 | 8.93784650e+00 -8.43700632e+00 -1.40392784e+01 7 -1.00595128e+01 1.22317023e+01 -1.63489530e+01 | -1.00595128e+01 1.22317023e+01 -1.63489530e+01 8 -9.21452894e+00 -9.73092100e+00 1.62505319e+01 | -9.21452894e+00 -9.73092100e+00 1.62505319e+01 9 1.03361952e+01 5.93622501e+00 1.41376996e+01 | 1.03361952e+01 5.93622501e+00 1.41376996e+01 10 8.93784650e+00 -8.43700632e+00 -1.40392784e+01 | 8.93784650e+00 -8.43700632e+00 -1.40392784e+01 11 -1.00595128e+01 1.22317023e+01 -1.63489530e+01 | -1.00595128e+01 1.22317023e+01 -1.63489530e+01 12 -9.21452894e+00 -9.73092100e+00 1.62505319e+01 | -9.21452894e+00 -9.73092100e+00 1.62505319e+01 13 1.03361952e+01 5.93622501e+00 1.41376996e+01 | 1.03361952e+01 5.93622501e+00 1.41376996e+01 14 8.93784650e+00 -8.43700632e+00 -1.40392784e+01 | 8.93784650e+00 -8.43700632e+00 -1.40392784e+01 15 -1.00595128e+01 1.22317023e+01 -1.63489530e+01 | -1.00595128e+01 1.22317023e+01 -1.63489530e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFT (Configuration in file "config-N-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -154.17317047979634 2^p V(r_1,...,r_N) = -154.1731704797963 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.13099279e+00 1.86499741e+01 -2.01494399e+00 | 8.13099279e+00 1.86499741e+01 -2.01494399e+00 1 -5.61762367e+00 -2.25456495e+01 -9.29709859e+00 | -5.61762367e+00 -2.25456495e+01 -9.29709859e+00 2 -6.99311609e+00 2.21016456e+01 9.51294904e+00 | -6.99311609e+00 2.21016456e+01 9.51294904e+00 3 4.47974697e+00 -1.82059702e+01 1.79909353e+00 | 4.47974697e+00 -1.82059702e+01 1.79909353e+00 4 8.13099279e+00 1.86499741e+01 -2.01494399e+00 | 8.13099279e+00 1.86499741e+01 -2.01494399e+00 5 -5.61762367e+00 -2.25456495e+01 -9.29709859e+00 | -5.61762367e+00 -2.25456495e+01 -9.29709859e+00 6 -6.99311609e+00 2.21016456e+01 9.51294904e+00 | -6.99311609e+00 2.21016456e+01 9.51294904e+00 7 4.47974697e+00 -1.82059702e+01 1.79909353e+00 | 4.47974697e+00 -1.82059702e+01 1.79909353e+00 8 8.13099279e+00 1.86499741e+01 -2.01494399e+00 | 8.13099279e+00 1.86499741e+01 -2.01494399e+00 9 -5.61762367e+00 -2.25456495e+01 -9.29709859e+00 | -5.61762367e+00 -2.25456495e+01 -9.29709859e+00 10 -6.99311609e+00 2.21016456e+01 9.51294904e+00 | -6.99311609e+00 2.21016456e+01 9.51294904e+00 11 4.47974697e+00 -1.82059702e+01 1.79909353e+00 | 4.47974697e+00 -1.82059702e+01 1.79909353e+00 12 8.13099279e+00 1.86499741e+01 -2.01494399e+00 | 8.13099279e+00 1.86499741e+01 -2.01494399e+00 13 -5.61762367e+00 -2.25456495e+01 -9.29709859e+00 | -5.61762367e+00 -2.25456495e+01 -9.29709859e+00 14 -6.99311609e+00 2.21016456e+01 9.51294904e+00 | -6.99311609e+00 2.21016456e+01 9.51294904e+00 15 4.47974697e+00 -1.82059702e+01 1.79909353e+00 | 4.47974697e+00 -1.82059702e+01 1.79909353e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFF (Configuration in file "config-N-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -52.691894183337574 2^p V(r_1,...,r_N) = -52.69189418333756 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.05043021e+01 1.65744217e+01 1.17980990e+01 | -1.05043021e+01 1.65744217e+01 1.17980990e+01 1 1.40282986e+01 -1.84207925e+01 1.54274685e+01 | 1.40282986e+01 -1.84207925e+01 1.54274685e+01 2 3.16129239e+00 1.28659286e+01 -1.29871824e+01 | 3.16129239e+00 1.28659286e+01 -1.29871824e+01 3 -6.68528888e+00 -1.10195578e+01 -1.42383851e+01 | -6.68528888e+00 -1.10195578e+01 -1.42383851e+01 4 -1.05043021e+01 1.65744217e+01 1.17980990e+01 | -1.05043021e+01 1.65744217e+01 1.17980990e+01 5 1.40282986e+01 -1.84207925e+01 1.54274685e+01 | 1.40282986e+01 -1.84207925e+01 1.54274685e+01 6 3.16129239e+00 1.28659286e+01 -1.29871824e+01 | 3.16129239e+00 1.28659286e+01 -1.29871824e+01 7 -6.68528888e+00 -1.10195578e+01 -1.42383851e+01 | -6.68528888e+00 -1.10195578e+01 -1.42383851e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTT (Configuration in file "config-N-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -142.73985276835583 2^p V(r_1,...,r_N) = -142.73985276835577 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.58802831e+01 1.17326145e+01 5.37706499e+00 | 1.58802831e+01 1.17326145e+01 5.37706499e+00 1 -1.76715254e+01 -1.11044870e+01 6.55668254e+00 | -1.76715254e+01 -1.11044870e+01 6.55668254e+00 2 -1.70065118e+01 1.05811845e+01 -4.18361830e+00 | -1.70065118e+01 1.05811845e+01 -4.18361830e+00 3 1.87977541e+01 -1.12093120e+01 -7.75012922e+00 | 1.87977541e+01 -1.12093120e+01 -7.75012922e+00 4 1.58802831e+01 1.17326145e+01 5.37706499e+00 | 1.58802831e+01 1.17326145e+01 5.37706499e+00 5 -1.76715254e+01 -1.11044870e+01 6.55668254e+00 | -1.76715254e+01 -1.11044870e+01 6.55668254e+00 6 -1.70065118e+01 1.05811845e+01 -4.18361830e+00 | -1.70065118e+01 1.05811845e+01 -4.18361830e+00 7 1.87977541e+01 -1.12093120e+01 -7.75012922e+00 | 1.87977541e+01 -1.12093120e+01 -7.75012922e+00 8 1.58802831e+01 1.17326145e+01 5.37706499e+00 | 1.58802831e+01 1.17326145e+01 5.37706499e+00 9 -1.76715254e+01 -1.11044870e+01 6.55668254e+00 | -1.76715254e+01 -1.11044870e+01 6.55668254e+00 10 -1.70065118e+01 1.05811845e+01 -4.18361830e+00 | -1.70065118e+01 1.05811845e+01 -4.18361830e+00 11 1.87977541e+01 -1.12093120e+01 -7.75012922e+00 | 1.87977541e+01 -1.12093120e+01 -7.75012922e+00 12 1.58802831e+01 1.17326145e+01 5.37706499e+00 | 1.58802831e+01 1.17326145e+01 5.37706499e+00 13 -1.76715254e+01 -1.11044870e+01 6.55668254e+00 | -1.76715254e+01 -1.11044870e+01 6.55668254e+00 14 -1.70065118e+01 1.05811845e+01 -4.18361830e+00 | -1.70065118e+01 1.05811845e+01 -4.18361830e+00 15 1.87977541e+01 -1.12093120e+01 -7.75012922e+00 | 1.87977541e+01 -1.12093120e+01 -7.75012922e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTF (Configuration in file "config-N-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -95.46293116724337 2^p V(r_1,...,r_N) = -95.4629311672434 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.41540066e+01 4.60630370e+00 2.60914328e+01 | 2.41540066e+01 4.60630370e+00 2.60914328e+01 1 -1.91773935e+01 4.40573108e+00 1.64283530e+01 | -1.91773935e+01 4.40573108e+00 1.64283530e+01 2 -2.47169657e+01 5.56490713e+00 -2.58827403e+01 | -2.47169657e+01 5.56490713e+00 -2.58827403e+01 3 1.97403526e+01 -1.45769419e+01 -1.66370456e+01 | 1.97403526e+01 -1.45769419e+01 -1.66370456e+01 4 2.41540066e+01 4.60630370e+00 2.60914328e+01 | 2.41540066e+01 4.60630370e+00 2.60914328e+01 5 -1.91773935e+01 4.40573108e+00 1.64283530e+01 | -1.91773935e+01 4.40573108e+00 1.64283530e+01 6 -2.47169657e+01 5.56490713e+00 -2.58827403e+01 | -2.47169657e+01 5.56490713e+00 -2.58827403e+01 7 1.97403526e+01 -1.45769419e+01 -1.66370456e+01 | 1.97403526e+01 -1.45769419e+01 -1.66370456e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FFT (Configuration in file "config-N-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -47.17543651094195 2^p V(r_1,...,r_N) = -47.175436510941935 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.36345586e+01 1.05053513e+01 2.63306848e+00 | 1.36345586e+01 1.05053513e+01 2.63306848e+00 1 -1.34325101e+01 -1.05381832e+01 -6.53461312e-01 | -1.34325101e+01 -1.05381832e+01 -6.53461312e-01 2 -1.47303223e+01 1.53946076e+01 -5.28996600e+00 | -1.47303223e+01 1.53946076e+01 -5.28996600e+00 3 1.45282737e+01 -1.53617757e+01 3.31035884e+00 | 1.45282737e+01 -1.53617757e+01 3.31035884e+00 4 1.36345586e+01 1.05053513e+01 2.63306848e+00 | 1.36345586e+01 1.05053513e+01 2.63306848e+00 5 -1.34325101e+01 -1.05381832e+01 -6.53461312e-01 | -1.34325101e+01 -1.05381832e+01 -6.53461312e-01 6 -1.47303223e+01 1.53946076e+01 -5.28996600e+00 | -1.47303223e+01 1.53946076e+01 -5.28996600e+00 7 1.45282737e+01 -1.53617757e+01 3.31035884e+00 | 1.45282737e+01 -1.53617757e+01 3.31035884e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = TTT (Configuration in file "config-Na-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 199156.55175618533 2^p V(r_1,...,r_N) = 199156.55175617285 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.36586016e+03 -1.05793273e+05 1.04753420e+05 | -8.36586016e+03 -1.05793273e+05 1.04753420e+05 1 2.02629437e+04 1.38329047e+04 2.27503620e+03 | 2.02629437e+04 1.38329047e+04 2.27503620e+03 2 -1.09404897e+04 -4.62142694e+03 -7.91442825e+03 | -1.09404897e+04 -4.62142694e+03 -7.91442825e+03 3 -9.56593821e+02 9.65817953e+04 -9.91140280e+04 | -9.56593821e+02 9.65817953e+04 -9.91140280e+04 4 -8.36586016e+03 -1.05793273e+05 1.04753420e+05 | -8.36586016e+03 -1.05793273e+05 1.04753420e+05 5 2.02629437e+04 1.38329047e+04 2.27503620e+03 | 2.02629437e+04 1.38329047e+04 2.27503620e+03 6 -1.09404897e+04 -4.62142694e+03 -7.91442825e+03 | -1.09404897e+04 -4.62142694e+03 -7.91442825e+03 7 -9.56593821e+02 9.65817953e+04 -9.91140280e+04 | -9.56593821e+02 9.65817953e+04 -9.91140280e+04 8 -8.36586016e+03 -1.05793273e+05 1.04753420e+05 | -8.36586016e+03 -1.05793273e+05 1.04753420e+05 9 2.02629437e+04 1.38329047e+04 2.27503620e+03 | 2.02629437e+04 1.38329047e+04 2.27503620e+03 10 -1.09404897e+04 -4.62142694e+03 -7.91442825e+03 | -1.09404897e+04 -4.62142694e+03 -7.91442825e+03 11 -9.56593821e+02 9.65817953e+04 -9.91140280e+04 | -9.56593821e+02 9.65817953e+04 -9.91140280e+04 12 -8.36586016e+03 -1.05793273e+05 1.04753420e+05 | -8.36586016e+03 -1.05793273e+05 1.04753420e+05 13 2.02629437e+04 1.38329047e+04 2.27503620e+03 | 2.02629437e+04 1.38329047e+04 2.27503620e+03 14 -1.09404897e+04 -4.62142694e+03 -7.91442825e+03 | -1.09404897e+04 -4.62142694e+03 -7.91442825e+03 15 -9.56593821e+02 9.65817953e+04 -9.91140280e+04 | -9.56593821e+02 9.65817953e+04 -9.91140280e+04 16 -8.36586016e+03 -1.05793273e+05 1.04753420e+05 | -8.36586016e+03 -1.05793273e+05 1.04753420e+05 17 2.02629437e+04 1.38329047e+04 2.27503620e+03 | 2.02629437e+04 1.38329047e+04 2.27503620e+03 18 -1.09404897e+04 -4.62142694e+03 -7.91442825e+03 | -1.09404897e+04 -4.62142694e+03 -7.91442825e+03 19 -9.56593821e+02 9.65817953e+04 -9.91140280e+04 | -9.56593821e+02 9.65817953e+04 -9.91140280e+04 20 -8.36586016e+03 -1.05793273e+05 1.04753420e+05 | -8.36586016e+03 -1.05793273e+05 1.04753420e+05 21 2.02629437e+04 1.38329047e+04 2.27503620e+03 | 2.02629437e+04 1.38329047e+04 2.27503620e+03 22 -1.09404897e+04 -4.62142694e+03 -7.91442825e+03 | -1.09404897e+04 -4.62142694e+03 -7.91442825e+03 23 -9.56593821e+02 9.65817953e+04 -9.91140280e+04 | -9.56593821e+02 9.65817953e+04 -9.91140280e+04 24 -8.36586016e+03 -1.05793273e+05 1.04753420e+05 | -8.36586016e+03 -1.05793273e+05 1.04753420e+05 25 2.02629437e+04 1.38329047e+04 2.27503620e+03 | 2.02629437e+04 1.38329047e+04 2.27503620e+03 26 -1.09404897e+04 -4.62142694e+03 -7.91442825e+03 | -1.09404897e+04 -4.62142694e+03 -7.91442825e+03 27 -9.56593821e+02 9.65817953e+04 -9.91140280e+04 | -9.56593821e+02 9.65817953e+04 -9.91140280e+04 28 -8.36586016e+03 -1.05793273e+05 1.04753420e+05 | -8.36586016e+03 -1.05793273e+05 1.04753420e+05 29 2.02629437e+04 1.38329047e+04 2.27503620e+03 | 2.02629437e+04 1.38329047e+04 2.27503620e+03 30 -1.09404897e+04 -4.62142694e+03 -7.91442825e+03 | -1.09404897e+04 -4.62142694e+03 -7.91442825e+03 31 -9.56593821e+02 9.65817953e+04 -9.91140280e+04 | -9.56593821e+02 9.65817953e+04 -9.91140280e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = TTF (Configuration in file "config-Na-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 17649.59637927675 2^p V(r_1,...,r_N) = 17649.59637927681 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.06437790e+04 5.18681216e+03 -5.27492108e+03 | -1.06437790e+04 5.18681216e+03 -5.27492108e+03 1 8.92020994e+03 -4.74513837e+03 -1.61287524e+03 | 8.92020994e+03 -4.74513837e+03 -1.61287524e+03 2 2.92744532e+03 -2.33011016e+03 5.03897676e+03 | 2.92744532e+03 -2.33011016e+03 5.03897676e+03 3 -1.20387623e+03 1.88843637e+03 1.84881956e+03 | -1.20387623e+03 1.88843637e+03 1.84881956e+03 4 -1.06437790e+04 5.18681216e+03 -5.27492108e+03 | -1.06437790e+04 5.18681216e+03 -5.27492108e+03 5 8.92020994e+03 -4.74513837e+03 -1.61287524e+03 | 8.92020994e+03 -4.74513837e+03 -1.61287524e+03 6 2.92744532e+03 -2.33011016e+03 5.03897676e+03 | 2.92744532e+03 -2.33011016e+03 5.03897676e+03 7 -1.20387623e+03 1.88843637e+03 1.84881956e+03 | -1.20387623e+03 1.88843637e+03 1.84881956e+03 8 -1.06437790e+04 5.18681216e+03 -5.27492108e+03 | -1.06437790e+04 5.18681216e+03 -5.27492108e+03 9 8.92020994e+03 -4.74513837e+03 -1.61287524e+03 | 8.92020994e+03 -4.74513837e+03 -1.61287524e+03 10 2.92744532e+03 -2.33011016e+03 5.03897676e+03 | 2.92744532e+03 -2.33011016e+03 5.03897676e+03 11 -1.20387623e+03 1.88843637e+03 1.84881956e+03 | -1.20387623e+03 1.88843637e+03 1.84881956e+03 12 -1.06437790e+04 5.18681216e+03 -5.27492108e+03 | -1.06437790e+04 5.18681216e+03 -5.27492108e+03 13 8.92020994e+03 -4.74513837e+03 -1.61287524e+03 | 8.92020994e+03 -4.74513837e+03 -1.61287524e+03 14 2.92744532e+03 -2.33011016e+03 5.03897676e+03 | 2.92744532e+03 -2.33011016e+03 5.03897676e+03 15 -1.20387623e+03 1.88843637e+03 1.84881956e+03 | -1.20387623e+03 1.88843637e+03 1.84881956e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = TFT (Configuration in file "config-Na-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 80083.20437105435 2^p V(r_1,...,r_N) = 80083.20437105365 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.58606623e+04 -8.26754747e+04 9.05114447e+03 | -8.58606623e+04 -8.26754747e+04 9.05114447e+03 1 8.52070375e+04 9.13477807e+04 8.41702319e+03 | 8.52070375e+04 9.13477807e+04 8.41702319e+03 2 6.28398780e+03 -1.42394968e+04 -1.38368227e+04 | 6.28398780e+03 -1.42394968e+04 -1.38368227e+04 3 -5.63036303e+03 5.56719082e+03 -3.63134500e+03 | -5.63036303e+03 5.56719082e+03 -3.63134500e+03 4 -8.58606623e+04 -8.26754747e+04 9.05114447e+03 | -8.58606623e+04 -8.26754747e+04 9.05114447e+03 5 8.52070375e+04 9.13477807e+04 8.41702319e+03 | 8.52070375e+04 9.13477807e+04 8.41702319e+03 6 6.28398780e+03 -1.42394968e+04 -1.38368227e+04 | 6.28398780e+03 -1.42394968e+04 -1.38368227e+04 7 -5.63036303e+03 5.56719082e+03 -3.63134500e+03 | -5.63036303e+03 5.56719082e+03 -3.63134500e+03 8 -8.58606623e+04 -8.26754747e+04 9.05114447e+03 | -8.58606623e+04 -8.26754747e+04 9.05114447e+03 9 8.52070375e+04 9.13477807e+04 8.41702319e+03 | 8.52070375e+04 9.13477807e+04 8.41702319e+03 10 6.28398780e+03 -1.42394968e+04 -1.38368227e+04 | 6.28398780e+03 -1.42394968e+04 -1.38368227e+04 11 -5.63036303e+03 5.56719082e+03 -3.63134500e+03 | -5.63036303e+03 5.56719082e+03 -3.63134500e+03 12 -8.58606623e+04 -8.26754747e+04 9.05114447e+03 | -8.58606623e+04 -8.26754747e+04 9.05114447e+03 13 8.52070375e+04 9.13477807e+04 8.41702319e+03 | 8.52070375e+04 9.13477807e+04 8.41702319e+03 14 6.28398780e+03 -1.42394968e+04 -1.38368227e+04 | 6.28398780e+03 -1.42394968e+04 -1.38368227e+04 15 -5.63036303e+03 5.56719082e+03 -3.63134500e+03 | -5.63036303e+03 5.56719082e+03 -3.63134500e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = TFF (Configuration in file "config-Na-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 15828.515169462467 2^p V(r_1,...,r_N) = 15828.51516946242 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.62128577e+03 -4.65431475e+03 -4.97829723e+03 | 4.62128577e+03 -4.65431475e+03 -4.97829723e+03 1 -9.15321383e+03 1.19857375e+04 -1.64632091e+04 | -9.15321383e+03 1.19857375e+04 -1.64632091e+04 2 -1.30170028e+04 -2.59256159e+04 1.43393949e+04 | -1.30170028e+04 -2.59256159e+04 1.43393949e+04 3 1.75489309e+04 1.85941932e+04 7.10211147e+03 | 1.75489309e+04 1.85941932e+04 7.10211147e+03 4 4.62128577e+03 -4.65431475e+03 -4.97829723e+03 | 4.62128577e+03 -4.65431475e+03 -4.97829723e+03 5 -9.15321383e+03 1.19857375e+04 -1.64632091e+04 | -9.15321383e+03 1.19857375e+04 -1.64632091e+04 6 -1.30170028e+04 -2.59256159e+04 1.43393949e+04 | -1.30170028e+04 -2.59256159e+04 1.43393949e+04 7 1.75489309e+04 1.85941932e+04 7.10211147e+03 | 1.75489309e+04 1.85941932e+04 7.10211147e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = FTT (Configuration in file "config-Na-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 39715.33890208065 2^p V(r_1,...,r_N) = 39715.338902080475 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.79437293e+03 2.48247961e+04 2.17388182e+04 | -5.79437293e+03 2.48247961e+04 2.17388182e+04 1 7.25488561e+03 5.74453196e+03 -4.86042794e+03 | 7.25488561e+03 5.74453196e+03 -4.86042794e+03 2 6.25251818e+03 -5.79754187e+03 1.01554716e+04 | 6.25251818e+03 -5.79754187e+03 1.01554716e+04 3 -7.71303086e+03 -2.47717861e+04 -2.70338619e+04 | -7.71303086e+03 -2.47717861e+04 -2.70338619e+04 4 -5.79437293e+03 2.48247961e+04 2.17388182e+04 | -5.79437293e+03 2.48247961e+04 2.17388182e+04 5 7.25488561e+03 5.74453196e+03 -4.86042794e+03 | 7.25488561e+03 5.74453196e+03 -4.86042794e+03 6 6.25251818e+03 -5.79754187e+03 1.01554716e+04 | 6.25251818e+03 -5.79754187e+03 1.01554716e+04 7 -7.71303086e+03 -2.47717861e+04 -2.70338619e+04 | -7.71303086e+03 -2.47717861e+04 -2.70338619e+04 8 -5.79437293e+03 2.48247961e+04 2.17388182e+04 | -5.79437293e+03 2.48247961e+04 2.17388182e+04 9 7.25488561e+03 5.74453196e+03 -4.86042794e+03 | 7.25488561e+03 5.74453196e+03 -4.86042794e+03 10 6.25251818e+03 -5.79754187e+03 1.01554716e+04 | 6.25251818e+03 -5.79754187e+03 1.01554716e+04 11 -7.71303086e+03 -2.47717861e+04 -2.70338619e+04 | -7.71303086e+03 -2.47717861e+04 -2.70338619e+04 12 -5.79437293e+03 2.48247961e+04 2.17388182e+04 | -5.79437293e+03 2.48247961e+04 2.17388182e+04 13 7.25488561e+03 5.74453196e+03 -4.86042794e+03 | 7.25488561e+03 5.74453196e+03 -4.86042794e+03 14 6.25251818e+03 -5.79754187e+03 1.01554716e+04 | 6.25251818e+03 -5.79754187e+03 1.01554716e+04 15 -7.71303086e+03 -2.47717861e+04 -2.70338619e+04 | -7.71303086e+03 -2.47717861e+04 -2.70338619e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = FTF (Configuration in file "config-Na-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 62164.84854784851 2^p V(r_1,...,r_N) = 62164.84854784844 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.39721919e+04 -4.54905699e+04 -2.48025675e+04 | -5.39721919e+04 -4.54905699e+04 -2.48025675e+04 1 8.10985345e+04 7.93807303e+04 -8.53086302e+04 | 8.10985345e+04 7.93807303e+04 -8.53086302e+04 2 2.74447982e+04 -6.96730206e+04 7.18729487e+04 | 2.74447982e+04 -6.96730206e+04 7.18729487e+04 3 -5.45711408e+04 3.57828603e+04 3.82382490e+04 | -5.45711408e+04 3.57828603e+04 3.82382490e+04 4 -5.39721919e+04 -4.54905699e+04 -2.48025675e+04 | -5.39721919e+04 -4.54905699e+04 -2.48025675e+04 5 8.10985345e+04 7.93807303e+04 -8.53086302e+04 | 8.10985345e+04 7.93807303e+04 -8.53086302e+04 6 2.74447982e+04 -6.96730206e+04 7.18729487e+04 | 2.74447982e+04 -6.96730206e+04 7.18729487e+04 7 -5.45711408e+04 3.57828603e+04 3.82382490e+04 | -5.45711408e+04 3.57828603e+04 3.82382490e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Na, PBC = FFT (Configuration in file "config-Na-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2962.845908797026 2^p V(r_1,...,r_N) = 2962.8459087970273 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.02299084e+03 -3.24128699e+03 -7.84928881e+02 | -1.02299084e+03 -3.24128699e+03 -7.84928881e+02 1 8.09503808e+02 9.01754924e+02 -4.83134327e+02 | 8.09503808e+02 9.01754924e+02 -4.83134327e+02 2 2.07659504e+03 -1.47794401e+03 -1.49083878e+02 | 2.07659504e+03 -1.47794401e+03 -1.49083878e+02 3 -1.86310801e+03 3.81747608e+03 1.41714709e+03 | -1.86310801e+03 3.81747608e+03 1.41714709e+03 4 -1.02299084e+03 -3.24128699e+03 -7.84928881e+02 | -1.02299084e+03 -3.24128699e+03 -7.84928881e+02 5 8.09503808e+02 9.01754924e+02 -4.83134327e+02 | 8.09503808e+02 9.01754924e+02 -4.83134327e+02 6 2.07659504e+03 -1.47794401e+03 -1.49083878e+02 | 2.07659504e+03 -1.47794401e+03 -1.49083878e+02 7 -1.86310801e+03 3.81747608e+03 1.41714709e+03 | -1.86310801e+03 3.81747608e+03 1.41714709e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TTT (Configuration in file "config-Nb-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 283993.57745935605 2^p V(r_1,...,r_N) = 283993.57745934435 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.28064529e+04 -2.14864637e+04 3.57734044e+04 | -1.28064529e+04 -2.14864637e+04 3.57734044e+04 1 1.41714468e+04 -4.11015155e+04 -1.87931429e+04 | 1.41714468e+04 -4.11015155e+04 -1.87931429e+04 2 -1.19607134e+04 1.56892514e+04 2.01581988e+04 | -1.19607134e+04 1.56892514e+04 2.01581988e+04 3 1.05957195e+04 4.68987279e+04 -3.71384603e+04 | 1.05957195e+04 4.68987279e+04 -3.71384603e+04 4 -1.28064529e+04 -2.14864637e+04 3.57734044e+04 | -1.28064529e+04 -2.14864637e+04 3.57734044e+04 5 1.41714468e+04 -4.11015155e+04 -1.87931429e+04 | 1.41714468e+04 -4.11015155e+04 -1.87931429e+04 6 -1.19607134e+04 1.56892514e+04 2.01581988e+04 | -1.19607134e+04 1.56892514e+04 2.01581988e+04 7 1.05957195e+04 4.68987279e+04 -3.71384603e+04 | 1.05957195e+04 4.68987279e+04 -3.71384603e+04 8 -1.28064529e+04 -2.14864637e+04 3.57734044e+04 | -1.28064529e+04 -2.14864637e+04 3.57734044e+04 9 1.41714468e+04 -4.11015155e+04 -1.87931429e+04 | 1.41714468e+04 -4.11015155e+04 -1.87931429e+04 10 -1.19607134e+04 1.56892514e+04 2.01581988e+04 | -1.19607134e+04 1.56892514e+04 2.01581988e+04 11 1.05957195e+04 4.68987279e+04 -3.71384603e+04 | 1.05957195e+04 4.68987279e+04 -3.71384603e+04 12 -1.28064529e+04 -2.14864637e+04 3.57734044e+04 | -1.28064529e+04 -2.14864637e+04 3.57734044e+04 13 1.41714468e+04 -4.11015155e+04 -1.87931429e+04 | 1.41714468e+04 -4.11015155e+04 -1.87931429e+04 14 -1.19607134e+04 1.56892514e+04 2.01581988e+04 | -1.19607134e+04 1.56892514e+04 2.01581988e+04 15 1.05957195e+04 4.68987279e+04 -3.71384603e+04 | 1.05957195e+04 4.68987279e+04 -3.71384603e+04 16 -1.28064529e+04 -2.14864637e+04 3.57734044e+04 | -1.28064529e+04 -2.14864637e+04 3.57734044e+04 17 1.41714468e+04 -4.11015155e+04 -1.87931429e+04 | 1.41714468e+04 -4.11015155e+04 -1.87931429e+04 18 -1.19607134e+04 1.56892514e+04 2.01581988e+04 | -1.19607134e+04 1.56892514e+04 2.01581988e+04 19 1.05957195e+04 4.68987279e+04 -3.71384603e+04 | 1.05957195e+04 4.68987279e+04 -3.71384603e+04 20 -1.28064529e+04 -2.14864637e+04 3.57734044e+04 | -1.28064529e+04 -2.14864637e+04 3.57734044e+04 21 1.41714468e+04 -4.11015155e+04 -1.87931429e+04 | 1.41714468e+04 -4.11015155e+04 -1.87931429e+04 22 -1.19607134e+04 1.56892514e+04 2.01581988e+04 | -1.19607134e+04 1.56892514e+04 2.01581988e+04 23 1.05957195e+04 4.68987279e+04 -3.71384603e+04 | 1.05957195e+04 4.68987279e+04 -3.71384603e+04 24 -1.28064529e+04 -2.14864637e+04 3.57734044e+04 | -1.28064529e+04 -2.14864637e+04 3.57734044e+04 25 1.41714468e+04 -4.11015155e+04 -1.87931429e+04 | 1.41714468e+04 -4.11015155e+04 -1.87931429e+04 26 -1.19607134e+04 1.56892514e+04 2.01581988e+04 | -1.19607134e+04 1.56892514e+04 2.01581988e+04 27 1.05957195e+04 4.68987279e+04 -3.71384603e+04 | 1.05957195e+04 4.68987279e+04 -3.71384603e+04 28 -1.28064529e+04 -2.14864637e+04 3.57734044e+04 | -1.28064529e+04 -2.14864637e+04 3.57734044e+04 29 1.41714468e+04 -4.11015155e+04 -1.87931429e+04 | 1.41714468e+04 -4.11015155e+04 -1.87931429e+04 30 -1.19607134e+04 1.56892514e+04 2.01581988e+04 | -1.19607134e+04 1.56892514e+04 2.01581988e+04 31 1.05957195e+04 4.68987279e+04 -3.71384603e+04 | 1.05957195e+04 4.68987279e+04 -3.71384603e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TTF (Configuration in file "config-Nb-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 248552.2817714116 2^p V(r_1,...,r_N) = 248552.28177141122 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.55676426e+04 4.19013567e+04 -1.29420604e+05 | 6.55676426e+04 4.19013567e+04 -1.29420604e+05 1 2.46794059e+04 4.93035252e+03 -7.48444643e+04 | 2.46794059e+04 4.93035252e+03 -7.48444643e+04 2 -1.48254650e+04 5.23039222e+04 1.00574820e+05 | -1.48254650e+04 5.23039222e+04 1.00574820e+05 3 -7.54215835e+04 -9.91356315e+04 1.03690249e+05 | -7.54215835e+04 -9.91356315e+04 1.03690249e+05 4 6.55676426e+04 4.19013567e+04 -1.29420604e+05 | 6.55676426e+04 4.19013567e+04 -1.29420604e+05 5 2.46794059e+04 4.93035252e+03 -7.48444643e+04 | 2.46794059e+04 4.93035252e+03 -7.48444643e+04 6 -1.48254650e+04 5.23039222e+04 1.00574820e+05 | -1.48254650e+04 5.23039222e+04 1.00574820e+05 7 -7.54215835e+04 -9.91356315e+04 1.03690249e+05 | -7.54215835e+04 -9.91356315e+04 1.03690249e+05 8 6.55676426e+04 4.19013567e+04 -1.29420604e+05 | 6.55676426e+04 4.19013567e+04 -1.29420604e+05 9 2.46794059e+04 4.93035252e+03 -7.48444643e+04 | 2.46794059e+04 4.93035252e+03 -7.48444643e+04 10 -1.48254650e+04 5.23039222e+04 1.00574820e+05 | -1.48254650e+04 5.23039222e+04 1.00574820e+05 11 -7.54215835e+04 -9.91356315e+04 1.03690249e+05 | -7.54215835e+04 -9.91356315e+04 1.03690249e+05 12 6.55676426e+04 4.19013567e+04 -1.29420604e+05 | 6.55676426e+04 4.19013567e+04 -1.29420604e+05 13 2.46794059e+04 4.93035252e+03 -7.48444643e+04 | 2.46794059e+04 4.93035252e+03 -7.48444643e+04 14 -1.48254650e+04 5.23039222e+04 1.00574820e+05 | -1.48254650e+04 5.23039222e+04 1.00574820e+05 15 -7.54215835e+04 -9.91356315e+04 1.03690249e+05 | -7.54215835e+04 -9.91356315e+04 1.03690249e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TFT (Configuration in file "config-Nb-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 111616.10523836022 2^p V(r_1,...,r_N) = 111616.1052383608 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.09138175e+04 -4.77823831e+04 2.29503309e+04 | 1.09138175e+04 -4.77823831e+04 2.29503309e+04 1 -4.71429102e+04 5.30369145e+04 1.82623431e+04 | -4.71429102e+04 5.30369145e+04 1.82623431e+04 2 2.17833097e+04 -2.16534222e+04 -2.94103966e+04 | 2.17833097e+04 -2.16534222e+04 -2.94103966e+04 3 1.44457830e+04 1.63988908e+04 -1.18022774e+04 | 1.44457830e+04 1.63988908e+04 -1.18022774e+04 4 1.09138175e+04 -4.77823831e+04 2.29503309e+04 | 1.09138175e+04 -4.77823831e+04 2.29503309e+04 5 -4.71429102e+04 5.30369145e+04 1.82623431e+04 | -4.71429102e+04 5.30369145e+04 1.82623431e+04 6 2.17833097e+04 -2.16534222e+04 -2.94103966e+04 | 2.17833097e+04 -2.16534222e+04 -2.94103966e+04 7 1.44457830e+04 1.63988908e+04 -1.18022774e+04 | 1.44457830e+04 1.63988908e+04 -1.18022774e+04 8 1.09138175e+04 -4.77823831e+04 2.29503309e+04 | 1.09138175e+04 -4.77823831e+04 2.29503309e+04 9 -4.71429102e+04 5.30369145e+04 1.82623431e+04 | -4.71429102e+04 5.30369145e+04 1.82623431e+04 10 2.17833097e+04 -2.16534222e+04 -2.94103966e+04 | 2.17833097e+04 -2.16534222e+04 -2.94103966e+04 11 1.44457830e+04 1.63988908e+04 -1.18022774e+04 | 1.44457830e+04 1.63988908e+04 -1.18022774e+04 12 1.09138175e+04 -4.77823831e+04 2.29503309e+04 | 1.09138175e+04 -4.77823831e+04 2.29503309e+04 13 -4.71429102e+04 5.30369145e+04 1.82623431e+04 | -4.71429102e+04 5.30369145e+04 1.82623431e+04 14 2.17833097e+04 -2.16534222e+04 -2.94103966e+04 | 2.17833097e+04 -2.16534222e+04 -2.94103966e+04 15 1.44457830e+04 1.63988908e+04 -1.18022774e+04 | 1.44457830e+04 1.63988908e+04 -1.18022774e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = TFF (Configuration in file "config-Nb-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 47677.58054210494 2^p V(r_1,...,r_N) = 47677.58054210491 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.45887286e+04 -2.07899115e+04 -4.56034994e+04 | 3.45887286e+04 -2.07899115e+04 -4.56034994e+04 1 1.44474927e+04 2.46945121e+04 -4.91525702e+04 | 1.44474927e+04 2.46945121e+04 -4.91525702e+04 2 -3.13798572e+04 -2.24423554e+04 6.44292059e+04 | -3.13798572e+04 -2.24423554e+04 6.44292059e+04 3 -1.76563641e+04 1.85377548e+04 3.03268638e+04 | -1.76563641e+04 1.85377548e+04 3.03268638e+04 4 3.45887286e+04 -2.07899115e+04 -4.56034994e+04 | 3.45887286e+04 -2.07899115e+04 -4.56034994e+04 5 1.44474927e+04 2.46945121e+04 -4.91525702e+04 | 1.44474927e+04 2.46945121e+04 -4.91525702e+04 6 -3.13798572e+04 -2.24423554e+04 6.44292059e+04 | -3.13798572e+04 -2.24423554e+04 6.44292059e+04 7 -1.76563641e+04 1.85377548e+04 3.03268638e+04 | -1.76563641e+04 1.85377548e+04 3.03268638e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = FTT (Configuration in file "config-Nb-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 230906.54231029615 2^p V(r_1,...,r_N) = 230906.54231029522 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.84192618e+04 -3.08221050e+04 -7.14674550e+04 | -3.84192618e+04 -3.08221050e+04 -7.14674550e+04 1 7.20071821e+04 1.29862114e+05 -1.25237830e+05 | 7.20071821e+04 1.29862114e+05 -1.25237830e+05 2 4.12129335e+04 -1.53264424e+05 1.42481475e+05 | 4.12129335e+04 -1.53264424e+05 1.42481475e+05 3 -7.48008538e+04 5.42244155e+04 5.42238106e+04 | -7.48008538e+04 5.42244155e+04 5.42238106e+04 4 -3.84192618e+04 -3.08221050e+04 -7.14674550e+04 | -3.84192618e+04 -3.08221050e+04 -7.14674550e+04 5 7.20071821e+04 1.29862114e+05 -1.25237830e+05 | 7.20071821e+04 1.29862114e+05 -1.25237830e+05 6 4.12129335e+04 -1.53264424e+05 1.42481475e+05 | 4.12129335e+04 -1.53264424e+05 1.42481475e+05 7 -7.48008538e+04 5.42244155e+04 5.42238106e+04 | -7.48008538e+04 5.42244155e+04 5.42238106e+04 8 -3.84192618e+04 -3.08221050e+04 -7.14674550e+04 | -3.84192618e+04 -3.08221050e+04 -7.14674550e+04 9 7.20071821e+04 1.29862114e+05 -1.25237830e+05 | 7.20071821e+04 1.29862114e+05 -1.25237830e+05 10 4.12129335e+04 -1.53264424e+05 1.42481475e+05 | 4.12129335e+04 -1.53264424e+05 1.42481475e+05 11 -7.48008538e+04 5.42244155e+04 5.42238106e+04 | -7.48008538e+04 5.42244155e+04 5.42238106e+04 12 -3.84192618e+04 -3.08221050e+04 -7.14674550e+04 | -3.84192618e+04 -3.08221050e+04 -7.14674550e+04 13 7.20071821e+04 1.29862114e+05 -1.25237830e+05 | 7.20071821e+04 1.29862114e+05 -1.25237830e+05 14 4.12129335e+04 -1.53264424e+05 1.42481475e+05 | 4.12129335e+04 -1.53264424e+05 1.42481475e+05 15 -7.48008538e+04 5.42244155e+04 5.42238106e+04 | -7.48008538e+04 5.42244155e+04 5.42238106e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = FTF (Configuration in file "config-Nb-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 43613.99829477612 2^p V(r_1,...,r_N) = 43613.998294776095 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.41565220e+04 -1.79795807e+04 -4.15456177e+04 | -3.41565220e+04 -1.79795807e+04 -4.15456177e+04 1 2.46492128e+04 3.77271326e+04 -3.49338092e+04 | 2.46492128e+04 3.77271326e+04 -3.49338092e+04 2 2.77581359e+04 -4.02869591e+04 5.67459305e+04 | 2.77581359e+04 -4.02869591e+04 5.67459305e+04 3 -1.82508267e+04 2.05394072e+04 1.97334964e+04 | -1.82508267e+04 2.05394072e+04 1.97334964e+04 4 -3.41565220e+04 -1.79795807e+04 -4.15456177e+04 | -3.41565220e+04 -1.79795807e+04 -4.15456177e+04 5 2.46492128e+04 3.77271326e+04 -3.49338092e+04 | 2.46492128e+04 3.77271326e+04 -3.49338092e+04 6 2.77581359e+04 -4.02869591e+04 5.67459305e+04 | 2.77581359e+04 -4.02869591e+04 5.67459305e+04 7 -1.82508267e+04 2.05394072e+04 1.97334964e+04 | -1.82508267e+04 2.05394072e+04 1.97334964e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nb, PBC = FFT (Configuration in file "config-Nb-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 71569.34102909244 2^p V(r_1,...,r_N) = 71569.34102909251 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.48338722e+04 -1.00488589e+05 -8.20015904e+04 | -2.48338722e+04 -1.00488589e+05 -8.20015904e+04 1 4.09879960e+04 6.05416810e+04 -1.56892920e+04 | 4.09879960e+04 6.05416810e+04 -1.56892920e+04 2 2.98016066e+04 -2.84087381e+04 2.41183948e+04 | 2.98016066e+04 -2.84087381e+04 2.41183948e+04 3 -4.59557303e+04 6.83556463e+04 7.35724876e+04 | -4.59557303e+04 6.83556463e+04 7.35724876e+04 4 -2.48338722e+04 -1.00488589e+05 -8.20015904e+04 | -2.48338722e+04 -1.00488589e+05 -8.20015904e+04 5 4.09879960e+04 6.05416810e+04 -1.56892920e+04 | 4.09879960e+04 6.05416810e+04 -1.56892920e+04 6 2.98016066e+04 -2.84087381e+04 2.41183948e+04 | 2.98016066e+04 -2.84087381e+04 2.41183948e+04 7 -4.59557303e+04 6.83556463e+04 7.35724876e+04 | -4.59557303e+04 6.83556463e+04 7.35724876e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nd, PBC = TTT (Configuration in file "config-Nd-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 816654.17678768 2^p V(r_1,...,r_N) = 816654.1767876714 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.90110115e+04 -7.39586616e+04 -6.97511459e+04 | 3.90110115e+04 -7.39586616e+04 -6.97511459e+04 1 -2.46901033e+05 -5.12155962e+03 -2.04737856e+05 | -2.46901033e+05 -5.12155962e+03 -2.04737856e+05 2 -4.34623689e+04 4.43373685e+04 7.31588314e+03 | -4.34623689e+04 4.43373685e+04 7.31588314e+03 3 2.51352391e+05 3.47428527e+04 2.67173119e+05 | 2.51352391e+05 3.47428527e+04 2.67173119e+05 4 3.90110115e+04 -7.39586616e+04 -6.97511459e+04 | 3.90110115e+04 -7.39586616e+04 -6.97511459e+04 5 -2.46901033e+05 -5.12155962e+03 -2.04737856e+05 | -2.46901033e+05 -5.12155962e+03 -2.04737856e+05 6 -4.34623689e+04 4.43373685e+04 7.31588314e+03 | -4.34623689e+04 4.43373685e+04 7.31588314e+03 7 2.51352391e+05 3.47428527e+04 2.67173119e+05 | 2.51352391e+05 3.47428527e+04 2.67173119e+05 8 3.90110115e+04 -7.39586616e+04 -6.97511459e+04 | 3.90110115e+04 -7.39586616e+04 -6.97511459e+04 9 -2.46901033e+05 -5.12155962e+03 -2.04737856e+05 | -2.46901033e+05 -5.12155962e+03 -2.04737856e+05 10 -4.34623689e+04 4.43373685e+04 7.31588314e+03 | -4.34623689e+04 4.43373685e+04 7.31588314e+03 11 2.51352391e+05 3.47428527e+04 2.67173119e+05 | 2.51352391e+05 3.47428527e+04 2.67173119e+05 12 3.90110115e+04 -7.39586616e+04 -6.97511459e+04 | 3.90110115e+04 -7.39586616e+04 -6.97511459e+04 13 -2.46901033e+05 -5.12155962e+03 -2.04737856e+05 | -2.46901033e+05 -5.12155962e+03 -2.04737856e+05 14 -4.34623689e+04 4.43373685e+04 7.31588314e+03 | -4.34623689e+04 4.43373685e+04 7.31588314e+03 15 2.51352391e+05 3.47428527e+04 2.67173119e+05 | 2.51352391e+05 3.47428527e+04 2.67173119e+05 16 3.90110115e+04 -7.39586616e+04 -6.97511459e+04 | 3.90110115e+04 -7.39586616e+04 -6.97511459e+04 17 -2.46901033e+05 -5.12155962e+03 -2.04737856e+05 | -2.46901033e+05 -5.12155962e+03 -2.04737856e+05 18 -4.34623689e+04 4.43373685e+04 7.31588314e+03 | -4.34623689e+04 4.43373685e+04 7.31588314e+03 19 2.51352391e+05 3.47428527e+04 2.67173119e+05 | 2.51352391e+05 3.47428527e+04 2.67173119e+05 20 3.90110115e+04 -7.39586616e+04 -6.97511459e+04 | 3.90110115e+04 -7.39586616e+04 -6.97511459e+04 21 -2.46901033e+05 -5.12155962e+03 -2.04737856e+05 | -2.46901033e+05 -5.12155962e+03 -2.04737856e+05 22 -4.34623689e+04 4.43373685e+04 7.31588314e+03 | -4.34623689e+04 4.43373685e+04 7.31588314e+03 23 2.51352391e+05 3.47428527e+04 2.67173119e+05 | 2.51352391e+05 3.47428527e+04 2.67173119e+05 24 3.90110115e+04 -7.39586616e+04 -6.97511459e+04 | 3.90110115e+04 -7.39586616e+04 -6.97511459e+04 25 -2.46901033e+05 -5.12155962e+03 -2.04737856e+05 | -2.46901033e+05 -5.12155962e+03 -2.04737856e+05 26 -4.34623689e+04 4.43373685e+04 7.31588314e+03 | -4.34623689e+04 4.43373685e+04 7.31588314e+03 27 2.51352391e+05 3.47428527e+04 2.67173119e+05 | 2.51352391e+05 3.47428527e+04 2.67173119e+05 28 3.90110115e+04 -7.39586616e+04 -6.97511459e+04 | 3.90110115e+04 -7.39586616e+04 -6.97511459e+04 29 -2.46901033e+05 -5.12155962e+03 -2.04737856e+05 | -2.46901033e+05 -5.12155962e+03 -2.04737856e+05 30 -4.34623689e+04 4.43373685e+04 7.31588314e+03 | -4.34623689e+04 4.43373685e+04 7.31588314e+03 31 2.51352391e+05 3.47428527e+04 2.67173119e+05 | 2.51352391e+05 3.47428527e+04 2.67173119e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nd, PBC = TTF (Configuration in file "config-Nd-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 309676.0960435056 2^p V(r_1,...,r_N) = 309676.0960435037 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.54571956e+04 -9.96173341e+04 -2.82178264e+04 | 6.54571956e+04 -9.96173341e+04 -2.82178264e+04 1 -6.72630218e+04 1.05574175e+05 -2.51863235e+04 | -6.72630218e+04 1.05574175e+05 -2.51863235e+04 2 1.51955288e+05 1.57817957e+05 6.78542723e+04 | 1.51955288e+05 1.57817957e+05 6.78542723e+04 3 -1.50149462e+05 -1.63774798e+05 -1.44501224e+04 | -1.50149462e+05 -1.63774798e+05 -1.44501224e+04 4 6.54571956e+04 -9.96173341e+04 -2.82178264e+04 | 6.54571956e+04 -9.96173341e+04 -2.82178264e+04 5 -6.72630218e+04 1.05574175e+05 -2.51863235e+04 | -6.72630218e+04 1.05574175e+05 -2.51863235e+04 6 1.51955288e+05 1.57817957e+05 6.78542723e+04 | 1.51955288e+05 1.57817957e+05 6.78542723e+04 7 -1.50149462e+05 -1.63774798e+05 -1.44501224e+04 | -1.50149462e+05 -1.63774798e+05 -1.44501224e+04 8 6.54571956e+04 -9.96173341e+04 -2.82178264e+04 | 6.54571956e+04 -9.96173341e+04 -2.82178264e+04 9 -6.72630218e+04 1.05574175e+05 -2.51863235e+04 | -6.72630218e+04 1.05574175e+05 -2.51863235e+04 10 1.51955288e+05 1.57817957e+05 6.78542723e+04 | 1.51955288e+05 1.57817957e+05 6.78542723e+04 11 -1.50149462e+05 -1.63774798e+05 -1.44501224e+04 | -1.50149462e+05 -1.63774798e+05 -1.44501224e+04 12 6.54571956e+04 -9.96173341e+04 -2.82178264e+04 | 6.54571956e+04 -9.96173341e+04 -2.82178264e+04 13 -6.72630218e+04 1.05574175e+05 -2.51863235e+04 | -6.72630218e+04 1.05574175e+05 -2.51863235e+04 14 1.51955288e+05 1.57817957e+05 6.78542723e+04 | 1.51955288e+05 1.57817957e+05 6.78542723e+04 15 -1.50149462e+05 -1.63774798e+05 -1.44501224e+04 | -1.50149462e+05 -1.63774798e+05 -1.44501224e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nd, PBC = TFT (Configuration in file "config-Nd-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 346882.2107270711 2^p V(r_1,...,r_N) = 346882.2107270678 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.29457592e+05 -8.32785994e+04 -7.85023564e+04 | -1.29457592e+05 -8.32785994e+04 -7.85023564e+04 1 9.42244996e+04 1.63282342e+05 -7.87125760e+04 | 9.42244996e+04 1.63282342e+05 -7.87125760e+04 2 8.18309552e+04 -1.20133796e+05 1.98493832e+05 | 8.18309552e+04 -1.20133796e+05 1.98493832e+05 3 -4.65978624e+04 4.01300533e+04 -4.12788998e+04 | -4.65978624e+04 4.01300533e+04 -4.12788998e+04 4 -1.29457592e+05 -8.32785994e+04 -7.85023564e+04 | -1.29457592e+05 -8.32785994e+04 -7.85023564e+04 5 9.42244996e+04 1.63282342e+05 -7.87125760e+04 | 9.42244996e+04 1.63282342e+05 -7.87125760e+04 6 8.18309552e+04 -1.20133796e+05 1.98493832e+05 | 8.18309552e+04 -1.20133796e+05 1.98493832e+05 7 -4.65978624e+04 4.01300533e+04 -4.12788998e+04 | -4.65978624e+04 4.01300533e+04 -4.12788998e+04 8 -1.29457592e+05 -8.32785994e+04 -7.85023564e+04 | -1.29457592e+05 -8.32785994e+04 -7.85023564e+04 9 9.42244996e+04 1.63282342e+05 -7.87125760e+04 | 9.42244996e+04 1.63282342e+05 -7.87125760e+04 10 8.18309552e+04 -1.20133796e+05 1.98493832e+05 | 8.18309552e+04 -1.20133796e+05 1.98493832e+05 11 -4.65978624e+04 4.01300533e+04 -4.12788998e+04 | -4.65978624e+04 4.01300533e+04 -4.12788998e+04 12 -1.29457592e+05 -8.32785994e+04 -7.85023564e+04 | -1.29457592e+05 -8.32785994e+04 -7.85023564e+04 13 9.42244996e+04 1.63282342e+05 -7.87125760e+04 | 9.42244996e+04 1.63282342e+05 -7.87125760e+04 14 8.18309552e+04 -1.20133796e+05 1.98493832e+05 | 8.18309552e+04 -1.20133796e+05 1.98493832e+05 15 -4.65978624e+04 4.01300533e+04 -4.12788998e+04 | -4.65978624e+04 4.01300533e+04 -4.12788998e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nd, PBC = TFF (Configuration in file "config-Nd-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 62178.7785629243 2^p V(r_1,...,r_N) = 62178.77856292419 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.90918800e+04 -5.29089499e+04 -2.64133080e+04 | 1.90918800e+04 -5.29089499e+04 -2.64133080e+04 1 -3.42302124e+04 5.20286428e+04 -3.68243500e+04 | -3.42302124e+04 5.20286428e+04 -3.68243500e+04 2 3.19155852e+04 -4.49371670e+04 4.06626565e+04 | 3.19155852e+04 -4.49371670e+04 4.06626565e+04 3 -1.67772528e+04 4.58174741e+04 2.25750014e+04 | -1.67772528e+04 4.58174741e+04 2.25750014e+04 4 1.90918800e+04 -5.29089499e+04 -2.64133080e+04 | 1.90918800e+04 -5.29089499e+04 -2.64133080e+04 5 -3.42302124e+04 5.20286428e+04 -3.68243500e+04 | -3.42302124e+04 5.20286428e+04 -3.68243500e+04 6 3.19155852e+04 -4.49371670e+04 4.06626565e+04 | 3.19155852e+04 -4.49371670e+04 4.06626565e+04 7 -1.67772528e+04 4.58174741e+04 2.25750014e+04 | -1.67772528e+04 4.58174741e+04 2.25750014e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nd, PBC = FTT (Configuration in file "config-Nd-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 402728.28299177403 2^p V(r_1,...,r_N) = 402728.28299177455 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.38767155e+05 -9.82946158e+04 -3.25539961e+04 | -1.38767155e+05 -9.82946158e+04 -3.25539961e+04 1 2.81306392e+05 1.03840969e+05 -2.02081600e+05 | 2.81306392e+05 1.03840969e+05 -2.02081600e+05 2 8.66357315e+04 -4.96008573e+04 3.72876058e+04 | 8.66357315e+04 -4.96008573e+04 3.72876058e+04 3 -2.29174969e+05 4.40545036e+04 1.97347990e+05 | -2.29174969e+05 4.40545036e+04 1.97347990e+05 4 -1.38767155e+05 -9.82946158e+04 -3.25539961e+04 | -1.38767155e+05 -9.82946158e+04 -3.25539961e+04 5 2.81306392e+05 1.03840969e+05 -2.02081600e+05 | 2.81306392e+05 1.03840969e+05 -2.02081600e+05 6 8.66357315e+04 -4.96008573e+04 3.72876058e+04 | 8.66357315e+04 -4.96008573e+04 3.72876058e+04 7 -2.29174969e+05 4.40545036e+04 1.97347990e+05 | -2.29174969e+05 4.40545036e+04 1.97347990e+05 8 -1.38767155e+05 -9.82946158e+04 -3.25539961e+04 | -1.38767155e+05 -9.82946158e+04 -3.25539961e+04 9 2.81306392e+05 1.03840969e+05 -2.02081600e+05 | 2.81306392e+05 1.03840969e+05 -2.02081600e+05 10 8.66357315e+04 -4.96008573e+04 3.72876058e+04 | 8.66357315e+04 -4.96008573e+04 3.72876058e+04 11 -2.29174969e+05 4.40545036e+04 1.97347990e+05 | -2.29174969e+05 4.40545036e+04 1.97347990e+05 12 -1.38767155e+05 -9.82946158e+04 -3.25539961e+04 | -1.38767155e+05 -9.82946158e+04 -3.25539961e+04 13 2.81306392e+05 1.03840969e+05 -2.02081600e+05 | 2.81306392e+05 1.03840969e+05 -2.02081600e+05 14 8.66357315e+04 -4.96008573e+04 3.72876058e+04 | 8.66357315e+04 -4.96008573e+04 3.72876058e+04 15 -2.29174969e+05 4.40545036e+04 1.97347990e+05 | -2.29174969e+05 4.40545036e+04 1.97347990e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nd, PBC = FTF (Configuration in file "config-Nd-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 118398.12115459825 2^p V(r_1,...,r_N) = 118398.12115459841 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.97180916e+04 4.56145332e+03 -2.43132975e+04 | -2.97180916e+04 4.56145332e+03 -2.43132975e+04 1 3.38335874e+04 -2.15226497e+05 -2.01171858e+05 | 3.38335874e+04 -2.15226497e+05 -2.01171858e+05 2 2.61044177e+04 2.24957219e+05 2.03319528e+05 | 2.61044177e+04 2.24957219e+05 2.03319528e+05 3 -3.02199135e+04 -1.42921753e+04 2.21656280e+04 | -3.02199135e+04 -1.42921753e+04 2.21656280e+04 4 -2.97180916e+04 4.56145332e+03 -2.43132975e+04 | -2.97180916e+04 4.56145332e+03 -2.43132975e+04 5 3.38335874e+04 -2.15226497e+05 -2.01171858e+05 | 3.38335874e+04 -2.15226497e+05 -2.01171858e+05 6 2.61044177e+04 2.24957219e+05 2.03319528e+05 | 2.61044177e+04 2.24957219e+05 2.03319528e+05 7 -3.02199135e+04 -1.42921753e+04 2.21656280e+04 | -3.02199135e+04 -1.42921753e+04 2.21656280e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nd, PBC = FFT (Configuration in file "config-Nd-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 127823.50620192448 2^p V(r_1,...,r_N) = 127823.50620192444 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.44637132e+04 -1.09572212e+05 -5.12615947e+04 | -6.44637132e+04 -1.09572212e+05 -5.12615947e+04 1 1.18028463e+05 9.37331055e+04 -9.72038157e+04 | 1.18028463e+05 9.37331055e+04 -9.72038157e+04 2 6.23104941e+04 -7.43074953e+04 3.20816739e+04 | 6.23104941e+04 -7.43074953e+04 3.20816739e+04 3 -1.15875244e+05 9.01466021e+04 1.16383737e+05 | -1.15875244e+05 9.01466021e+04 1.16383737e+05 4 -6.44637132e+04 -1.09572212e+05 -5.12615947e+04 | -6.44637132e+04 -1.09572212e+05 -5.12615947e+04 5 1.18028463e+05 9.37331055e+04 -9.72038157e+04 | 1.18028463e+05 9.37331055e+04 -9.72038157e+04 6 6.23104941e+04 -7.43074953e+04 3.20816739e+04 | 6.23104941e+04 -7.43074953e+04 3.20816739e+04 7 -1.15875244e+05 9.01466021e+04 1.16383737e+05 | -1.15875244e+05 9.01466021e+04 1.16383737e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ne, PBC = TTT (Configuration in file "config-Ne-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9326.615711258028 2^p V(r_1,...,r_N) = 9326.615711257831 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.71262370e+02 -1.73177864e+03 -2.85368045e+02 | -2.71262370e+02 -1.73177864e+03 -2.85368045e+02 1 1.26473740e+04 7.63479155e+02 -1.95084344e+04 | 1.26473740e+04 7.63479155e+02 -1.95084344e+04 2 3.88978363e+03 -1.82072552e+03 1.13965921e+04 | 3.88978363e+03 -1.82072552e+03 1.13965921e+04 3 -1.62658952e+04 2.78902500e+03 8.39721033e+03 | -1.62658952e+04 2.78902500e+03 8.39721033e+03 4 -2.71262370e+02 -1.73177864e+03 -2.85368045e+02 | -2.71262370e+02 -1.73177864e+03 -2.85368045e+02 5 1.26473740e+04 7.63479155e+02 -1.95084344e+04 | 1.26473740e+04 7.63479155e+02 -1.95084344e+04 6 3.88978363e+03 -1.82072552e+03 1.13965921e+04 | 3.88978363e+03 -1.82072552e+03 1.13965921e+04 7 -1.62658952e+04 2.78902500e+03 8.39721033e+03 | -1.62658952e+04 2.78902500e+03 8.39721033e+03 8 -2.71262370e+02 -1.73177864e+03 -2.85368045e+02 | -2.71262370e+02 -1.73177864e+03 -2.85368045e+02 9 1.26473740e+04 7.63479155e+02 -1.95084344e+04 | 1.26473740e+04 7.63479155e+02 -1.95084344e+04 10 3.88978363e+03 -1.82072552e+03 1.13965921e+04 | 3.88978363e+03 -1.82072552e+03 1.13965921e+04 11 -1.62658952e+04 2.78902500e+03 8.39721033e+03 | -1.62658952e+04 2.78902500e+03 8.39721033e+03 12 -2.71262370e+02 -1.73177864e+03 -2.85368045e+02 | -2.71262370e+02 -1.73177864e+03 -2.85368045e+02 13 1.26473740e+04 7.63479155e+02 -1.95084344e+04 | 1.26473740e+04 7.63479155e+02 -1.95084344e+04 14 3.88978363e+03 -1.82072552e+03 1.13965921e+04 | 3.88978363e+03 -1.82072552e+03 1.13965921e+04 15 -1.62658952e+04 2.78902500e+03 8.39721033e+03 | -1.62658952e+04 2.78902500e+03 8.39721033e+03 16 -2.71262370e+02 -1.73177864e+03 -2.85368045e+02 | -2.71262370e+02 -1.73177864e+03 -2.85368045e+02 17 1.26473740e+04 7.63479155e+02 -1.95084344e+04 | 1.26473740e+04 7.63479155e+02 -1.95084344e+04 18 3.88978363e+03 -1.82072552e+03 1.13965921e+04 | 3.88978363e+03 -1.82072552e+03 1.13965921e+04 19 -1.62658952e+04 2.78902500e+03 8.39721033e+03 | -1.62658952e+04 2.78902500e+03 8.39721033e+03 20 -2.71262370e+02 -1.73177864e+03 -2.85368045e+02 | -2.71262370e+02 -1.73177864e+03 -2.85368045e+02 21 1.26473740e+04 7.63479155e+02 -1.95084344e+04 | 1.26473740e+04 7.63479155e+02 -1.95084344e+04 22 3.88978363e+03 -1.82072552e+03 1.13965921e+04 | 3.88978363e+03 -1.82072552e+03 1.13965921e+04 23 -1.62658952e+04 2.78902500e+03 8.39721033e+03 | -1.62658952e+04 2.78902500e+03 8.39721033e+03 24 -2.71262370e+02 -1.73177864e+03 -2.85368045e+02 | -2.71262370e+02 -1.73177864e+03 -2.85368045e+02 25 1.26473740e+04 7.63479155e+02 -1.95084344e+04 | 1.26473740e+04 7.63479155e+02 -1.95084344e+04 26 3.88978363e+03 -1.82072552e+03 1.13965921e+04 | 3.88978363e+03 -1.82072552e+03 1.13965921e+04 27 -1.62658952e+04 2.78902500e+03 8.39721033e+03 | -1.62658952e+04 2.78902500e+03 8.39721033e+03 28 -2.71262370e+02 -1.73177864e+03 -2.85368045e+02 | -2.71262370e+02 -1.73177864e+03 -2.85368045e+02 29 1.26473740e+04 7.63479155e+02 -1.95084344e+04 | 1.26473740e+04 7.63479155e+02 -1.95084344e+04 30 3.88978363e+03 -1.82072552e+03 1.13965921e+04 | 3.88978363e+03 -1.82072552e+03 1.13965921e+04 31 -1.62658952e+04 2.78902500e+03 8.39721033e+03 | -1.62658952e+04 2.78902500e+03 8.39721033e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ne, PBC = TTF (Configuration in file "config-Ne-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1020.9979127607745 2^p V(r_1,...,r_N) = 1020.997912760773 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.45848686e+03 6.55124631e+02 -3.41772958e+03 | -3.45848686e+03 6.55124631e+02 -3.41772958e+03 1 4.77198180e+02 -8.41952179e+02 -9.19790227e+02 | 4.77198180e+02 -8.41952179e+02 -9.19790227e+02 2 3.01387099e+03 9.12013141e+01 4.27353216e+03 | 3.01387099e+03 9.12013141e+01 4.27353216e+03 3 -3.25823063e+01 9.56262340e+01 6.39876450e+01 | -3.25823063e+01 9.56262340e+01 6.39876450e+01 4 -3.45848686e+03 6.55124631e+02 -3.41772958e+03 | -3.45848686e+03 6.55124631e+02 -3.41772958e+03 5 4.77198180e+02 -8.41952179e+02 -9.19790227e+02 | 4.77198180e+02 -8.41952179e+02 -9.19790227e+02 6 3.01387099e+03 9.12013141e+01 4.27353216e+03 | 3.01387099e+03 9.12013141e+01 4.27353216e+03 7 -3.25823063e+01 9.56262340e+01 6.39876450e+01 | -3.25823063e+01 9.56262340e+01 6.39876450e+01 8 -3.45848686e+03 6.55124631e+02 -3.41772958e+03 | -3.45848686e+03 6.55124631e+02 -3.41772958e+03 9 4.77198180e+02 -8.41952179e+02 -9.19790227e+02 | 4.77198180e+02 -8.41952179e+02 -9.19790227e+02 10 3.01387099e+03 9.12013141e+01 4.27353216e+03 | 3.01387099e+03 9.12013141e+01 4.27353216e+03 11 -3.25823063e+01 9.56262340e+01 6.39876450e+01 | -3.25823063e+01 9.56262340e+01 6.39876450e+01 12 -3.45848686e+03 6.55124631e+02 -3.41772958e+03 | -3.45848686e+03 6.55124631e+02 -3.41772958e+03 13 4.77198180e+02 -8.41952179e+02 -9.19790227e+02 | 4.77198180e+02 -8.41952179e+02 -9.19790227e+02 14 3.01387099e+03 9.12013141e+01 4.27353216e+03 | 3.01387099e+03 9.12013141e+01 4.27353216e+03 15 -3.25823063e+01 9.56262340e+01 6.39876450e+01 | -3.25823063e+01 9.56262340e+01 6.39876450e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ne, PBC = TFT (Configuration in file "config-Ne-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 23592.09852005633 2^p V(r_1,...,r_N) = 23592.098520056283 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.57723117e+03 -5.55665569e+04 1.46564858e+05 | 6.57723117e+03 -5.55665569e+04 1.46564858e+05 1 2.36262607e+01 3.00744433e+01 1.87547453e+01 | 2.36262607e+01 3.00744433e+01 1.87547453e+01 2 -3.56218940e+04 1.88431164e+03 -4.27688270e+03 | -3.56218940e+04 1.88431164e+03 -4.27688270e+03 3 2.90210366e+04 5.36521709e+04 -1.42306730e+05 | 2.90210366e+04 5.36521709e+04 -1.42306730e+05 4 6.57723117e+03 -5.55665569e+04 1.46564858e+05 | 6.57723117e+03 -5.55665569e+04 1.46564858e+05 5 2.36262607e+01 3.00744433e+01 1.87547453e+01 | 2.36262607e+01 3.00744433e+01 1.87547453e+01 6 -3.56218940e+04 1.88431164e+03 -4.27688270e+03 | -3.56218940e+04 1.88431164e+03 -4.27688270e+03 7 2.90210366e+04 5.36521709e+04 -1.42306730e+05 | 2.90210366e+04 5.36521709e+04 -1.42306730e+05 8 6.57723117e+03 -5.55665569e+04 1.46564858e+05 | 6.57723117e+03 -5.55665569e+04 1.46564858e+05 9 2.36262607e+01 3.00744433e+01 1.87547453e+01 | 2.36262607e+01 3.00744433e+01 1.87547453e+01 10 -3.56218940e+04 1.88431164e+03 -4.27688270e+03 | -3.56218940e+04 1.88431164e+03 -4.27688270e+03 11 2.90210366e+04 5.36521709e+04 -1.42306730e+05 | 2.90210366e+04 5.36521709e+04 -1.42306730e+05 12 6.57723117e+03 -5.55665569e+04 1.46564858e+05 | 6.57723117e+03 -5.55665569e+04 1.46564858e+05 13 2.36262607e+01 3.00744433e+01 1.87547453e+01 | 2.36262607e+01 3.00744433e+01 1.87547453e+01 14 -3.56218940e+04 1.88431164e+03 -4.27688270e+03 | -3.56218940e+04 1.88431164e+03 -4.27688270e+03 15 2.90210366e+04 5.36521709e+04 -1.42306730e+05 | 2.90210366e+04 5.36521709e+04 -1.42306730e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ne, PBC = TFF (Configuration in file "config-Ne-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 495299041.0196531 2^p V(r_1,...,r_N) = 495299041.0196509 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.82500143e+10 2.65632641e+09 -8.89386954e+09 | -1.82500143e+10 2.65632641e+09 -8.89386954e+09 1 1.35623660e+03 1.41319690e+03 1.22860281e+01 | 1.35623660e+03 1.41319690e+03 1.22860281e+01 2 1.82500140e+10 -2.65632804e+09 8.89386930e+09 | 1.82500140e+10 -2.65632804e+09 8.89386930e+09 3 -1.12358159e+03 2.17504282e+02 2.28289044e+02 | -1.12358159e+03 2.17504282e+02 2.28289044e+02 4 -1.82500143e+10 2.65632641e+09 -8.89386954e+09 | -1.82500143e+10 2.65632641e+09 -8.89386954e+09 5 1.35623660e+03 1.41319690e+03 1.22860281e+01 | 1.35623660e+03 1.41319690e+03 1.22860281e+01 6 1.82500140e+10 -2.65632804e+09 8.89386930e+09 | 1.82500140e+10 -2.65632804e+09 8.89386930e+09 7 -1.12358159e+03 2.17504282e+02 2.28289044e+02 | -1.12358159e+03 2.17504282e+02 2.28289044e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ne, PBC = FTT (Configuration in file "config-Ne-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 65.94446750485731 2^p V(r_1,...,r_N) = 65.94446750485743 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.58094952e+01 -1.03981607e+02 -5.49086047e+01 | -6.58094952e+01 -1.03981607e+02 -5.49086047e+01 1 7.11388436e+01 1.18451061e+02 -4.43214957e+01 | 7.11388436e+01 1.18451061e+02 -4.43214957e+01 2 3.59495620e+01 -3.56787009e+01 3.35310966e+01 | 3.59495620e+01 -3.56787009e+01 3.35310966e+01 3 -4.12789104e+01 2.12092468e+01 6.56990038e+01 | -4.12789104e+01 2.12092468e+01 6.56990038e+01 4 -6.58094952e+01 -1.03981607e+02 -5.49086047e+01 | -6.58094952e+01 -1.03981607e+02 -5.49086047e+01 5 7.11388436e+01 1.18451061e+02 -4.43214957e+01 | 7.11388436e+01 1.18451061e+02 -4.43214957e+01 6 3.59495620e+01 -3.56787009e+01 3.35310966e+01 | 3.59495620e+01 -3.56787009e+01 3.35310966e+01 7 -4.12789104e+01 2.12092468e+01 6.56990038e+01 | -4.12789104e+01 2.12092468e+01 6.56990038e+01 8 -6.58094952e+01 -1.03981607e+02 -5.49086047e+01 | -6.58094952e+01 -1.03981607e+02 -5.49086047e+01 9 7.11388436e+01 1.18451061e+02 -4.43214957e+01 | 7.11388436e+01 1.18451061e+02 -4.43214957e+01 10 3.59495620e+01 -3.56787009e+01 3.35310966e+01 | 3.59495620e+01 -3.56787009e+01 3.35310966e+01 11 -4.12789104e+01 2.12092468e+01 6.56990038e+01 | -4.12789104e+01 2.12092468e+01 6.56990038e+01 12 -6.58094952e+01 -1.03981607e+02 -5.49086047e+01 | -6.58094952e+01 -1.03981607e+02 -5.49086047e+01 13 7.11388436e+01 1.18451061e+02 -4.43214957e+01 | 7.11388436e+01 1.18451061e+02 -4.43214957e+01 14 3.59495620e+01 -3.56787009e+01 3.35310966e+01 | 3.59495620e+01 -3.56787009e+01 3.35310966e+01 15 -4.12789104e+01 2.12092468e+01 6.56990038e+01 | -4.12789104e+01 2.12092468e+01 6.56990038e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ne, PBC = FTF (Configuration in file "config-Ne-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8298.948510247135 2^p V(r_1,...,r_N) = 8298.948510247123 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.55684306e+04 5.56641273e+04 -6.42283665e+04 | -4.55684306e+04 5.56641273e+04 -6.42283665e+04 1 1.34596711e+03 -7.51246065e+02 -1.41181567e+03 | 1.34596711e+03 -7.51246065e+02 -1.41181567e+03 2 2.93131449e+04 1.67264385e+04 1.24922711e+04 | 2.93131449e+04 1.67264385e+04 1.24922711e+04 3 1.49093186e+04 -7.16393197e+04 5.31479111e+04 | 1.49093186e+04 -7.16393197e+04 5.31479111e+04 4 -4.55684306e+04 5.56641273e+04 -6.42283665e+04 | -4.55684306e+04 5.56641273e+04 -6.42283665e+04 5 1.34596711e+03 -7.51246065e+02 -1.41181567e+03 | 1.34596711e+03 -7.51246065e+02 -1.41181567e+03 6 2.93131449e+04 1.67264385e+04 1.24922711e+04 | 2.93131449e+04 1.67264385e+04 1.24922711e+04 7 1.49093186e+04 -7.16393197e+04 5.31479111e+04 | 1.49093186e+04 -7.16393197e+04 5.31479111e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ne, PBC = FFT (Configuration in file "config-Ne-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 603.6098742436131 2^p V(r_1,...,r_N) = 603.609874243613 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.48539024e+03 -3.68151534e+03 -1.09996857e+03 | -5.48539024e+03 -3.68151534e+03 -1.09996857e+03 1 5.64664368e+03 2.93836596e+03 1.61159089e+03 | 5.64664368e+03 2.93836596e+03 1.61159089e+03 2 6.20399004e+01 -6.33584792e+01 -5.25402290e+01 | 6.20399004e+01 -6.33584792e+01 -5.25402290e+01 3 -2.23293344e+02 8.06507864e+02 -4.59082092e+02 | -2.23293344e+02 8.06507864e+02 -4.59082092e+02 4 -5.48539024e+03 -3.68151534e+03 -1.09996857e+03 | -5.48539024e+03 -3.68151534e+03 -1.09996857e+03 5 5.64664368e+03 2.93836596e+03 1.61159089e+03 | 5.64664368e+03 2.93836596e+03 1.61159089e+03 6 6.20399004e+01 -6.33584792e+01 -5.25402290e+01 | 6.20399004e+01 -6.33584792e+01 -5.25402290e+01 7 -2.23293344e+02 8.06507864e+02 -4.59082092e+02 | -2.23293344e+02 8.06507864e+02 -4.59082092e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nh, PBC = TTT (Configuration in file "config-Nh-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8997.739203295845 2^p V(r_1,...,r_N) = 8997.739203295998 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.71264199e+03 -7.68693106e+02 1.90403355e+03 | -1.71264199e+03 -7.68693106e+02 1.90403355e+03 1 7.46638658e+02 2.40626677e+03 2.64624598e+03 | 7.46638658e+02 2.40626677e+03 2.64624598e+03 2 2.42522604e+03 -2.90757222e+03 -4.08418044e+03 | 2.42522604e+03 -2.90757222e+03 -4.08418044e+03 3 -1.45922271e+03 1.26999856e+03 -4.66099093e+02 | -1.45922271e+03 1.26999856e+03 -4.66099093e+02 4 -1.71264199e+03 -7.68693106e+02 1.90403355e+03 | -1.71264199e+03 -7.68693106e+02 1.90403355e+03 5 7.46638658e+02 2.40626677e+03 2.64624598e+03 | 7.46638658e+02 2.40626677e+03 2.64624598e+03 6 2.42522604e+03 -2.90757222e+03 -4.08418044e+03 | 2.42522604e+03 -2.90757222e+03 -4.08418044e+03 7 -1.45922271e+03 1.26999856e+03 -4.66099093e+02 | -1.45922271e+03 1.26999856e+03 -4.66099093e+02 8 -1.71264199e+03 -7.68693106e+02 1.90403355e+03 | -1.71264199e+03 -7.68693106e+02 1.90403355e+03 9 7.46638658e+02 2.40626677e+03 2.64624598e+03 | 7.46638658e+02 2.40626677e+03 2.64624598e+03 10 2.42522604e+03 -2.90757222e+03 -4.08418044e+03 | 2.42522604e+03 -2.90757222e+03 -4.08418044e+03 11 -1.45922271e+03 1.26999856e+03 -4.66099093e+02 | -1.45922271e+03 1.26999856e+03 -4.66099093e+02 12 -1.71264199e+03 -7.68693106e+02 1.90403355e+03 | -1.71264199e+03 -7.68693106e+02 1.90403355e+03 13 7.46638658e+02 2.40626677e+03 2.64624598e+03 | 7.46638658e+02 2.40626677e+03 2.64624598e+03 14 2.42522604e+03 -2.90757222e+03 -4.08418044e+03 | 2.42522604e+03 -2.90757222e+03 -4.08418044e+03 15 -1.45922271e+03 1.26999856e+03 -4.66099093e+02 | -1.45922271e+03 1.26999856e+03 -4.66099093e+02 16 -1.71264199e+03 -7.68693106e+02 1.90403355e+03 | -1.71264199e+03 -7.68693106e+02 1.90403355e+03 17 7.46638658e+02 2.40626677e+03 2.64624598e+03 | 7.46638658e+02 2.40626677e+03 2.64624598e+03 18 2.42522604e+03 -2.90757222e+03 -4.08418044e+03 | 2.42522604e+03 -2.90757222e+03 -4.08418044e+03 19 -1.45922271e+03 1.26999856e+03 -4.66099093e+02 | -1.45922271e+03 1.26999856e+03 -4.66099093e+02 20 -1.71264199e+03 -7.68693106e+02 1.90403355e+03 | -1.71264199e+03 -7.68693106e+02 1.90403355e+03 21 7.46638658e+02 2.40626677e+03 2.64624598e+03 | 7.46638658e+02 2.40626677e+03 2.64624598e+03 22 2.42522604e+03 -2.90757222e+03 -4.08418044e+03 | 2.42522604e+03 -2.90757222e+03 -4.08418044e+03 23 -1.45922271e+03 1.26999856e+03 -4.66099093e+02 | -1.45922271e+03 1.26999856e+03 -4.66099093e+02 24 -1.71264199e+03 -7.68693106e+02 1.90403355e+03 | -1.71264199e+03 -7.68693106e+02 1.90403355e+03 25 7.46638658e+02 2.40626677e+03 2.64624598e+03 | 7.46638658e+02 2.40626677e+03 2.64624598e+03 26 2.42522604e+03 -2.90757222e+03 -4.08418044e+03 | 2.42522604e+03 -2.90757222e+03 -4.08418044e+03 27 -1.45922271e+03 1.26999856e+03 -4.66099093e+02 | -1.45922271e+03 1.26999856e+03 -4.66099093e+02 28 -1.71264199e+03 -7.68693106e+02 1.90403355e+03 | -1.71264199e+03 -7.68693106e+02 1.90403355e+03 29 7.46638658e+02 2.40626677e+03 2.64624598e+03 | 7.46638658e+02 2.40626677e+03 2.64624598e+03 30 2.42522604e+03 -2.90757222e+03 -4.08418044e+03 | 2.42522604e+03 -2.90757222e+03 -4.08418044e+03 31 -1.45922271e+03 1.26999856e+03 -4.66099093e+02 | -1.45922271e+03 1.26999856e+03 -4.66099093e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nh, PBC = TTF (Configuration in file "config-Nh-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4265.256202984135 2^p V(r_1,...,r_N) = 4265.25620298414 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.68003565e+02 1.63792695e+03 -1.64800070e+03 | -4.68003565e+02 1.63792695e+03 -1.64800070e+03 1 3.12480656e+03 -6.82330707e+02 -3.66186087e+03 | 3.12480656e+03 -6.82330707e+02 -3.66186087e+03 2 5.39958464e+01 -1.79168220e+02 6.47903753e+02 | 5.39958464e+01 -1.79168220e+02 6.47903753e+02 3 -2.71079884e+03 -7.76428023e+02 4.66195782e+03 | -2.71079884e+03 -7.76428023e+02 4.66195782e+03 4 -4.68003565e+02 1.63792695e+03 -1.64800070e+03 | -4.68003565e+02 1.63792695e+03 -1.64800070e+03 5 3.12480656e+03 -6.82330707e+02 -3.66186087e+03 | 3.12480656e+03 -6.82330707e+02 -3.66186087e+03 6 5.39958464e+01 -1.79168220e+02 6.47903753e+02 | 5.39958464e+01 -1.79168220e+02 6.47903753e+02 7 -2.71079884e+03 -7.76428023e+02 4.66195782e+03 | -2.71079884e+03 -7.76428023e+02 4.66195782e+03 8 -4.68003565e+02 1.63792695e+03 -1.64800070e+03 | -4.68003565e+02 1.63792695e+03 -1.64800070e+03 9 3.12480656e+03 -6.82330707e+02 -3.66186087e+03 | 3.12480656e+03 -6.82330707e+02 -3.66186087e+03 10 5.39958464e+01 -1.79168220e+02 6.47903753e+02 | 5.39958464e+01 -1.79168220e+02 6.47903753e+02 11 -2.71079884e+03 -7.76428023e+02 4.66195782e+03 | -2.71079884e+03 -7.76428023e+02 4.66195782e+03 12 -4.68003565e+02 1.63792695e+03 -1.64800070e+03 | -4.68003565e+02 1.63792695e+03 -1.64800070e+03 13 3.12480656e+03 -6.82330707e+02 -3.66186087e+03 | 3.12480656e+03 -6.82330707e+02 -3.66186087e+03 14 5.39958464e+01 -1.79168220e+02 6.47903753e+02 | 5.39958464e+01 -1.79168220e+02 6.47903753e+02 15 -2.71079884e+03 -7.76428023e+02 4.66195782e+03 | -2.71079884e+03 -7.76428023e+02 4.66195782e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nh, PBC = TFT (Configuration in file "config-Nh-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2603.974257275903 2^p V(r_1,...,r_N) = 2603.9742572759196 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.04133171e+03 -7.18935468e+02 -1.86781530e+03 | -2.04133171e+03 -7.18935468e+02 -1.86781530e+03 1 7.70669346e+02 9.36431648e+02 -8.01889081e+02 | 7.70669346e+02 9.36431648e+02 -8.01889081e+02 2 1.63609687e+03 -7.21740116e+02 2.37882430e+03 | 1.63609687e+03 -7.21740116e+02 2.37882430e+03 3 -3.65434502e+02 5.04243935e+02 2.90880082e+02 | -3.65434502e+02 5.04243935e+02 2.90880082e+02 4 -2.04133171e+03 -7.18935468e+02 -1.86781530e+03 | -2.04133171e+03 -7.18935468e+02 -1.86781530e+03 5 7.70669346e+02 9.36431648e+02 -8.01889081e+02 | 7.70669346e+02 9.36431648e+02 -8.01889081e+02 6 1.63609687e+03 -7.21740116e+02 2.37882430e+03 | 1.63609687e+03 -7.21740116e+02 2.37882430e+03 7 -3.65434502e+02 5.04243935e+02 2.90880082e+02 | -3.65434502e+02 5.04243935e+02 2.90880082e+02 8 -2.04133171e+03 -7.18935468e+02 -1.86781530e+03 | -2.04133171e+03 -7.18935468e+02 -1.86781530e+03 9 7.70669346e+02 9.36431648e+02 -8.01889081e+02 | 7.70669346e+02 9.36431648e+02 -8.01889081e+02 10 1.63609687e+03 -7.21740116e+02 2.37882430e+03 | 1.63609687e+03 -7.21740116e+02 2.37882430e+03 11 -3.65434502e+02 5.04243935e+02 2.90880082e+02 | -3.65434502e+02 5.04243935e+02 2.90880082e+02 12 -2.04133171e+03 -7.18935468e+02 -1.86781530e+03 | -2.04133171e+03 -7.18935468e+02 -1.86781530e+03 13 7.70669346e+02 9.36431648e+02 -8.01889081e+02 | 7.70669346e+02 9.36431648e+02 -8.01889081e+02 14 1.63609687e+03 -7.21740116e+02 2.37882430e+03 | 1.63609687e+03 -7.21740116e+02 2.37882430e+03 15 -3.65434502e+02 5.04243935e+02 2.90880082e+02 | -3.65434502e+02 5.04243935e+02 2.90880082e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nh, PBC = TFF (Configuration in file "config-Nh-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 430.1976872364561 2^p V(r_1,...,r_N) = 430.1976872364562 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.59192155e+02 -1.24166131e+02 -5.90380675e+02 | -4.59192155e+02 -1.24166131e+02 -5.90380675e+02 1 1.16488260e+02 1.98700658e+02 -2.56185988e+02 | 1.16488260e+02 1.98700658e+02 -2.56185988e+02 2 5.63733030e+02 -2.89374331e+02 5.73088708e+02 | 5.63733030e+02 -2.89374331e+02 5.73088708e+02 3 -2.21029135e+02 2.14839804e+02 2.73477954e+02 | -2.21029135e+02 2.14839804e+02 2.73477954e+02 4 -4.59192155e+02 -1.24166131e+02 -5.90380675e+02 | -4.59192155e+02 -1.24166131e+02 -5.90380675e+02 5 1.16488260e+02 1.98700658e+02 -2.56185988e+02 | 1.16488260e+02 1.98700658e+02 -2.56185988e+02 6 5.63733030e+02 -2.89374331e+02 5.73088708e+02 | 5.63733030e+02 -2.89374331e+02 5.73088708e+02 7 -2.21029135e+02 2.14839804e+02 2.73477954e+02 | -2.21029135e+02 2.14839804e+02 2.73477954e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nh, PBC = FTT (Configuration in file "config-Nh-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1610.006409196808 2^p V(r_1,...,r_N) = 1610.006409196815 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.04424533e+02 2.26070726e+02 -3.31576115e+02 | -2.04424533e+02 2.26070726e+02 -3.31576115e+02 1 3.03510502e+02 6.14884014e+02 6.16778530e+02 | 3.03510502e+02 6.14884014e+02 6.16778530e+02 2 7.11415034e+02 -1.37575193e+03 -4.52245906e+02 | 7.11415034e+02 -1.37575193e+03 -4.52245906e+02 3 -8.10501003e+02 5.34797189e+02 1.67043491e+02 | -8.10501003e+02 5.34797189e+02 1.67043491e+02 4 -2.04424533e+02 2.26070726e+02 -3.31576115e+02 | -2.04424533e+02 2.26070726e+02 -3.31576115e+02 5 3.03510502e+02 6.14884014e+02 6.16778530e+02 | 3.03510502e+02 6.14884014e+02 6.16778530e+02 6 7.11415034e+02 -1.37575193e+03 -4.52245906e+02 | 7.11415034e+02 -1.37575193e+03 -4.52245906e+02 7 -8.10501003e+02 5.34797189e+02 1.67043491e+02 | -8.10501003e+02 5.34797189e+02 1.67043491e+02 8 -2.04424533e+02 2.26070726e+02 -3.31576115e+02 | -2.04424533e+02 2.26070726e+02 -3.31576115e+02 9 3.03510502e+02 6.14884014e+02 6.16778530e+02 | 3.03510502e+02 6.14884014e+02 6.16778530e+02 10 7.11415034e+02 -1.37575193e+03 -4.52245906e+02 | 7.11415034e+02 -1.37575193e+03 -4.52245906e+02 11 -8.10501003e+02 5.34797189e+02 1.67043491e+02 | -8.10501003e+02 5.34797189e+02 1.67043491e+02 12 -2.04424533e+02 2.26070726e+02 -3.31576115e+02 | -2.04424533e+02 2.26070726e+02 -3.31576115e+02 13 3.03510502e+02 6.14884014e+02 6.16778530e+02 | 3.03510502e+02 6.14884014e+02 6.16778530e+02 14 7.11415034e+02 -1.37575193e+03 -4.52245906e+02 | 7.11415034e+02 -1.37575193e+03 -4.52245906e+02 15 -8.10501003e+02 5.34797189e+02 1.67043491e+02 | -8.10501003e+02 5.34797189e+02 1.67043491e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nh, PBC = FTF (Configuration in file "config-Nh-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 57.10084269699193 2^p V(r_1,...,r_N) = 57.100842696991904 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.52802010e+01 4.92574163e+01 -7.05537260e+01 | -3.52802010e+01 4.92574163e+01 -7.05537260e+01 1 3.11306048e+01 -1.69352092e+01 -5.25790404e+01 | 3.11306048e+01 -1.69352092e+01 -5.25790404e+01 2 6.78490091e+01 4.60744564e+01 4.92415580e+01 | 6.78490091e+01 4.60744564e+01 4.92415580e+01 3 -6.36994129e+01 -7.83966635e+01 7.38912084e+01 | -6.36994129e+01 -7.83966635e+01 7.38912084e+01 4 -3.52802010e+01 4.92574163e+01 -7.05537260e+01 | -3.52802010e+01 4.92574163e+01 -7.05537260e+01 5 3.11306048e+01 -1.69352092e+01 -5.25790404e+01 | 3.11306048e+01 -1.69352092e+01 -5.25790404e+01 6 6.78490091e+01 4.60744564e+01 4.92415580e+01 | 6.78490091e+01 4.60744564e+01 4.92415580e+01 7 -6.36994129e+01 -7.83966635e+01 7.38912084e+01 | -6.36994129e+01 -7.83966635e+01 7.38912084e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Nh, PBC = FFT (Configuration in file "config-Nh-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1130.396151371503 2^p V(r_1,...,r_N) = 1130.3961513715042 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.25233548e+02 -7.45912388e+02 -3.46511738e+02 | -3.25233548e+02 -7.45912388e+02 -3.46511738e+02 1 2.10388098e+03 7.92569430e+02 -2.16018113e+03 | 2.10388098e+03 7.92569430e+02 -2.16018113e+03 2 3.06361440e+02 -4.20990933e+02 4.16198655e+02 | 3.06361440e+02 -4.20990933e+02 4.16198655e+02 3 -2.08500888e+03 3.74333891e+02 2.09049421e+03 | -2.08500888e+03 3.74333891e+02 2.09049421e+03 4 -3.25233548e+02 -7.45912388e+02 -3.46511738e+02 | -3.25233548e+02 -7.45912388e+02 -3.46511738e+02 5 2.10388098e+03 7.92569430e+02 -2.16018113e+03 | 2.10388098e+03 7.92569430e+02 -2.16018113e+03 6 3.06361440e+02 -4.20990933e+02 4.16198655e+02 | 3.06361440e+02 -4.20990933e+02 4.16198655e+02 7 -2.08500888e+03 3.74333891e+02 2.09049421e+03 | -2.08500888e+03 3.74333891e+02 2.09049421e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9835.007808216866 2^p V(r_1,...,r_N) = 9835.00780821668 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.20913477e+03 6.21252928e+02 -4.82813492e+03 | 4.20913477e+03 6.21252928e+02 -4.82813492e+03 1 -5.01269149e+02 2.55740904e+02 -2.70631245e+02 | -5.01269149e+02 2.55740904e+02 -2.70631245e+02 2 -5.82458183e+03 1.63836543e+03 4.55903759e+03 | -5.82458183e+03 1.63836543e+03 4.55903759e+03 3 2.11671621e+03 -2.51535926e+03 5.39728582e+02 | 2.11671621e+03 -2.51535926e+03 5.39728582e+02 4 4.20913477e+03 6.21252928e+02 -4.82813492e+03 | 4.20913477e+03 6.21252928e+02 -4.82813492e+03 5 -5.01269149e+02 2.55740904e+02 -2.70631245e+02 | -5.01269149e+02 2.55740904e+02 -2.70631245e+02 6 -5.82458183e+03 1.63836543e+03 4.55903759e+03 | -5.82458183e+03 1.63836543e+03 4.55903759e+03 7 2.11671621e+03 -2.51535926e+03 5.39728582e+02 | 2.11671621e+03 -2.51535926e+03 5.39728582e+02 8 4.20913477e+03 6.21252928e+02 -4.82813492e+03 | 4.20913477e+03 6.21252928e+02 -4.82813492e+03 9 -5.01269149e+02 2.55740904e+02 -2.70631245e+02 | -5.01269149e+02 2.55740904e+02 -2.70631245e+02 10 -5.82458183e+03 1.63836543e+03 4.55903759e+03 | -5.82458183e+03 1.63836543e+03 4.55903759e+03 11 2.11671621e+03 -2.51535926e+03 5.39728582e+02 | 2.11671621e+03 -2.51535926e+03 5.39728582e+02 12 4.20913477e+03 6.21252928e+02 -4.82813492e+03 | 4.20913477e+03 6.21252928e+02 -4.82813492e+03 13 -5.01269149e+02 2.55740904e+02 -2.70631245e+02 | -5.01269149e+02 2.55740904e+02 -2.70631245e+02 14 -5.82458183e+03 1.63836543e+03 4.55903759e+03 | -5.82458183e+03 1.63836543e+03 4.55903759e+03 15 2.11671621e+03 -2.51535926e+03 5.39728582e+02 | 2.11671621e+03 -2.51535926e+03 5.39728582e+02 16 4.20913477e+03 6.21252928e+02 -4.82813492e+03 | 4.20913477e+03 6.21252928e+02 -4.82813492e+03 17 -5.01269149e+02 2.55740904e+02 -2.70631245e+02 | -5.01269149e+02 2.55740904e+02 -2.70631245e+02 18 -5.82458183e+03 1.63836543e+03 4.55903759e+03 | -5.82458183e+03 1.63836543e+03 4.55903759e+03 19 2.11671621e+03 -2.51535926e+03 5.39728582e+02 | 2.11671621e+03 -2.51535926e+03 5.39728582e+02 20 4.20913477e+03 6.21252928e+02 -4.82813492e+03 | 4.20913477e+03 6.21252928e+02 -4.82813492e+03 21 -5.01269149e+02 2.55740904e+02 -2.70631245e+02 | -5.01269149e+02 2.55740904e+02 -2.70631245e+02 22 -5.82458183e+03 1.63836543e+03 4.55903759e+03 | -5.82458183e+03 1.63836543e+03 4.55903759e+03 23 2.11671621e+03 -2.51535926e+03 5.39728582e+02 | 2.11671621e+03 -2.51535926e+03 5.39728582e+02 24 4.20913477e+03 6.21252928e+02 -4.82813492e+03 | 4.20913477e+03 6.21252928e+02 -4.82813492e+03 25 -5.01269149e+02 2.55740904e+02 -2.70631245e+02 | -5.01269149e+02 2.55740904e+02 -2.70631245e+02 26 -5.82458183e+03 1.63836543e+03 4.55903759e+03 | -5.82458183e+03 1.63836543e+03 4.55903759e+03 27 2.11671621e+03 -2.51535926e+03 5.39728582e+02 | 2.11671621e+03 -2.51535926e+03 5.39728582e+02 28 4.20913477e+03 6.21252928e+02 -4.82813492e+03 | 4.20913477e+03 6.21252928e+02 -4.82813492e+03 29 -5.01269149e+02 2.55740904e+02 -2.70631245e+02 | -5.01269149e+02 2.55740904e+02 -2.70631245e+02 30 -5.82458183e+03 1.63836543e+03 4.55903759e+03 | -5.82458183e+03 1.63836543e+03 4.55903759e+03 31 2.11671621e+03 -2.51535926e+03 5.39728582e+02 | 2.11671621e+03 -2.51535926e+03 5.39728582e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1236.9456320574125 2^p V(r_1,...,r_N) = 1236.94563205742 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.65077480e+02 -1.07611910e+03 -5.09969904e+02 | 7.65077480e+02 -1.07611910e+03 -5.09969904e+02 1 -7.19576125e+02 8.75702460e+02 -3.73215104e+02 | -7.19576125e+02 8.75702460e+02 -3.73215104e+02 2 -2.37978637e+02 -4.22214978e+02 3.82163831e+02 | -2.37978637e+02 -4.22214978e+02 3.82163831e+02 3 1.92477283e+02 6.22631617e+02 5.01021177e+02 | 1.92477283e+02 6.22631617e+02 5.01021177e+02 4 7.65077480e+02 -1.07611910e+03 -5.09969904e+02 | 7.65077480e+02 -1.07611910e+03 -5.09969904e+02 5 -7.19576125e+02 8.75702460e+02 -3.73215104e+02 | -7.19576125e+02 8.75702460e+02 -3.73215104e+02 6 -2.37978637e+02 -4.22214978e+02 3.82163831e+02 | -2.37978637e+02 -4.22214978e+02 3.82163831e+02 7 1.92477283e+02 6.22631617e+02 5.01021177e+02 | 1.92477283e+02 6.22631617e+02 5.01021177e+02 8 7.65077480e+02 -1.07611910e+03 -5.09969904e+02 | 7.65077480e+02 -1.07611910e+03 -5.09969904e+02 9 -7.19576125e+02 8.75702460e+02 -3.73215104e+02 | -7.19576125e+02 8.75702460e+02 -3.73215104e+02 10 -2.37978637e+02 -4.22214978e+02 3.82163831e+02 | -2.37978637e+02 -4.22214978e+02 3.82163831e+02 11 1.92477283e+02 6.22631617e+02 5.01021177e+02 | 1.92477283e+02 6.22631617e+02 5.01021177e+02 12 7.65077480e+02 -1.07611910e+03 -5.09969904e+02 | 7.65077480e+02 -1.07611910e+03 -5.09969904e+02 13 -7.19576125e+02 8.75702460e+02 -3.73215104e+02 | -7.19576125e+02 8.75702460e+02 -3.73215104e+02 14 -2.37978637e+02 -4.22214978e+02 3.82163831e+02 | -2.37978637e+02 -4.22214978e+02 3.82163831e+02 15 1.92477283e+02 6.22631617e+02 5.01021177e+02 | 1.92477283e+02 6.22631617e+02 5.01021177e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2544.445004206413 2^p V(r_1,...,r_N) = 2544.4450042064104 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.58576563e+02 -6.96563323e+02 5.80455211e+02 | -9.58576563e+02 -6.96563323e+02 5.80455211e+02 1 -6.04132956e+01 5.77311437e+02 -6.30926854e+02 | -6.04132956e+01 5.77311437e+02 -6.30926854e+02 2 1.61087735e+03 -1.19646322e+03 -5.97841829e+02 | 1.61087735e+03 -1.19646322e+03 -5.97841829e+02 3 -5.91887494e+02 1.31571511e+03 6.48313473e+02 | -5.91887494e+02 1.31571511e+03 6.48313473e+02 4 -9.58576563e+02 -6.96563323e+02 5.80455211e+02 | -9.58576563e+02 -6.96563323e+02 5.80455211e+02 5 -6.04132956e+01 5.77311437e+02 -6.30926854e+02 | -6.04132956e+01 5.77311437e+02 -6.30926854e+02 6 1.61087735e+03 -1.19646322e+03 -5.97841829e+02 | 1.61087735e+03 -1.19646322e+03 -5.97841829e+02 7 -5.91887494e+02 1.31571511e+03 6.48313473e+02 | -5.91887494e+02 1.31571511e+03 6.48313473e+02 8 -9.58576563e+02 -6.96563323e+02 5.80455211e+02 | -9.58576563e+02 -6.96563323e+02 5.80455211e+02 9 -6.04132956e+01 5.77311437e+02 -6.30926854e+02 | -6.04132956e+01 5.77311437e+02 -6.30926854e+02 10 1.61087735e+03 -1.19646322e+03 -5.97841829e+02 | 1.61087735e+03 -1.19646322e+03 -5.97841829e+02 11 -5.91887494e+02 1.31571511e+03 6.48313473e+02 | -5.91887494e+02 1.31571511e+03 6.48313473e+02 12 -9.58576563e+02 -6.96563323e+02 5.80455211e+02 | -9.58576563e+02 -6.96563323e+02 5.80455211e+02 13 -6.04132956e+01 5.77311437e+02 -6.30926854e+02 | -6.04132956e+01 5.77311437e+02 -6.30926854e+02 14 1.61087735e+03 -1.19646322e+03 -5.97841829e+02 | 1.61087735e+03 -1.19646322e+03 -5.97841829e+02 15 -5.91887494e+02 1.31571511e+03 6.48313473e+02 | -5.91887494e+02 1.31571511e+03 6.48313473e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 873.2434351851088 2^p V(r_1,...,r_N) = 873.2434351851083 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.39741721e+03 -1.69656194e+03 -1.21713432e+02 | -1.39741721e+03 -1.69656194e+03 -1.21713432e+02 1 1.34224356e+03 1.74248472e+03 -2.27687622e+02 | 1.34224356e+03 1.74248472e+03 -2.27687622e+02 2 -5.93757331e+02 -9.35324796e+02 1.30861518e+02 | -5.93757331e+02 -9.35324796e+02 1.30861518e+02 3 6.48930980e+02 8.89402015e+02 2.18539536e+02 | 6.48930980e+02 8.89402015e+02 2.18539536e+02 4 -1.39741721e+03 -1.69656194e+03 -1.21713432e+02 | -1.39741721e+03 -1.69656194e+03 -1.21713432e+02 5 1.34224356e+03 1.74248472e+03 -2.27687622e+02 | 1.34224356e+03 1.74248472e+03 -2.27687622e+02 6 -5.93757331e+02 -9.35324796e+02 1.30861518e+02 | -5.93757331e+02 -9.35324796e+02 1.30861518e+02 7 6.48930980e+02 8.89402015e+02 2.18539536e+02 | 6.48930980e+02 8.89402015e+02 2.18539536e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 759.8165913740062 2^p V(r_1,...,r_N) = 759.8165913740083 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.75847340e+01 -9.24830982e+02 9.14582990e+02 | -9.75847340e+01 -9.24830982e+02 9.14582990e+02 1 1.20417879e+02 -9.62097344e+01 -1.23633354e+02 | 1.20417879e+02 -9.62097344e+01 -1.23633354e+02 2 1.20489020e+02 1.70995995e+02 1.05193170e+02 | 1.20489020e+02 1.70995995e+02 1.05193170e+02 3 -1.43322165e+02 8.50044722e+02 -8.96142806e+02 | -1.43322165e+02 8.50044722e+02 -8.96142806e+02 4 -9.75847340e+01 -9.24830982e+02 9.14582990e+02 | -9.75847340e+01 -9.24830982e+02 9.14582990e+02 5 1.20417879e+02 -9.62097344e+01 -1.23633354e+02 | 1.20417879e+02 -9.62097344e+01 -1.23633354e+02 6 1.20489020e+02 1.70995995e+02 1.05193170e+02 | 1.20489020e+02 1.70995995e+02 1.05193170e+02 7 -1.43322165e+02 8.50044722e+02 -8.96142806e+02 | -1.43322165e+02 8.50044722e+02 -8.96142806e+02 8 -9.75847340e+01 -9.24830982e+02 9.14582990e+02 | -9.75847340e+01 -9.24830982e+02 9.14582990e+02 9 1.20417879e+02 -9.62097344e+01 -1.23633354e+02 | 1.20417879e+02 -9.62097344e+01 -1.23633354e+02 10 1.20489020e+02 1.70995995e+02 1.05193170e+02 | 1.20489020e+02 1.70995995e+02 1.05193170e+02 11 -1.43322165e+02 8.50044722e+02 -8.96142806e+02 | -1.43322165e+02 8.50044722e+02 -8.96142806e+02 12 -9.75847340e+01 -9.24830982e+02 9.14582990e+02 | -9.75847340e+01 -9.24830982e+02 9.14582990e+02 13 1.20417879e+02 -9.62097344e+01 -1.23633354e+02 | 1.20417879e+02 -9.62097344e+01 -1.23633354e+02 14 1.20489020e+02 1.70995995e+02 1.05193170e+02 | 1.20489020e+02 1.70995995e+02 1.05193170e+02 15 -1.43322165e+02 8.50044722e+02 -8.96142806e+02 | -1.43322165e+02 8.50044722e+02 -8.96142806e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1389.440122317516 2^p V(r_1,...,r_N) = 1389.4401223175169 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.72197138e+02 1.66773971e+03 -1.82895978e+03 | -5.72197138e+02 1.66773971e+03 -1.82895978e+03 1 1.57061430e+03 -3.67242811e+02 -1.88159116e+03 | 1.57061430e+03 -3.67242811e+02 -1.88159116e+03 2 3.03629907e+02 -4.38940905e+02 5.43445737e+02 | 3.03629907e+02 -4.38940905e+02 5.43445737e+02 3 -1.30204707e+03 -8.61555996e+02 3.16710521e+03 | -1.30204707e+03 -8.61555996e+02 3.16710521e+03 4 -5.72197138e+02 1.66773971e+03 -1.82895978e+03 | -5.72197138e+02 1.66773971e+03 -1.82895978e+03 5 1.57061430e+03 -3.67242811e+02 -1.88159116e+03 | 1.57061430e+03 -3.67242811e+02 -1.88159116e+03 6 3.03629907e+02 -4.38940905e+02 5.43445737e+02 | 3.03629907e+02 -4.38940905e+02 5.43445737e+02 7 -1.30204707e+03 -8.61555996e+02 3.16710521e+03 | -1.30204707e+03 -8.61555996e+02 3.16710521e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1959.5553885275542 2^p V(r_1,...,r_N) = 1959.555388527557 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.38404248e+02 -2.08776205e+03 3.32257269e+03 | -8.38404248e+02 -2.08776205e+03 3.32257269e+03 1 1.04914322e+03 9.18160387e+02 -7.89758723e+02 | 1.04914322e+03 9.18160387e+02 -7.89758723e+02 2 1.83888135e+03 -9.87363877e+02 -1.41270855e+03 | 1.83888135e+03 -9.87363877e+02 -1.41270855e+03 3 -2.04962032e+03 2.15696554e+03 -1.12010542e+03 | -2.04962032e+03 2.15696554e+03 -1.12010542e+03 4 -8.38404248e+02 -2.08776205e+03 3.32257269e+03 | -8.38404248e+02 -2.08776205e+03 3.32257269e+03 5 1.04914322e+03 9.18160387e+02 -7.89758723e+02 | 1.04914322e+03 9.18160387e+02 -7.89758723e+02 6 1.83888135e+03 -9.87363877e+02 -1.41270855e+03 | 1.83888135e+03 -9.87363877e+02 -1.41270855e+03 7 -2.04962032e+03 2.15696554e+03 -1.12010542e+03 | -2.04962032e+03 2.15696554e+03 -1.12010542e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = No, PBC = TTT (Configuration in file "config-No-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 99318.26863123038 2^p V(r_1,...,r_N) = 99318.26863123594 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.43788799e+04 -4.76322132e+04 -1.38981990e+04 | 5.43788799e+04 -4.76322132e+04 -1.38981990e+04 1 -4.47225991e+04 4.93985051e+04 -8.52555360e+03 | -4.47225991e+04 4.93985051e+04 -8.52555360e+03 2 -1.47534010e+04 -5.47773370e+03 1.77124790e+04 | -1.47534010e+04 -5.47773370e+03 1.77124790e+04 3 5.09712013e+03 3.71144183e+03 4.71127360e+03 | 5.09712013e+03 3.71144183e+03 4.71127360e+03 4 5.43788799e+04 -4.76322132e+04 -1.38981990e+04 | 5.43788799e+04 -4.76322132e+04 -1.38981990e+04 5 -4.47225991e+04 4.93985051e+04 -8.52555360e+03 | -4.47225991e+04 4.93985051e+04 -8.52555360e+03 6 -1.47534010e+04 -5.47773370e+03 1.77124790e+04 | -1.47534010e+04 -5.47773370e+03 1.77124790e+04 7 5.09712013e+03 3.71144183e+03 4.71127360e+03 | 5.09712013e+03 3.71144183e+03 4.71127360e+03 8 5.43788799e+04 -4.76322132e+04 -1.38981990e+04 | 5.43788799e+04 -4.76322132e+04 -1.38981990e+04 9 -4.47225991e+04 4.93985051e+04 -8.52555360e+03 | -4.47225991e+04 4.93985051e+04 -8.52555360e+03 10 -1.47534010e+04 -5.47773370e+03 1.77124790e+04 | -1.47534010e+04 -5.47773370e+03 1.77124790e+04 11 5.09712013e+03 3.71144183e+03 4.71127360e+03 | 5.09712013e+03 3.71144183e+03 4.71127360e+03 12 5.43788799e+04 -4.76322132e+04 -1.38981990e+04 | 5.43788799e+04 -4.76322132e+04 -1.38981990e+04 13 -4.47225991e+04 4.93985051e+04 -8.52555360e+03 | -4.47225991e+04 4.93985051e+04 -8.52555360e+03 14 -1.47534010e+04 -5.47773370e+03 1.77124790e+04 | -1.47534010e+04 -5.47773370e+03 1.77124790e+04 15 5.09712013e+03 3.71144183e+03 4.71127360e+03 | 5.09712013e+03 3.71144183e+03 4.71127360e+03 16 5.43788799e+04 -4.76322132e+04 -1.38981990e+04 | 5.43788799e+04 -4.76322132e+04 -1.38981990e+04 17 -4.47225991e+04 4.93985051e+04 -8.52555360e+03 | -4.47225991e+04 4.93985051e+04 -8.52555360e+03 18 -1.47534010e+04 -5.47773370e+03 1.77124790e+04 | -1.47534010e+04 -5.47773370e+03 1.77124790e+04 19 5.09712013e+03 3.71144183e+03 4.71127360e+03 | 5.09712013e+03 3.71144183e+03 4.71127360e+03 20 5.43788799e+04 -4.76322132e+04 -1.38981990e+04 | 5.43788799e+04 -4.76322132e+04 -1.38981990e+04 21 -4.47225991e+04 4.93985051e+04 -8.52555360e+03 | -4.47225991e+04 4.93985051e+04 -8.52555360e+03 22 -1.47534010e+04 -5.47773370e+03 1.77124790e+04 | -1.47534010e+04 -5.47773370e+03 1.77124790e+04 23 5.09712013e+03 3.71144183e+03 4.71127360e+03 | 5.09712013e+03 3.71144183e+03 4.71127360e+03 24 5.43788799e+04 -4.76322132e+04 -1.38981990e+04 | 5.43788799e+04 -4.76322132e+04 -1.38981990e+04 25 -4.47225991e+04 4.93985051e+04 -8.52555360e+03 | -4.47225991e+04 4.93985051e+04 -8.52555360e+03 26 -1.47534010e+04 -5.47773370e+03 1.77124790e+04 | -1.47534010e+04 -5.47773370e+03 1.77124790e+04 27 5.09712013e+03 3.71144183e+03 4.71127360e+03 | 5.09712013e+03 3.71144183e+03 4.71127360e+03 28 5.43788799e+04 -4.76322132e+04 -1.38981990e+04 | 5.43788799e+04 -4.76322132e+04 -1.38981990e+04 29 -4.47225991e+04 4.93985051e+04 -8.52555360e+03 | -4.47225991e+04 4.93985051e+04 -8.52555360e+03 30 -1.47534010e+04 -5.47773370e+03 1.77124790e+04 | -1.47534010e+04 -5.47773370e+03 1.77124790e+04 31 5.09712013e+03 3.71144183e+03 4.71127360e+03 | 5.09712013e+03 3.71144183e+03 4.71127360e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = No, PBC = TTF (Configuration in file "config-No-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3610.4893359648377 2^p V(r_1,...,r_N) = 3610.4893359648563 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.26570714e+02 -2.70078798e+02 -5.46646956e+02 | 2.26570714e+02 -2.70078798e+02 -5.46646956e+02 1 -3.45512387e+02 3.34516458e+02 -5.01706010e+02 | -3.45512387e+02 3.34516458e+02 -5.01706010e+02 2 1.77335858e+03 1.23691323e+03 5.41447272e+02 | 1.77335858e+03 1.23691323e+03 5.41447272e+02 3 -1.65441690e+03 -1.30135089e+03 5.06905694e+02 | -1.65441690e+03 -1.30135089e+03 5.06905694e+02 4 2.26570714e+02 -2.70078798e+02 -5.46646956e+02 | 2.26570714e+02 -2.70078798e+02 -5.46646956e+02 5 -3.45512387e+02 3.34516458e+02 -5.01706010e+02 | -3.45512387e+02 3.34516458e+02 -5.01706010e+02 6 1.77335858e+03 1.23691323e+03 5.41447272e+02 | 1.77335858e+03 1.23691323e+03 5.41447272e+02 7 -1.65441690e+03 -1.30135089e+03 5.06905694e+02 | -1.65441690e+03 -1.30135089e+03 5.06905694e+02 8 2.26570714e+02 -2.70078798e+02 -5.46646956e+02 | 2.26570714e+02 -2.70078798e+02 -5.46646956e+02 9 -3.45512387e+02 3.34516458e+02 -5.01706010e+02 | -3.45512387e+02 3.34516458e+02 -5.01706010e+02 10 1.77335858e+03 1.23691323e+03 5.41447272e+02 | 1.77335858e+03 1.23691323e+03 5.41447272e+02 11 -1.65441690e+03 -1.30135089e+03 5.06905694e+02 | -1.65441690e+03 -1.30135089e+03 5.06905694e+02 12 2.26570714e+02 -2.70078798e+02 -5.46646956e+02 | 2.26570714e+02 -2.70078798e+02 -5.46646956e+02 13 -3.45512387e+02 3.34516458e+02 -5.01706010e+02 | -3.45512387e+02 3.34516458e+02 -5.01706010e+02 14 1.77335858e+03 1.23691323e+03 5.41447272e+02 | 1.77335858e+03 1.23691323e+03 5.41447272e+02 15 -1.65441690e+03 -1.30135089e+03 5.06905694e+02 | -1.65441690e+03 -1.30135089e+03 5.06905694e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = No, PBC = TFT (Configuration in file "config-No-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16300.871148736844 2^p V(r_1,...,r_N) = 16300.871148736907 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.64010969e+02 -1.34709421e+03 4.04826089e+02 | 5.64010969e+02 -1.34709421e+03 4.04826089e+02 1 -7.06795989e+03 8.94982454e+03 1.67868388e+04 | -7.06795989e+03 8.94982454e+03 1.67868388e+04 2 -2.26246837e+03 -1.04172229e+04 -9.45922405e+03 | -2.26246837e+03 -1.04172229e+04 -9.45922405e+03 3 8.76641729e+03 2.81449261e+03 -7.73244084e+03 | 8.76641729e+03 2.81449261e+03 -7.73244084e+03 4 5.64010969e+02 -1.34709421e+03 4.04826089e+02 | 5.64010969e+02 -1.34709421e+03 4.04826089e+02 5 -7.06795989e+03 8.94982454e+03 1.67868388e+04 | -7.06795989e+03 8.94982454e+03 1.67868388e+04 6 -2.26246837e+03 -1.04172229e+04 -9.45922405e+03 | -2.26246837e+03 -1.04172229e+04 -9.45922405e+03 7 8.76641729e+03 2.81449261e+03 -7.73244084e+03 | 8.76641729e+03 2.81449261e+03 -7.73244084e+03 8 5.64010969e+02 -1.34709421e+03 4.04826089e+02 | 5.64010969e+02 -1.34709421e+03 4.04826089e+02 9 -7.06795989e+03 8.94982454e+03 1.67868388e+04 | -7.06795989e+03 8.94982454e+03 1.67868388e+04 10 -2.26246837e+03 -1.04172229e+04 -9.45922405e+03 | -2.26246837e+03 -1.04172229e+04 -9.45922405e+03 11 8.76641729e+03 2.81449261e+03 -7.73244084e+03 | 8.76641729e+03 2.81449261e+03 -7.73244084e+03 12 5.64010969e+02 -1.34709421e+03 4.04826089e+02 | 5.64010969e+02 -1.34709421e+03 4.04826089e+02 13 -7.06795989e+03 8.94982454e+03 1.67868388e+04 | -7.06795989e+03 8.94982454e+03 1.67868388e+04 14 -2.26246837e+03 -1.04172229e+04 -9.45922405e+03 | -2.26246837e+03 -1.04172229e+04 -9.45922405e+03 15 8.76641729e+03 2.81449261e+03 -7.73244084e+03 | 8.76641729e+03 2.81449261e+03 -7.73244084e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = No, PBC = TFF (Configuration in file "config-No-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 829.4268209794267 2^p V(r_1,...,r_N) = 829.4268209794272 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.21454696e+01 -4.77814672e+02 -5.16011720e+02 | 1.21454696e+01 -4.77814672e+02 -5.16011720e+02 1 4.15478715e+02 4.44425987e+02 -5.42577686e+02 | 4.15478715e+02 4.44425987e+02 -5.42577686e+02 2 -4.30662139e+02 -5.14017300e+02 5.68374153e+02 | -4.30662139e+02 -5.14017300e+02 5.68374153e+02 3 3.03795397e+00 5.47405985e+02 4.90215254e+02 | 3.03795397e+00 5.47405985e+02 4.90215254e+02 4 1.21454696e+01 -4.77814672e+02 -5.16011720e+02 | 1.21454696e+01 -4.77814672e+02 -5.16011720e+02 5 4.15478715e+02 4.44425987e+02 -5.42577686e+02 | 4.15478715e+02 4.44425987e+02 -5.42577686e+02 6 -4.30662139e+02 -5.14017300e+02 5.68374153e+02 | -4.30662139e+02 -5.14017300e+02 5.68374153e+02 7 3.03795397e+00 5.47405985e+02 4.90215254e+02 | 3.03795397e+00 5.47405985e+02 4.90215254e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = No, PBC = FTT (Configuration in file "config-No-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8809.907300070825 2^p V(r_1,...,r_N) = 8809.907300070845 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.41036784e+03 -2.49578021e+03 -1.61293673e+03 | -2.41036784e+03 -2.49578021e+03 -1.61293673e+03 1 9.89701822e+02 8.37369416e+02 8.21647811e+02 | 9.89701822e+02 8.37369416e+02 8.21647811e+02 2 4.84741903e+03 -3.30614843e+03 -7.35674444e+02 | 4.84741903e+03 -3.30614843e+03 -7.35674444e+02 3 -3.42675302e+03 4.96455923e+03 1.52696336e+03 | -3.42675302e+03 4.96455923e+03 1.52696336e+03 4 -2.41036784e+03 -2.49578021e+03 -1.61293673e+03 | -2.41036784e+03 -2.49578021e+03 -1.61293673e+03 5 9.89701822e+02 8.37369416e+02 8.21647811e+02 | 9.89701822e+02 8.37369416e+02 8.21647811e+02 6 4.84741903e+03 -3.30614843e+03 -7.35674444e+02 | 4.84741903e+03 -3.30614843e+03 -7.35674444e+02 7 -3.42675302e+03 4.96455923e+03 1.52696336e+03 | -3.42675302e+03 4.96455923e+03 1.52696336e+03 8 -2.41036784e+03 -2.49578021e+03 -1.61293673e+03 | -2.41036784e+03 -2.49578021e+03 -1.61293673e+03 9 9.89701822e+02 8.37369416e+02 8.21647811e+02 | 9.89701822e+02 8.37369416e+02 8.21647811e+02 10 4.84741903e+03 -3.30614843e+03 -7.35674444e+02 | 4.84741903e+03 -3.30614843e+03 -7.35674444e+02 11 -3.42675302e+03 4.96455923e+03 1.52696336e+03 | -3.42675302e+03 4.96455923e+03 1.52696336e+03 12 -2.41036784e+03 -2.49578021e+03 -1.61293673e+03 | -2.41036784e+03 -2.49578021e+03 -1.61293673e+03 13 9.89701822e+02 8.37369416e+02 8.21647811e+02 | 9.89701822e+02 8.37369416e+02 8.21647811e+02 14 4.84741903e+03 -3.30614843e+03 -7.35674444e+02 | 4.84741903e+03 -3.30614843e+03 -7.35674444e+02 15 -3.42675302e+03 4.96455923e+03 1.52696336e+03 | -3.42675302e+03 4.96455923e+03 1.52696336e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = No, PBC = FTF (Configuration in file "config-No-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1673.1243303618758 2^p V(r_1,...,r_N) = 1673.124330361876 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.02609538e+02 1.63545443e+03 -2.14591013e+03 | -7.02609538e+02 1.63545443e+03 -2.14591013e+03 1 7.85630013e+02 -1.73539221e+02 -6.44098814e+02 | 7.85630013e+02 -1.73539221e+02 -6.44098814e+02 2 8.16604792e+02 7.17211297e+01 8.11062222e+02 | 8.16604792e+02 7.17211297e+01 8.11062222e+02 3 -8.99625267e+02 -1.53363634e+03 1.97894672e+03 | -8.99625267e+02 -1.53363634e+03 1.97894672e+03 4 -7.02609538e+02 1.63545443e+03 -2.14591013e+03 | -7.02609538e+02 1.63545443e+03 -2.14591013e+03 5 7.85630013e+02 -1.73539221e+02 -6.44098814e+02 | 7.85630013e+02 -1.73539221e+02 -6.44098814e+02 6 8.16604792e+02 7.17211297e+01 8.11062222e+02 | 8.16604792e+02 7.17211297e+01 8.11062222e+02 7 -8.99625267e+02 -1.53363634e+03 1.97894672e+03 | -8.99625267e+02 -1.53363634e+03 1.97894672e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = No, PBC = FFT (Configuration in file "config-No-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5587.183825763832 2^p V(r_1,...,r_N) = 5587.183825763839 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.43006611e+03 -1.09932611e+03 -7.31372548e+03 | -9.43006611e+03 -1.09932611e+03 -7.31372548e+03 1 3.33583791e+03 1.70353178e+03 2.19963179e+03 | 3.33583791e+03 1.70353178e+03 2.19963179e+03 2 9.60318770e+03 -2.03985861e+03 6.87875710e+03 | 9.60318770e+03 -2.03985861e+03 6.87875710e+03 3 -3.50895949e+03 1.43565294e+03 -1.76466341e+03 | -3.50895949e+03 1.43565294e+03 -1.76466341e+03 4 -9.43006611e+03 -1.09932611e+03 -7.31372548e+03 | -9.43006611e+03 -1.09932611e+03 -7.31372548e+03 5 3.33583791e+03 1.70353178e+03 2.19963179e+03 | 3.33583791e+03 1.70353178e+03 2.19963179e+03 6 9.60318770e+03 -2.03985861e+03 6.87875710e+03 | 9.60318770e+03 -2.03985861e+03 6.87875710e+03 7 -3.50895949e+03 1.43565294e+03 -1.76466341e+03 | -3.50895949e+03 1.43565294e+03 -1.76466341e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Np, PBC = TTT (Configuration in file "config-Np-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1348909.8526883058 2^p V(r_1,...,r_N) = 1348909.8526883433 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.19221320e+04 1.49553532e+05 -1.36592889e+05 | 7.19221320e+04 1.49553532e+05 -1.36592889e+05 1 -2.28218584e+05 6.79510544e+04 -2.27657164e+05 | -2.28218584e+05 6.79510544e+04 -2.27657164e+05 2 -1.32526147e+05 -2.21363886e+05 7.76996683e+04 | -1.32526147e+05 -2.21363886e+05 7.76996683e+04 3 2.88822599e+05 3.85929919e+03 2.86550384e+05 | 2.88822599e+05 3.85929919e+03 2.86550384e+05 4 7.19221320e+04 1.49553532e+05 -1.36592889e+05 | 7.19221320e+04 1.49553532e+05 -1.36592889e+05 5 -2.28218584e+05 6.79510544e+04 -2.27657164e+05 | -2.28218584e+05 6.79510544e+04 -2.27657164e+05 6 -1.32526147e+05 -2.21363886e+05 7.76996683e+04 | -1.32526147e+05 -2.21363886e+05 7.76996683e+04 7 2.88822599e+05 3.85929919e+03 2.86550384e+05 | 2.88822599e+05 3.85929919e+03 2.86550384e+05 8 7.19221320e+04 1.49553532e+05 -1.36592889e+05 | 7.19221320e+04 1.49553532e+05 -1.36592889e+05 9 -2.28218584e+05 6.79510544e+04 -2.27657164e+05 | -2.28218584e+05 6.79510544e+04 -2.27657164e+05 10 -1.32526147e+05 -2.21363886e+05 7.76996683e+04 | -1.32526147e+05 -2.21363886e+05 7.76996683e+04 11 2.88822599e+05 3.85929919e+03 2.86550384e+05 | 2.88822599e+05 3.85929919e+03 2.86550384e+05 12 7.19221320e+04 1.49553532e+05 -1.36592889e+05 | 7.19221320e+04 1.49553532e+05 -1.36592889e+05 13 -2.28218584e+05 6.79510544e+04 -2.27657164e+05 | -2.28218584e+05 6.79510544e+04 -2.27657164e+05 14 -1.32526147e+05 -2.21363886e+05 7.76996683e+04 | -1.32526147e+05 -2.21363886e+05 7.76996683e+04 15 2.88822599e+05 3.85929919e+03 2.86550384e+05 | 2.88822599e+05 3.85929919e+03 2.86550384e+05 16 7.19221320e+04 1.49553532e+05 -1.36592889e+05 | 7.19221320e+04 1.49553532e+05 -1.36592889e+05 17 -2.28218584e+05 6.79510544e+04 -2.27657164e+05 | -2.28218584e+05 6.79510544e+04 -2.27657164e+05 18 -1.32526147e+05 -2.21363886e+05 7.76996683e+04 | -1.32526147e+05 -2.21363886e+05 7.76996683e+04 19 2.88822599e+05 3.85929919e+03 2.86550384e+05 | 2.88822599e+05 3.85929919e+03 2.86550384e+05 20 7.19221320e+04 1.49553532e+05 -1.36592889e+05 | 7.19221320e+04 1.49553532e+05 -1.36592889e+05 21 -2.28218584e+05 6.79510544e+04 -2.27657164e+05 | -2.28218584e+05 6.79510544e+04 -2.27657164e+05 22 -1.32526147e+05 -2.21363886e+05 7.76996683e+04 | -1.32526147e+05 -2.21363886e+05 7.76996683e+04 23 2.88822599e+05 3.85929919e+03 2.86550384e+05 | 2.88822599e+05 3.85929919e+03 2.86550384e+05 24 7.19221320e+04 1.49553532e+05 -1.36592889e+05 | 7.19221320e+04 1.49553532e+05 -1.36592889e+05 25 -2.28218584e+05 6.79510544e+04 -2.27657164e+05 | -2.28218584e+05 6.79510544e+04 -2.27657164e+05 26 -1.32526147e+05 -2.21363886e+05 7.76996683e+04 | -1.32526147e+05 -2.21363886e+05 7.76996683e+04 27 2.88822599e+05 3.85929919e+03 2.86550384e+05 | 2.88822599e+05 3.85929919e+03 2.86550384e+05 28 7.19221320e+04 1.49553532e+05 -1.36592889e+05 | 7.19221320e+04 1.49553532e+05 -1.36592889e+05 29 -2.28218584e+05 6.79510544e+04 -2.27657164e+05 | -2.28218584e+05 6.79510544e+04 -2.27657164e+05 30 -1.32526147e+05 -2.21363886e+05 7.76996683e+04 | -1.32526147e+05 -2.21363886e+05 7.76996683e+04 31 2.88822599e+05 3.85929919e+03 2.86550384e+05 | 2.88822599e+05 3.85929919e+03 2.86550384e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Np, PBC = TTF (Configuration in file "config-Np-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1847152.6236966187 2^p V(r_1,...,r_N) = 1847152.6236966276 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.85683505e+05 -3.48821218e+05 -4.56785155e+05 | -6.85683505e+05 -3.48821218e+05 -4.56785155e+05 1 7.20874949e+05 3.59170442e+05 -2.35556569e+05 | 7.20874949e+05 3.59170442e+05 -2.35556569e+05 2 1.41862435e+06 1.09913577e+06 3.94346200e+05 | 1.41862435e+06 1.09913577e+06 3.94346200e+05 3 -1.45381579e+06 -1.10948499e+06 2.97995524e+05 | -1.45381579e+06 -1.10948499e+06 2.97995524e+05 4 -6.85683505e+05 -3.48821218e+05 -4.56785155e+05 | -6.85683505e+05 -3.48821218e+05 -4.56785155e+05 5 7.20874949e+05 3.59170442e+05 -2.35556569e+05 | 7.20874949e+05 3.59170442e+05 -2.35556569e+05 6 1.41862435e+06 1.09913577e+06 3.94346200e+05 | 1.41862435e+06 1.09913577e+06 3.94346200e+05 7 -1.45381579e+06 -1.10948499e+06 2.97995524e+05 | -1.45381579e+06 -1.10948499e+06 2.97995524e+05 8 -6.85683505e+05 -3.48821218e+05 -4.56785155e+05 | -6.85683505e+05 -3.48821218e+05 -4.56785155e+05 9 7.20874949e+05 3.59170442e+05 -2.35556569e+05 | 7.20874949e+05 3.59170442e+05 -2.35556569e+05 10 1.41862435e+06 1.09913577e+06 3.94346200e+05 | 1.41862435e+06 1.09913577e+06 3.94346200e+05 11 -1.45381579e+06 -1.10948499e+06 2.97995524e+05 | -1.45381579e+06 -1.10948499e+06 2.97995524e+05 12 -6.85683505e+05 -3.48821218e+05 -4.56785155e+05 | -6.85683505e+05 -3.48821218e+05 -4.56785155e+05 13 7.20874949e+05 3.59170442e+05 -2.35556569e+05 | 7.20874949e+05 3.59170442e+05 -2.35556569e+05 14 1.41862435e+06 1.09913577e+06 3.94346200e+05 | 1.41862435e+06 1.09913577e+06 3.94346200e+05 15 -1.45381579e+06 -1.10948499e+06 2.97995524e+05 | -1.45381579e+06 -1.10948499e+06 2.97995524e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Np, PBC = TFT (Configuration in file "config-Np-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 559983.4725680866 2^p V(r_1,...,r_N) = 559983.472568085 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.67663385e+05 -1.76844348e+05 -1.94849961e+05 | 1.67663385e+05 -1.76844348e+05 -1.94849961e+05 1 -1.39136590e+05 2.41725613e+05 -2.30490836e+05 | -1.39136590e+05 2.41725613e+05 -2.30490836e+05 2 -1.22132532e+05 -1.85981438e+05 2.58796046e+05 | -1.22132532e+05 -1.85981438e+05 2.58796046e+05 3 9.36057368e+04 1.21100173e+05 1.66544751e+05 | 9.36057368e+04 1.21100173e+05 1.66544751e+05 4 1.67663385e+05 -1.76844348e+05 -1.94849961e+05 | 1.67663385e+05 -1.76844348e+05 -1.94849961e+05 5 -1.39136590e+05 2.41725613e+05 -2.30490836e+05 | -1.39136590e+05 2.41725613e+05 -2.30490836e+05 6 -1.22132532e+05 -1.85981438e+05 2.58796046e+05 | -1.22132532e+05 -1.85981438e+05 2.58796046e+05 7 9.36057368e+04 1.21100173e+05 1.66544751e+05 | 9.36057368e+04 1.21100173e+05 1.66544751e+05 8 1.67663385e+05 -1.76844348e+05 -1.94849961e+05 | 1.67663385e+05 -1.76844348e+05 -1.94849961e+05 9 -1.39136590e+05 2.41725613e+05 -2.30490836e+05 | -1.39136590e+05 2.41725613e+05 -2.30490836e+05 10 -1.22132532e+05 -1.85981438e+05 2.58796046e+05 | -1.22132532e+05 -1.85981438e+05 2.58796046e+05 11 9.36057368e+04 1.21100173e+05 1.66544751e+05 | 9.36057368e+04 1.21100173e+05 1.66544751e+05 12 1.67663385e+05 -1.76844348e+05 -1.94849961e+05 | 1.67663385e+05 -1.76844348e+05 -1.94849961e+05 13 -1.39136590e+05 2.41725613e+05 -2.30490836e+05 | -1.39136590e+05 2.41725613e+05 -2.30490836e+05 14 -1.22132532e+05 -1.85981438e+05 2.58796046e+05 | -1.22132532e+05 -1.85981438e+05 2.58796046e+05 15 9.36057368e+04 1.21100173e+05 1.66544751e+05 | 9.36057368e+04 1.21100173e+05 1.66544751e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Np, PBC = TFF (Configuration in file "config-Np-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 258701.58919675832 2^p V(r_1,...,r_N) = 258701.58919675834 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.90060642e+04 -1.03655972e+05 -1.84573837e+05 | 4.90060642e+04 -1.03655972e+05 -1.84573837e+05 1 -1.49034554e+05 1.71403755e+05 -2.92623290e+05 | -1.49034554e+05 1.71403755e+05 -2.92623290e+05 2 -4.08098412e+04 -1.43351334e+05 2.81187136e+05 | -4.08098412e+04 -1.43351334e+05 2.81187136e+05 3 1.40838331e+05 7.56035504e+04 1.96009990e+05 | 1.40838331e+05 7.56035504e+04 1.96009990e+05 4 4.90060642e+04 -1.03655972e+05 -1.84573837e+05 | 4.90060642e+04 -1.03655972e+05 -1.84573837e+05 5 -1.49034554e+05 1.71403755e+05 -2.92623290e+05 | -1.49034554e+05 1.71403755e+05 -2.92623290e+05 6 -4.08098412e+04 -1.43351334e+05 2.81187136e+05 | -4.08098412e+04 -1.43351334e+05 2.81187136e+05 7 1.40838331e+05 7.56035504e+04 1.96009990e+05 | 1.40838331e+05 7.56035504e+04 1.96009990e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Np, PBC = FTT (Configuration in file "config-Np-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1553033.8112525751 2^p V(r_1,...,r_N) = 1553033.8112525768 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.03506212e+05 -1.09198737e+06 -1.11549272e+06 | -4.03506212e+05 -1.09198737e+06 -1.11549272e+06 1 4.26098421e+05 2.03271219e+05 -2.88667333e+05 | 4.26098421e+05 2.03271219e+05 -2.88667333e+05 2 4.90291126e+05 -4.40743458e+05 2.01153874e+05 | 4.90291126e+05 -4.40743458e+05 2.01153874e+05 3 -5.12883335e+05 1.32945961e+06 1.20300618e+06 | -5.12883335e+05 1.32945961e+06 1.20300618e+06 4 -4.03506212e+05 -1.09198737e+06 -1.11549272e+06 | -4.03506212e+05 -1.09198737e+06 -1.11549272e+06 5 4.26098421e+05 2.03271219e+05 -2.88667333e+05 | 4.26098421e+05 2.03271219e+05 -2.88667333e+05 6 4.90291126e+05 -4.40743458e+05 2.01153874e+05 | 4.90291126e+05 -4.40743458e+05 2.01153874e+05 7 -5.12883335e+05 1.32945961e+06 1.20300618e+06 | -5.12883335e+05 1.32945961e+06 1.20300618e+06 8 -4.03506212e+05 -1.09198737e+06 -1.11549272e+06 | -4.03506212e+05 -1.09198737e+06 -1.11549272e+06 9 4.26098421e+05 2.03271219e+05 -2.88667333e+05 | 4.26098421e+05 2.03271219e+05 -2.88667333e+05 10 4.90291126e+05 -4.40743458e+05 2.01153874e+05 | 4.90291126e+05 -4.40743458e+05 2.01153874e+05 11 -5.12883335e+05 1.32945961e+06 1.20300618e+06 | -5.12883335e+05 1.32945961e+06 1.20300618e+06 12 -4.03506212e+05 -1.09198737e+06 -1.11549272e+06 | -4.03506212e+05 -1.09198737e+06 -1.11549272e+06 13 4.26098421e+05 2.03271219e+05 -2.88667333e+05 | 4.26098421e+05 2.03271219e+05 -2.88667333e+05 14 4.90291126e+05 -4.40743458e+05 2.01153874e+05 | 4.90291126e+05 -4.40743458e+05 2.01153874e+05 15 -5.12883335e+05 1.32945961e+06 1.20300618e+06 | -5.12883335e+05 1.32945961e+06 1.20300618e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Np, PBC = FTF (Configuration in file "config-Np-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 182339.93752319002 2^p V(r_1,...,r_N) = 182339.93752319028 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.00324051e+05 -8.52339420e+04 -1.37351976e+05 | -1.00324051e+05 -8.52339420e+04 -1.37351976e+05 1 6.57951672e+04 7.59529466e+04 -9.67540205e+04 | 6.57951672e+04 7.59529466e+04 -9.67540205e+04 2 2.15748341e+05 -1.79519290e+05 1.33614377e+05 | 2.15748341e+05 -1.79519290e+05 1.33614377e+05 3 -1.81219457e+05 1.88800285e+05 1.00491620e+05 | -1.81219457e+05 1.88800285e+05 1.00491620e+05 4 -1.00324051e+05 -8.52339420e+04 -1.37351976e+05 | -1.00324051e+05 -8.52339420e+04 -1.37351976e+05 5 6.57951672e+04 7.59529466e+04 -9.67540205e+04 | 6.57951672e+04 7.59529466e+04 -9.67540205e+04 6 2.15748341e+05 -1.79519290e+05 1.33614377e+05 | 2.15748341e+05 -1.79519290e+05 1.33614377e+05 7 -1.81219457e+05 1.88800285e+05 1.00491620e+05 | -1.81219457e+05 1.88800285e+05 1.00491620e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Np, PBC = FFT (Configuration in file "config-Np-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 55189.012372294055 2^p V(r_1,...,r_N) = 55189.01237229403 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.46707781e+04 -1.99417938e+04 2.14208476e+04 | -5.46707781e+04 -1.99417938e+04 2.14208476e+04 1 3.41090688e+04 2.14202793e+04 -6.32622644e+03 | 3.41090688e+04 2.14202793e+04 -6.32622644e+03 2 5.58060973e+04 -1.90430798e+04 -3.02494328e+04 | 5.58060973e+04 -1.90430798e+04 -3.02494328e+04 3 -3.52443880e+04 1.75645943e+04 1.51548117e+04 | -3.52443880e+04 1.75645943e+04 1.51548117e+04 4 -5.46707781e+04 -1.99417938e+04 2.14208476e+04 | -5.46707781e+04 -1.99417938e+04 2.14208476e+04 5 3.41090688e+04 2.14202793e+04 -6.32622644e+03 | 3.41090688e+04 2.14202793e+04 -6.32622644e+03 6 5.58060973e+04 -1.90430798e+04 -3.02494328e+04 | 5.58060973e+04 -1.90430798e+04 -3.02494328e+04 7 -3.52443880e+04 1.75645943e+04 1.51548117e+04 | -3.52443880e+04 1.75645943e+04 1.51548117e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTT (Configuration in file "config-O-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -144.13819912969922 2^p V(r_1,...,r_N) = -144.1381991296991 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.03493521e+00 4.63110038e+00 -5.92911986e+00 | 3.03493521e+00 4.63110038e+00 -5.92911986e+00 1 -2.79147023e+00 -1.85131252e+00 1.95520256e+00 | -2.79147023e+00 -1.85131252e+00 1.95520256e+00 2 -3.76179362e+00 3.23217777e+00 2.96478973e-01 | -3.76179362e+00 3.23217777e+00 2.96478973e-01 3 3.51832864e+00 -6.01196562e+00 3.67743832e+00 | 3.51832864e+00 -6.01196562e+00 3.67743832e+00 4 3.03493521e+00 4.63110038e+00 -5.92911986e+00 | 3.03493521e+00 4.63110038e+00 -5.92911986e+00 5 -2.79147023e+00 -1.85131252e+00 1.95520256e+00 | -2.79147023e+00 -1.85131252e+00 1.95520256e+00 6 -3.76179362e+00 3.23217777e+00 2.96478973e-01 | -3.76179362e+00 3.23217777e+00 2.96478973e-01 7 3.51832864e+00 -6.01196562e+00 3.67743832e+00 | 3.51832864e+00 -6.01196562e+00 3.67743832e+00 8 3.03493521e+00 4.63110038e+00 -5.92911986e+00 | 3.03493521e+00 4.63110038e+00 -5.92911986e+00 9 -2.79147023e+00 -1.85131252e+00 1.95520256e+00 | -2.79147023e+00 -1.85131252e+00 1.95520256e+00 10 -3.76179362e+00 3.23217777e+00 2.96478973e-01 | -3.76179362e+00 3.23217777e+00 2.96478973e-01 11 3.51832864e+00 -6.01196562e+00 3.67743832e+00 | 3.51832864e+00 -6.01196562e+00 3.67743832e+00 12 3.03493521e+00 4.63110038e+00 -5.92911986e+00 | 3.03493521e+00 4.63110038e+00 -5.92911986e+00 13 -2.79147023e+00 -1.85131252e+00 1.95520256e+00 | -2.79147023e+00 -1.85131252e+00 1.95520256e+00 14 -3.76179362e+00 3.23217777e+00 2.96478973e-01 | -3.76179362e+00 3.23217777e+00 2.96478973e-01 15 3.51832864e+00 -6.01196562e+00 3.67743832e+00 | 3.51832864e+00 -6.01196562e+00 3.67743832e+00 16 3.03493521e+00 4.63110038e+00 -5.92911986e+00 | 3.03493521e+00 4.63110038e+00 -5.92911986e+00 17 -2.79147023e+00 -1.85131252e+00 1.95520256e+00 | -2.79147023e+00 -1.85131252e+00 1.95520256e+00 18 -3.76179362e+00 3.23217777e+00 2.96478973e-01 | -3.76179362e+00 3.23217777e+00 2.96478973e-01 19 3.51832864e+00 -6.01196562e+00 3.67743832e+00 | 3.51832864e+00 -6.01196562e+00 3.67743832e+00 20 3.03493521e+00 4.63110038e+00 -5.92911986e+00 | 3.03493521e+00 4.63110038e+00 -5.92911986e+00 21 -2.79147023e+00 -1.85131252e+00 1.95520256e+00 | -2.79147023e+00 -1.85131252e+00 1.95520256e+00 22 -3.76179362e+00 3.23217777e+00 2.96478973e-01 | -3.76179362e+00 3.23217777e+00 2.96478973e-01 23 3.51832864e+00 -6.01196562e+00 3.67743832e+00 | 3.51832864e+00 -6.01196562e+00 3.67743832e+00 24 3.03493521e+00 4.63110038e+00 -5.92911986e+00 | 3.03493521e+00 4.63110038e+00 -5.92911986e+00 25 -2.79147023e+00 -1.85131252e+00 1.95520256e+00 | -2.79147023e+00 -1.85131252e+00 1.95520256e+00 26 -3.76179362e+00 3.23217777e+00 2.96478973e-01 | -3.76179362e+00 3.23217777e+00 2.96478973e-01 27 3.51832864e+00 -6.01196562e+00 3.67743832e+00 | 3.51832864e+00 -6.01196562e+00 3.67743832e+00 28 3.03493521e+00 4.63110038e+00 -5.92911986e+00 | 3.03493521e+00 4.63110038e+00 -5.92911986e+00 29 -2.79147023e+00 -1.85131252e+00 1.95520256e+00 | -2.79147023e+00 -1.85131252e+00 1.95520256e+00 30 -3.76179362e+00 3.23217777e+00 2.96478973e-01 | -3.76179362e+00 3.23217777e+00 2.96478973e-01 31 3.51832864e+00 -6.01196562e+00 3.67743832e+00 | 3.51832864e+00 -6.01196562e+00 3.67743832e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTF (Configuration in file "config-O-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -48.97044757048763 2^p V(r_1,...,r_N) = -48.970447570487735 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.03693245e+00 -3.14796085e+00 6.01524926e+00 | 5.03693245e+00 -3.14796085e+00 6.01524926e+00 1 -4.52258154e+00 4.60507165e+00 5.06012131e+00 | -4.52258154e+00 4.60507165e+00 5.06012131e+00 2 -1.21101100e+00 7.26448639e-01 -6.21396448e+00 | -1.21101100e+00 7.26448639e-01 -6.21396448e+00 3 6.96660094e-01 -2.18355944e+00 -4.86140609e+00 | 6.96660094e-01 -2.18355944e+00 -4.86140609e+00 4 5.03693245e+00 -3.14796085e+00 6.01524926e+00 | 5.03693245e+00 -3.14796085e+00 6.01524926e+00 5 -4.52258154e+00 4.60507165e+00 5.06012131e+00 | -4.52258154e+00 4.60507165e+00 5.06012131e+00 6 -1.21101100e+00 7.26448639e-01 -6.21396448e+00 | -1.21101100e+00 7.26448639e-01 -6.21396448e+00 7 6.96660094e-01 -2.18355944e+00 -4.86140609e+00 | 6.96660094e-01 -2.18355944e+00 -4.86140609e+00 8 5.03693245e+00 -3.14796085e+00 6.01524926e+00 | 5.03693245e+00 -3.14796085e+00 6.01524926e+00 9 -4.52258154e+00 4.60507165e+00 5.06012131e+00 | -4.52258154e+00 4.60507165e+00 5.06012131e+00 10 -1.21101100e+00 7.26448639e-01 -6.21396448e+00 | -1.21101100e+00 7.26448639e-01 -6.21396448e+00 11 6.96660094e-01 -2.18355944e+00 -4.86140609e+00 | 6.96660094e-01 -2.18355944e+00 -4.86140609e+00 12 5.03693245e+00 -3.14796085e+00 6.01524926e+00 | 5.03693245e+00 -3.14796085e+00 6.01524926e+00 13 -4.52258154e+00 4.60507165e+00 5.06012131e+00 | -4.52258154e+00 4.60507165e+00 5.06012131e+00 14 -1.21101100e+00 7.26448639e-01 -6.21396448e+00 | -1.21101100e+00 7.26448639e-01 -6.21396448e+00 15 6.96660094e-01 -2.18355944e+00 -4.86140609e+00 | 6.96660094e-01 -2.18355944e+00 -4.86140609e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFT (Configuration in file "config-O-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -40.71154669625325 2^p V(r_1,...,r_N) = -40.71154669625329 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.43611826e+00 3.71169058e+00 -6.92318584e-01 | 2.43611826e+00 3.71169058e+00 -6.92318584e-01 1 2.57771590e+00 -3.74774616e+00 1.97277362e+00 | 2.57771590e+00 -3.74774616e+00 1.97277362e+00 2 -1.83034770e+00 4.00109271e+00 4.14216212e-01 | -1.83034770e+00 4.00109271e+00 4.14216212e-01 3 -3.18348646e+00 -3.96503712e+00 -1.69467125e+00 | -3.18348646e+00 -3.96503712e+00 -1.69467125e+00 4 2.43611826e+00 3.71169058e+00 -6.92318584e-01 | 2.43611826e+00 3.71169058e+00 -6.92318584e-01 5 2.57771590e+00 -3.74774616e+00 1.97277362e+00 | 2.57771590e+00 -3.74774616e+00 1.97277362e+00 6 -1.83034770e+00 4.00109271e+00 4.14216212e-01 | -1.83034770e+00 4.00109271e+00 4.14216212e-01 7 -3.18348646e+00 -3.96503712e+00 -1.69467125e+00 | -3.18348646e+00 -3.96503712e+00 -1.69467125e+00 8 2.43611826e+00 3.71169058e+00 -6.92318584e-01 | 2.43611826e+00 3.71169058e+00 -6.92318584e-01 9 2.57771590e+00 -3.74774616e+00 1.97277362e+00 | 2.57771590e+00 -3.74774616e+00 1.97277362e+00 10 -1.83034770e+00 4.00109271e+00 4.14216212e-01 | -1.83034770e+00 4.00109271e+00 4.14216212e-01 11 -3.18348646e+00 -3.96503712e+00 -1.69467125e+00 | -3.18348646e+00 -3.96503712e+00 -1.69467125e+00 12 2.43611826e+00 3.71169058e+00 -6.92318584e-01 | 2.43611826e+00 3.71169058e+00 -6.92318584e-01 13 2.57771590e+00 -3.74774616e+00 1.97277362e+00 | 2.57771590e+00 -3.74774616e+00 1.97277362e+00 14 -1.83034770e+00 4.00109271e+00 4.14216212e-01 | -1.83034770e+00 4.00109271e+00 4.14216212e-01 15 -3.18348646e+00 -3.96503712e+00 -1.69467125e+00 | -3.18348646e+00 -3.96503712e+00 -1.69467125e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFF (Configuration in file "config-O-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -19.188718014599996 2^p V(r_1,...,r_N) = -19.188718014599992 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.35814282e+00 5.58456226e+00 5.74961424e+00 | 4.35814282e+00 5.58456226e+00 5.74961424e+00 1 -1.59052718e+00 -8.33385519e+00 5.41904710e+00 | -1.59052718e+00 -8.33385519e+00 5.41904710e+00 2 -1.53804029e+00 7.05586769e+00 -6.85619187e+00 | -1.53804029e+00 7.05586769e+00 -6.85619187e+00 3 -1.22957535e+00 -4.30657477e+00 -4.31246947e+00 | -1.22957535e+00 -4.30657477e+00 -4.31246947e+00 4 4.35814282e+00 5.58456226e+00 5.74961424e+00 | 4.35814282e+00 5.58456226e+00 5.74961424e+00 5 -1.59052718e+00 -8.33385519e+00 5.41904710e+00 | -1.59052718e+00 -8.33385519e+00 5.41904710e+00 6 -1.53804029e+00 7.05586769e+00 -6.85619187e+00 | -1.53804029e+00 7.05586769e+00 -6.85619187e+00 7 -1.22957535e+00 -4.30657477e+00 -4.31246947e+00 | -1.22957535e+00 -4.30657477e+00 -4.31246947e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTT (Configuration in file "config-O-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -67.74370723677465 2^p V(r_1,...,r_N) = -67.74370723677464 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.06281445e+01 7.79006541e+00 5.35780963e+00 | 1.06281445e+01 7.79006541e+00 5.35780963e+00 1 -1.08262258e+01 -9.74869971e+00 8.86402935e+00 | -1.08262258e+01 -9.74869971e+00 8.86402935e+00 2 -8.41550728e+00 5.10635411e+00 -6.78799377e+00 | -8.41550728e+00 5.10635411e+00 -6.78799377e+00 3 8.61358860e+00 -3.14771981e+00 -7.43384521e+00 | 8.61358860e+00 -3.14771981e+00 -7.43384521e+00 4 1.06281445e+01 7.79006541e+00 5.35780963e+00 | 1.06281445e+01 7.79006541e+00 5.35780963e+00 5 -1.08262258e+01 -9.74869971e+00 8.86402935e+00 | -1.08262258e+01 -9.74869971e+00 8.86402935e+00 6 -8.41550728e+00 5.10635411e+00 -6.78799377e+00 | -8.41550728e+00 5.10635411e+00 -6.78799377e+00 7 8.61358860e+00 -3.14771981e+00 -7.43384521e+00 | 8.61358860e+00 -3.14771981e+00 -7.43384521e+00 8 1.06281445e+01 7.79006541e+00 5.35780963e+00 | 1.06281445e+01 7.79006541e+00 5.35780963e+00 9 -1.08262258e+01 -9.74869971e+00 8.86402935e+00 | -1.08262258e+01 -9.74869971e+00 8.86402935e+00 10 -8.41550728e+00 5.10635411e+00 -6.78799377e+00 | -8.41550728e+00 5.10635411e+00 -6.78799377e+00 11 8.61358860e+00 -3.14771981e+00 -7.43384521e+00 | 8.61358860e+00 -3.14771981e+00 -7.43384521e+00 12 1.06281445e+01 7.79006541e+00 5.35780963e+00 | 1.06281445e+01 7.79006541e+00 5.35780963e+00 13 -1.08262258e+01 -9.74869971e+00 8.86402935e+00 | -1.08262258e+01 -9.74869971e+00 8.86402935e+00 14 -8.41550728e+00 5.10635411e+00 -6.78799377e+00 | -8.41550728e+00 5.10635411e+00 -6.78799377e+00 15 8.61358860e+00 -3.14771981e+00 -7.43384521e+00 | 8.61358860e+00 -3.14771981e+00 -7.43384521e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTF (Configuration in file "config-O-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -29.533164058587968 2^p V(r_1,...,r_N) = -29.533164058587957 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.11357080e+01 -2.92425246e+00 9.14154463e+00 | 1.11357080e+01 -2.92425246e+00 9.14154463e+00 1 -8.50328675e+00 7.87568496e+00 9.99231274e+00 | -8.50328675e+00 7.87568496e+00 9.99231274e+00 2 -8.50090887e+00 -6.44181306e+00 -1.29451210e+01 | -8.50090887e+00 -6.44181306e+00 -1.29451210e+01 3 5.86848761e+00 1.49038056e+00 -6.18873637e+00 | 5.86848761e+00 1.49038056e+00 -6.18873637e+00 4 1.11357080e+01 -2.92425246e+00 9.14154463e+00 | 1.11357080e+01 -2.92425246e+00 9.14154463e+00 5 -8.50328675e+00 7.87568496e+00 9.99231274e+00 | -8.50328675e+00 7.87568496e+00 9.99231274e+00 6 -8.50090887e+00 -6.44181306e+00 -1.29451210e+01 | -8.50090887e+00 -6.44181306e+00 -1.29451210e+01 7 5.86848761e+00 1.49038056e+00 -6.18873637e+00 | 5.86848761e+00 1.49038056e+00 -6.18873637e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FFT (Configuration in file "config-O-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -18.081532693786897 2^p V(r_1,...,r_N) = -18.081532693786894 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.25463473e+00 6.49430106e+00 2.86557478e+00 | 7.25463473e+00 6.49430106e+00 2.86557478e+00 1 -7.51001600e+00 -8.15480664e+00 3.82754142e+00 | -7.51001600e+00 -8.15480664e+00 3.82754142e+00 2 -3.34198958e+00 6.12710848e+00 -4.03664008e+00 | -3.34198958e+00 6.12710848e+00 -4.03664008e+00 3 3.59737086e+00 -4.46660290e+00 -2.65647612e+00 | 3.59737086e+00 -4.46660290e+00 -2.65647612e+00 4 7.25463473e+00 6.49430106e+00 2.86557478e+00 | 7.25463473e+00 6.49430106e+00 2.86557478e+00 5 -7.51001600e+00 -8.15480664e+00 3.82754142e+00 | -7.51001600e+00 -8.15480664e+00 3.82754142e+00 6 -3.34198958e+00 6.12710848e+00 -4.03664008e+00 | -3.34198958e+00 6.12710848e+00 -4.03664008e+00 7 3.59737086e+00 -4.46660290e+00 -2.65647612e+00 | 3.59737086e+00 -4.46660290e+00 -2.65647612e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Og, PBC = TTT (Configuration in file "config-Og-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 599.0454368127994 2^p V(r_1,...,r_N) = 599.0454368127923 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.42828373e+01 4.53051652e+01 -4.73305081e+01 | 6.42828373e+01 4.53051652e+01 -4.73305081e+01 1 -1.05854977e+02 -3.24815590e+01 -6.91928162e+01 | -1.05854977e+02 -3.24815590e+01 -6.91928162e+01 2 -1.01731125e+02 -6.85249296e+01 4.20525298e+01 | -1.01731125e+02 -6.85249296e+01 4.20525298e+01 3 1.43303265e+02 5.57013235e+01 7.44707946e+01 | 1.43303265e+02 5.57013235e+01 7.44707946e+01 4 6.42828373e+01 4.53051652e+01 -4.73305081e+01 | 6.42828373e+01 4.53051652e+01 -4.73305081e+01 5 -1.05854977e+02 -3.24815590e+01 -6.91928162e+01 | -1.05854977e+02 -3.24815590e+01 -6.91928162e+01 6 -1.01731125e+02 -6.85249296e+01 4.20525298e+01 | -1.01731125e+02 -6.85249296e+01 4.20525298e+01 7 1.43303265e+02 5.57013235e+01 7.44707946e+01 | 1.43303265e+02 5.57013235e+01 7.44707946e+01 8 6.42828373e+01 4.53051652e+01 -4.73305081e+01 | 6.42828373e+01 4.53051652e+01 -4.73305081e+01 9 -1.05854977e+02 -3.24815590e+01 -6.91928162e+01 | -1.05854977e+02 -3.24815590e+01 -6.91928162e+01 10 -1.01731125e+02 -6.85249296e+01 4.20525298e+01 | -1.01731125e+02 -6.85249296e+01 4.20525298e+01 11 1.43303265e+02 5.57013235e+01 7.44707946e+01 | 1.43303265e+02 5.57013235e+01 7.44707946e+01 12 6.42828373e+01 4.53051652e+01 -4.73305081e+01 | 6.42828373e+01 4.53051652e+01 -4.73305081e+01 13 -1.05854977e+02 -3.24815590e+01 -6.91928162e+01 | -1.05854977e+02 -3.24815590e+01 -6.91928162e+01 14 -1.01731125e+02 -6.85249296e+01 4.20525298e+01 | -1.01731125e+02 -6.85249296e+01 4.20525298e+01 15 1.43303265e+02 5.57013235e+01 7.44707946e+01 | 1.43303265e+02 5.57013235e+01 7.44707946e+01 16 6.42828373e+01 4.53051652e+01 -4.73305081e+01 | 6.42828373e+01 4.53051652e+01 -4.73305081e+01 17 -1.05854977e+02 -3.24815590e+01 -6.91928162e+01 | -1.05854977e+02 -3.24815590e+01 -6.91928162e+01 18 -1.01731125e+02 -6.85249296e+01 4.20525298e+01 | -1.01731125e+02 -6.85249296e+01 4.20525298e+01 19 1.43303265e+02 5.57013235e+01 7.44707946e+01 | 1.43303265e+02 5.57013235e+01 7.44707946e+01 20 6.42828373e+01 4.53051652e+01 -4.73305081e+01 | 6.42828373e+01 4.53051652e+01 -4.73305081e+01 21 -1.05854977e+02 -3.24815590e+01 -6.91928162e+01 | -1.05854977e+02 -3.24815590e+01 -6.91928162e+01 22 -1.01731125e+02 -6.85249296e+01 4.20525298e+01 | -1.01731125e+02 -6.85249296e+01 4.20525298e+01 23 1.43303265e+02 5.57013235e+01 7.44707946e+01 | 1.43303265e+02 5.57013235e+01 7.44707946e+01 24 6.42828373e+01 4.53051652e+01 -4.73305081e+01 | 6.42828373e+01 4.53051652e+01 -4.73305081e+01 25 -1.05854977e+02 -3.24815590e+01 -6.91928162e+01 | -1.05854977e+02 -3.24815590e+01 -6.91928162e+01 26 -1.01731125e+02 -6.85249296e+01 4.20525298e+01 | -1.01731125e+02 -6.85249296e+01 4.20525298e+01 27 1.43303265e+02 5.57013235e+01 7.44707946e+01 | 1.43303265e+02 5.57013235e+01 7.44707946e+01 28 6.42828373e+01 4.53051652e+01 -4.73305081e+01 | 6.42828373e+01 4.53051652e+01 -4.73305081e+01 29 -1.05854977e+02 -3.24815590e+01 -6.91928162e+01 | -1.05854977e+02 -3.24815590e+01 -6.91928162e+01 30 -1.01731125e+02 -6.85249296e+01 4.20525298e+01 | -1.01731125e+02 -6.85249296e+01 4.20525298e+01 31 1.43303265e+02 5.57013235e+01 7.44707946e+01 | 1.43303265e+02 5.57013235e+01 7.44707946e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Og, PBC = TTF (Configuration in file "config-Og-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 131.85046567019677 2^p V(r_1,...,r_N) = 131.850465670197 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.09264933e+00 -1.33037379e+01 -3.76081288e+01 | -9.09264933e+00 -1.33037379e+01 -3.76081288e+01 1 2.74177451e+01 2.27158669e+01 -3.53479912e+01 | 2.74177451e+01 2.27158669e+01 -3.53479912e+01 2 1.60134610e+01 1.17511593e+01 3.28030960e+01 | 1.60134610e+01 1.17511593e+01 3.28030960e+01 3 -3.43385567e+01 -2.11632882e+01 4.01530240e+01 | -3.43385567e+01 -2.11632882e+01 4.01530240e+01 4 -9.09264933e+00 -1.33037379e+01 -3.76081288e+01 | -9.09264933e+00 -1.33037379e+01 -3.76081288e+01 5 2.74177451e+01 2.27158669e+01 -3.53479912e+01 | 2.74177451e+01 2.27158669e+01 -3.53479912e+01 6 1.60134610e+01 1.17511593e+01 3.28030960e+01 | 1.60134610e+01 1.17511593e+01 3.28030960e+01 7 -3.43385567e+01 -2.11632882e+01 4.01530240e+01 | -3.43385567e+01 -2.11632882e+01 4.01530240e+01 8 -9.09264933e+00 -1.33037379e+01 -3.76081288e+01 | -9.09264933e+00 -1.33037379e+01 -3.76081288e+01 9 2.74177451e+01 2.27158669e+01 -3.53479912e+01 | 2.74177451e+01 2.27158669e+01 -3.53479912e+01 10 1.60134610e+01 1.17511593e+01 3.28030960e+01 | 1.60134610e+01 1.17511593e+01 3.28030960e+01 11 -3.43385567e+01 -2.11632882e+01 4.01530240e+01 | -3.43385567e+01 -2.11632882e+01 4.01530240e+01 12 -9.09264933e+00 -1.33037379e+01 -3.76081288e+01 | -9.09264933e+00 -1.33037379e+01 -3.76081288e+01 13 2.74177451e+01 2.27158669e+01 -3.53479912e+01 | 2.74177451e+01 2.27158669e+01 -3.53479912e+01 14 1.60134610e+01 1.17511593e+01 3.28030960e+01 | 1.60134610e+01 1.17511593e+01 3.28030960e+01 15 -3.43385567e+01 -2.11632882e+01 4.01530240e+01 | -3.43385567e+01 -2.11632882e+01 4.01530240e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Og, PBC = TFT (Configuration in file "config-Og-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 403.3514432837278 2^p V(r_1,...,r_N) = 403.35144328372644 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.74123388e+02 -1.28737952e+02 7.41498354e+00 | -1.74123388e+02 -1.28737952e+02 7.41498354e+00 1 -1.27114242e+01 1.60631725e+02 1.56269035e+02 | -1.27114242e+01 1.60631725e+02 1.56269035e+02 2 3.98002512e+01 -1.21156821e+02 -3.57422233e+01 | 3.98002512e+01 -1.21156821e+02 -3.57422233e+01 3 1.47034561e+02 8.92630477e+01 -1.27941795e+02 | 1.47034561e+02 8.92630477e+01 -1.27941795e+02 4 -1.74123388e+02 -1.28737952e+02 7.41498354e+00 | -1.74123388e+02 -1.28737952e+02 7.41498354e+00 5 -1.27114242e+01 1.60631725e+02 1.56269035e+02 | -1.27114242e+01 1.60631725e+02 1.56269035e+02 6 3.98002512e+01 -1.21156821e+02 -3.57422233e+01 | 3.98002512e+01 -1.21156821e+02 -3.57422233e+01 7 1.47034561e+02 8.92630477e+01 -1.27941795e+02 | 1.47034561e+02 8.92630477e+01 -1.27941795e+02 8 -1.74123388e+02 -1.28737952e+02 7.41498354e+00 | -1.74123388e+02 -1.28737952e+02 7.41498354e+00 9 -1.27114242e+01 1.60631725e+02 1.56269035e+02 | -1.27114242e+01 1.60631725e+02 1.56269035e+02 10 3.98002512e+01 -1.21156821e+02 -3.57422233e+01 | 3.98002512e+01 -1.21156821e+02 -3.57422233e+01 11 1.47034561e+02 8.92630477e+01 -1.27941795e+02 | 1.47034561e+02 8.92630477e+01 -1.27941795e+02 12 -1.74123388e+02 -1.28737952e+02 7.41498354e+00 | -1.74123388e+02 -1.28737952e+02 7.41498354e+00 13 -1.27114242e+01 1.60631725e+02 1.56269035e+02 | -1.27114242e+01 1.60631725e+02 1.56269035e+02 14 3.98002512e+01 -1.21156821e+02 -3.57422233e+01 | 3.98002512e+01 -1.21156821e+02 -3.57422233e+01 15 1.47034561e+02 8.92630477e+01 -1.27941795e+02 | 1.47034561e+02 8.92630477e+01 -1.27941795e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Og, PBC = TFF (Configuration in file "config-Og-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 231.33839624281245 2^p V(r_1,...,r_N) = 231.33839624281316 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.46043753e+02 -6.15692662e+01 -3.95789579e+02 | 4.46043753e+02 -6.15692662e+01 -3.95789579e+02 1 5.52365739e+01 3.26422692e+01 -9.09000333e+01 | 5.52365739e+01 3.26422692e+01 -9.09000333e+01 2 -4.53152800e+02 -3.84479176e+01 3.82633535e+02 | -4.53152800e+02 -3.84479176e+01 3.82633535e+02 3 -4.81275268e+01 6.73749146e+01 1.04056077e+02 | -4.81275268e+01 6.73749146e+01 1.04056077e+02 4 4.46043753e+02 -6.15692662e+01 -3.95789579e+02 | 4.46043753e+02 -6.15692662e+01 -3.95789579e+02 5 5.52365739e+01 3.26422692e+01 -9.09000333e+01 | 5.52365739e+01 3.26422692e+01 -9.09000333e+01 6 -4.53152800e+02 -3.84479176e+01 3.82633535e+02 | -4.53152800e+02 -3.84479176e+01 3.82633535e+02 7 -4.81275268e+01 6.73749146e+01 1.04056077e+02 | -4.81275268e+01 6.73749146e+01 1.04056077e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Og, PBC = FTT (Configuration in file "config-Og-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1814.1967277014394 2^p V(r_1,...,r_N) = 1814.1967277014335 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.76677910e+02 -6.63521276e+02 -2.13615710e+02 | -7.76677910e+02 -6.63521276e+02 -2.13615710e+02 1 1.71959294e+03 6.42282024e+02 -1.12565589e+03 | 1.71959294e+03 6.42282024e+02 -1.12565589e+03 2 4.05365422e+02 -4.25613019e+02 2.69638793e+02 | 4.05365422e+02 -4.25613019e+02 2.69638793e+02 3 -1.34828045e+03 4.46852271e+02 1.06963280e+03 | -1.34828045e+03 4.46852271e+02 1.06963280e+03 4 -7.76677910e+02 -6.63521276e+02 -2.13615710e+02 | -7.76677910e+02 -6.63521276e+02 -2.13615710e+02 5 1.71959294e+03 6.42282024e+02 -1.12565589e+03 | 1.71959294e+03 6.42282024e+02 -1.12565589e+03 6 4.05365422e+02 -4.25613019e+02 2.69638793e+02 | 4.05365422e+02 -4.25613019e+02 2.69638793e+02 7 -1.34828045e+03 4.46852271e+02 1.06963280e+03 | -1.34828045e+03 4.46852271e+02 1.06963280e+03 8 -7.76677910e+02 -6.63521276e+02 -2.13615710e+02 | -7.76677910e+02 -6.63521276e+02 -2.13615710e+02 9 1.71959294e+03 6.42282024e+02 -1.12565589e+03 | 1.71959294e+03 6.42282024e+02 -1.12565589e+03 10 4.05365422e+02 -4.25613019e+02 2.69638793e+02 | 4.05365422e+02 -4.25613019e+02 2.69638793e+02 11 -1.34828045e+03 4.46852271e+02 1.06963280e+03 | -1.34828045e+03 4.46852271e+02 1.06963280e+03 12 -7.76677910e+02 -6.63521276e+02 -2.13615710e+02 | -7.76677910e+02 -6.63521276e+02 -2.13615710e+02 13 1.71959294e+03 6.42282024e+02 -1.12565589e+03 | 1.71959294e+03 6.42282024e+02 -1.12565589e+03 14 4.05365422e+02 -4.25613019e+02 2.69638793e+02 | 4.05365422e+02 -4.25613019e+02 2.69638793e+02 15 -1.34828045e+03 4.46852271e+02 1.06963280e+03 | -1.34828045e+03 4.46852271e+02 1.06963280e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Og, PBC = FTF (Configuration in file "config-Og-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 168.32416160809942 2^p V(r_1,...,r_N) = 168.32416160809976 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.16709486e+02 -1.14447083e+01 -1.10828931e+02 | -1.16709486e+02 -1.14447083e+01 -1.10828931e+02 1 8.94709707e+01 6.33434033e+01 -4.92441248e+01 | 8.94709707e+01 6.33434033e+01 -4.92441248e+01 2 2.54281508e+02 1.46172555e+02 8.70543815e+01 | 2.54281508e+02 1.46172555e+02 8.70543815e+01 3 -2.27042993e+02 -1.98071250e+02 7.30186740e+01 | -2.27042993e+02 -1.98071250e+02 7.30186740e+01 4 -1.16709486e+02 -1.14447083e+01 -1.10828931e+02 | -1.16709486e+02 -1.14447083e+01 -1.10828931e+02 5 8.94709707e+01 6.33434033e+01 -4.92441248e+01 | 8.94709707e+01 6.33434033e+01 -4.92441248e+01 6 2.54281508e+02 1.46172555e+02 8.70543815e+01 | 2.54281508e+02 1.46172555e+02 8.70543815e+01 7 -2.27042993e+02 -1.98071250e+02 7.30186740e+01 | -2.27042993e+02 -1.98071250e+02 7.30186740e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Og, PBC = FFT (Configuration in file "config-Og-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 322.02427637999676 2^p V(r_1,...,r_N) = 322.0242763799964 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.92292841e+02 -1.48993099e+02 3.31797457e+02 | -2.92292841e+02 -1.48993099e+02 3.31797457e+02 1 9.65173972e+01 8.49217411e+01 -2.72624251e+01 | 9.65173972e+01 8.49217411e+01 -2.72624251e+01 2 5.17416317e+02 -4.03706734e+02 -2.46270963e+02 | 5.17416317e+02 -4.03706734e+02 -2.46270963e+02 3 -3.21640873e+02 4.67778092e+02 -5.82640682e+01 | -3.21640873e+02 4.67778092e+02 -5.82640682e+01 4 -2.92292841e+02 -1.48993099e+02 3.31797457e+02 | -2.92292841e+02 -1.48993099e+02 3.31797457e+02 5 9.65173972e+01 8.49217411e+01 -2.72624251e+01 | 9.65173972e+01 8.49217411e+01 -2.72624251e+01 6 5.17416317e+02 -4.03706734e+02 -2.46270963e+02 | 5.17416317e+02 -4.03706734e+02 -2.46270963e+02 7 -3.21640873e+02 4.67778092e+02 -5.82640682e+01 | -3.21640873e+02 4.67778092e+02 -5.82640682e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Os, PBC = TTT (Configuration in file "config-Os-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 80816.05654791743 2^p V(r_1,...,r_N) = 80816.05654791358 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.36125362e+04 -1.26202272e+04 1.52110194e+04 | -2.36125362e+04 -1.26202272e+04 1.52110194e+04 1 1.55013733e+04 9.96079701e+03 8.67747627e+03 | 1.55013733e+04 9.96079701e+03 8.67747627e+03 2 1.20795474e+04 1.94624149e+03 -1.66805890e+04 | 1.20795474e+04 1.94624149e+03 -1.66805890e+04 3 -3.96838456e+03 7.13188728e+02 -7.20790659e+03 | -3.96838456e+03 7.13188728e+02 -7.20790659e+03 4 -2.36125362e+04 -1.26202272e+04 1.52110194e+04 | -2.36125362e+04 -1.26202272e+04 1.52110194e+04 5 1.55013733e+04 9.96079701e+03 8.67747627e+03 | 1.55013733e+04 9.96079701e+03 8.67747627e+03 6 1.20795474e+04 1.94624149e+03 -1.66805890e+04 | 1.20795474e+04 1.94624149e+03 -1.66805890e+04 7 -3.96838456e+03 7.13188728e+02 -7.20790659e+03 | -3.96838456e+03 7.13188728e+02 -7.20790659e+03 8 -2.36125362e+04 -1.26202272e+04 1.52110194e+04 | -2.36125362e+04 -1.26202272e+04 1.52110194e+04 9 1.55013733e+04 9.96079701e+03 8.67747627e+03 | 1.55013733e+04 9.96079701e+03 8.67747627e+03 10 1.20795474e+04 1.94624149e+03 -1.66805890e+04 | 1.20795474e+04 1.94624149e+03 -1.66805890e+04 11 -3.96838456e+03 7.13188728e+02 -7.20790659e+03 | -3.96838456e+03 7.13188728e+02 -7.20790659e+03 12 -2.36125362e+04 -1.26202272e+04 1.52110194e+04 | -2.36125362e+04 -1.26202272e+04 1.52110194e+04 13 1.55013733e+04 9.96079701e+03 8.67747627e+03 | 1.55013733e+04 9.96079701e+03 8.67747627e+03 14 1.20795474e+04 1.94624149e+03 -1.66805890e+04 | 1.20795474e+04 1.94624149e+03 -1.66805890e+04 15 -3.96838456e+03 7.13188728e+02 -7.20790659e+03 | -3.96838456e+03 7.13188728e+02 -7.20790659e+03 16 -2.36125362e+04 -1.26202272e+04 1.52110194e+04 | -2.36125362e+04 -1.26202272e+04 1.52110194e+04 17 1.55013733e+04 9.96079701e+03 8.67747627e+03 | 1.55013733e+04 9.96079701e+03 8.67747627e+03 18 1.20795474e+04 1.94624149e+03 -1.66805890e+04 | 1.20795474e+04 1.94624149e+03 -1.66805890e+04 19 -3.96838456e+03 7.13188728e+02 -7.20790659e+03 | -3.96838456e+03 7.13188728e+02 -7.20790659e+03 20 -2.36125362e+04 -1.26202272e+04 1.52110194e+04 | -2.36125362e+04 -1.26202272e+04 1.52110194e+04 21 1.55013733e+04 9.96079701e+03 8.67747627e+03 | 1.55013733e+04 9.96079701e+03 8.67747627e+03 22 1.20795474e+04 1.94624149e+03 -1.66805890e+04 | 1.20795474e+04 1.94624149e+03 -1.66805890e+04 23 -3.96838456e+03 7.13188728e+02 -7.20790659e+03 | -3.96838456e+03 7.13188728e+02 -7.20790659e+03 24 -2.36125362e+04 -1.26202272e+04 1.52110194e+04 | -2.36125362e+04 -1.26202272e+04 1.52110194e+04 25 1.55013733e+04 9.96079701e+03 8.67747627e+03 | 1.55013733e+04 9.96079701e+03 8.67747627e+03 26 1.20795474e+04 1.94624149e+03 -1.66805890e+04 | 1.20795474e+04 1.94624149e+03 -1.66805890e+04 27 -3.96838456e+03 7.13188728e+02 -7.20790659e+03 | -3.96838456e+03 7.13188728e+02 -7.20790659e+03 28 -2.36125362e+04 -1.26202272e+04 1.52110194e+04 | -2.36125362e+04 -1.26202272e+04 1.52110194e+04 29 1.55013733e+04 9.96079701e+03 8.67747627e+03 | 1.55013733e+04 9.96079701e+03 8.67747627e+03 30 1.20795474e+04 1.94624149e+03 -1.66805890e+04 | 1.20795474e+04 1.94624149e+03 -1.66805890e+04 31 -3.96838456e+03 7.13188728e+02 -7.20790659e+03 | -3.96838456e+03 7.13188728e+02 -7.20790659e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Os, PBC = TTF (Configuration in file "config-Os-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 22950.27879857487 2^p V(r_1,...,r_N) = 22950.27879857493 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.01602586e+04 8.37629020e+03 -1.27866935e+04 | -1.01602586e+04 8.37629020e+03 -1.27866935e+04 1 5.58265852e+03 -5.37007938e+03 -2.58608599e+03 | 5.58265852e+03 -5.37007938e+03 -2.58608599e+03 2 1.37853869e+04 9.01364512e+03 9.55645368e+03 | 1.37853869e+04 9.01364512e+03 9.55645368e+03 3 -9.20778678e+03 -1.20198559e+04 5.81632579e+03 | -9.20778678e+03 -1.20198559e+04 5.81632579e+03 4 -1.01602586e+04 8.37629020e+03 -1.27866935e+04 | -1.01602586e+04 8.37629020e+03 -1.27866935e+04 5 5.58265852e+03 -5.37007938e+03 -2.58608599e+03 | 5.58265852e+03 -5.37007938e+03 -2.58608599e+03 6 1.37853869e+04 9.01364512e+03 9.55645368e+03 | 1.37853869e+04 9.01364512e+03 9.55645368e+03 7 -9.20778678e+03 -1.20198559e+04 5.81632579e+03 | -9.20778678e+03 -1.20198559e+04 5.81632579e+03 8 -1.01602586e+04 8.37629020e+03 -1.27866935e+04 | -1.01602586e+04 8.37629020e+03 -1.27866935e+04 9 5.58265852e+03 -5.37007938e+03 -2.58608599e+03 | 5.58265852e+03 -5.37007938e+03 -2.58608599e+03 10 1.37853869e+04 9.01364512e+03 9.55645368e+03 | 1.37853869e+04 9.01364512e+03 9.55645368e+03 11 -9.20778678e+03 -1.20198559e+04 5.81632579e+03 | -9.20778678e+03 -1.20198559e+04 5.81632579e+03 12 -1.01602586e+04 8.37629020e+03 -1.27866935e+04 | -1.01602586e+04 8.37629020e+03 -1.27866935e+04 13 5.58265852e+03 -5.37007938e+03 -2.58608599e+03 | 5.58265852e+03 -5.37007938e+03 -2.58608599e+03 14 1.37853869e+04 9.01364512e+03 9.55645368e+03 | 1.37853869e+04 9.01364512e+03 9.55645368e+03 15 -9.20778678e+03 -1.20198559e+04 5.81632579e+03 | -9.20778678e+03 -1.20198559e+04 5.81632579e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Os, PBC = TFT (Configuration in file "config-Os-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 34254.64753401963 2^p V(r_1,...,r_N) = 34254.64753401967 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.57612643e+04 -9.98576443e+03 2.20991404e+04 | 1.57612643e+04 -9.98576443e+03 2.20991404e+04 1 -8.36247787e+03 7.51306449e+03 9.87706988e+03 | -8.36247787e+03 7.51306449e+03 9.87706988e+03 2 -1.83500879e+04 -8.29544276e+03 -1.53317766e+04 | -1.83500879e+04 -8.29544276e+03 -1.53317766e+04 3 1.09513015e+04 1.07681427e+04 -1.66444337e+04 | 1.09513015e+04 1.07681427e+04 -1.66444337e+04 4 1.57612643e+04 -9.98576443e+03 2.20991404e+04 | 1.57612643e+04 -9.98576443e+03 2.20991404e+04 5 -8.36247787e+03 7.51306449e+03 9.87706988e+03 | -8.36247787e+03 7.51306449e+03 9.87706988e+03 6 -1.83500879e+04 -8.29544276e+03 -1.53317766e+04 | -1.83500879e+04 -8.29544276e+03 -1.53317766e+04 7 1.09513015e+04 1.07681427e+04 -1.66444337e+04 | 1.09513015e+04 1.07681427e+04 -1.66444337e+04 8 1.57612643e+04 -9.98576443e+03 2.20991404e+04 | 1.57612643e+04 -9.98576443e+03 2.20991404e+04 9 -8.36247787e+03 7.51306449e+03 9.87706988e+03 | -8.36247787e+03 7.51306449e+03 9.87706988e+03 10 -1.83500879e+04 -8.29544276e+03 -1.53317766e+04 | -1.83500879e+04 -8.29544276e+03 -1.53317766e+04 11 1.09513015e+04 1.07681427e+04 -1.66444337e+04 | 1.09513015e+04 1.07681427e+04 -1.66444337e+04 12 1.57612643e+04 -9.98576443e+03 2.20991404e+04 | 1.57612643e+04 -9.98576443e+03 2.20991404e+04 13 -8.36247787e+03 7.51306449e+03 9.87706988e+03 | -8.36247787e+03 7.51306449e+03 9.87706988e+03 14 -1.83500879e+04 -8.29544276e+03 -1.53317766e+04 | -1.83500879e+04 -8.29544276e+03 -1.53317766e+04 15 1.09513015e+04 1.07681427e+04 -1.66444337e+04 | 1.09513015e+04 1.07681427e+04 -1.66444337e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Os, PBC = TFF (Configuration in file "config-Os-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9849.63985964482 2^p V(r_1,...,r_N) = 9849.639859644823 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.43427455e+04 -1.44959355e+04 -2.13060780e+03 | 1.43427455e+04 -1.44959355e+04 -2.13060780e+03 1 -1.39774643e+04 1.58284897e+04 -2.28635890e+03 | -1.39774643e+04 1.58284897e+04 -2.28635890e+03 2 3.13424345e+03 -6.18831867e+03 3.28412488e+03 | 3.13424345e+03 -6.18831867e+03 3.28412488e+03 3 -3.49952465e+03 4.85576442e+03 1.13284182e+03 | -3.49952465e+03 4.85576442e+03 1.13284182e+03 4 1.43427455e+04 -1.44959355e+04 -2.13060780e+03 | 1.43427455e+04 -1.44959355e+04 -2.13060780e+03 5 -1.39774643e+04 1.58284897e+04 -2.28635890e+03 | -1.39774643e+04 1.58284897e+04 -2.28635890e+03 6 3.13424345e+03 -6.18831867e+03 3.28412488e+03 | 3.13424345e+03 -6.18831867e+03 3.28412488e+03 7 -3.49952465e+03 4.85576442e+03 1.13284182e+03 | -3.49952465e+03 4.85576442e+03 1.13284182e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Os, PBC = FTT (Configuration in file "config-Os-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 18735.41807242048 2^p V(r_1,...,r_N) = 18735.418072420496 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.10701064e+03 -1.15125864e+04 -1.10596916e+04 | -3.10701064e+03 -1.15125864e+04 -1.10596916e+04 1 2.55966712e+03 -3.50289143e+03 3.51959386e+03 | 2.55966712e+03 -3.50289143e+03 3.51959386e+03 2 3.53871041e+03 4.64107433e+03 -3.64569805e+03 | 3.53871041e+03 4.64107433e+03 -3.64569805e+03 3 -2.99136690e+03 1.03744035e+04 1.11857958e+04 | -2.99136690e+03 1.03744035e+04 1.11857958e+04 4 -3.10701064e+03 -1.15125864e+04 -1.10596916e+04 | -3.10701064e+03 -1.15125864e+04 -1.10596916e+04 5 2.55966712e+03 -3.50289143e+03 3.51959386e+03 | 2.55966712e+03 -3.50289143e+03 3.51959386e+03 6 3.53871041e+03 4.64107433e+03 -3.64569805e+03 | 3.53871041e+03 4.64107433e+03 -3.64569805e+03 7 -2.99136690e+03 1.03744035e+04 1.11857958e+04 | -2.99136690e+03 1.03744035e+04 1.11857958e+04 8 -3.10701064e+03 -1.15125864e+04 -1.10596916e+04 | -3.10701064e+03 -1.15125864e+04 -1.10596916e+04 9 2.55966712e+03 -3.50289143e+03 3.51959386e+03 | 2.55966712e+03 -3.50289143e+03 3.51959386e+03 10 3.53871041e+03 4.64107433e+03 -3.64569805e+03 | 3.53871041e+03 4.64107433e+03 -3.64569805e+03 11 -2.99136690e+03 1.03744035e+04 1.11857958e+04 | -2.99136690e+03 1.03744035e+04 1.11857958e+04 12 -3.10701064e+03 -1.15125864e+04 -1.10596916e+04 | -3.10701064e+03 -1.15125864e+04 -1.10596916e+04 13 2.55966712e+03 -3.50289143e+03 3.51959386e+03 | 2.55966712e+03 -3.50289143e+03 3.51959386e+03 14 3.53871041e+03 4.64107433e+03 -3.64569805e+03 | 3.53871041e+03 4.64107433e+03 -3.64569805e+03 15 -2.99136690e+03 1.03744035e+04 1.11857958e+04 | -2.99136690e+03 1.03744035e+04 1.11857958e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Os, PBC = FTF (Configuration in file "config-Os-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 30829.966914140536 2^p V(r_1,...,r_N) = 30829.966914140532 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.66067333e+04 -2.37382012e+03 -1.40168013e+04 | -1.66067333e+04 -2.37382012e+03 -1.40168013e+04 1 9.32148597e+03 5.42289038e+04 -6.77711142e+04 | 9.32148597e+03 5.42289038e+04 -6.77711142e+04 2 1.10011736e+04 -4.93546215e+04 7.32565334e+04 | 1.10011736e+04 -4.93546215e+04 7.32565334e+04 3 -3.71592633e+03 -2.50046215e+03 8.53138210e+03 | -3.71592633e+03 -2.50046215e+03 8.53138210e+03 4 -1.66067333e+04 -2.37382012e+03 -1.40168013e+04 | -1.66067333e+04 -2.37382012e+03 -1.40168013e+04 5 9.32148597e+03 5.42289038e+04 -6.77711142e+04 | 9.32148597e+03 5.42289038e+04 -6.77711142e+04 6 1.10011736e+04 -4.93546215e+04 7.32565334e+04 | 1.10011736e+04 -4.93546215e+04 7.32565334e+04 7 -3.71592633e+03 -2.50046215e+03 8.53138210e+03 | -3.71592633e+03 -2.50046215e+03 8.53138210e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Os, PBC = FFT (Configuration in file "config-Os-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 11249.808587429892 2^p V(r_1,...,r_N) = 11249.808587429889 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.74836424e+04 -1.55935727e+04 1.54795362e+03 | -1.74836424e+04 -1.55935727e+04 1.54795362e+03 1 1.70188883e+04 1.87033654e+04 -4.32533159e+03 | 1.70188883e+04 1.87033654e+04 -4.32533159e+03 2 2.99651897e+03 -6.93925985e+03 5.48264621e+03 | 2.99651897e+03 -6.93925985e+03 5.48264621e+03 3 -2.53176489e+03 3.82946711e+03 -2.70526824e+03 | -2.53176489e+03 3.82946711e+03 -2.70526824e+03 4 -1.74836424e+04 -1.55935727e+04 1.54795362e+03 | -1.74836424e+04 -1.55935727e+04 1.54795362e+03 5 1.70188883e+04 1.87033654e+04 -4.32533159e+03 | 1.70188883e+04 1.87033654e+04 -4.32533159e+03 6 2.99651897e+03 -6.93925985e+03 5.48264621e+03 | 2.99651897e+03 -6.93925985e+03 5.48264621e+03 7 -2.53176489e+03 3.82946711e+03 -2.70526824e+03 | -2.53176489e+03 3.82946711e+03 -2.70526824e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = TTT (Configuration in file "config-P-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -811.4306349629178 2^p V(r_1,...,r_N) = -811.4306349629265 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.52906089e+02 7.97436347e+01 -2.07214133e+02 | 1.52906089e+02 7.97436347e+01 -2.07214133e+02 1 -1.50740542e+02 -1.16090572e+02 -7.30190196e+01 | -1.50740542e+02 -1.16090572e+02 -7.30190196e+01 2 -1.62604450e+01 -2.97999670e+01 1.05923466e+02 | -1.62604450e+01 -2.97999670e+01 1.05923466e+02 3 1.40948983e+01 6.61469047e+01 1.74309687e+02 | 1.40948983e+01 6.61469047e+01 1.74309687e+02 4 1.52906089e+02 7.97436347e+01 -2.07214133e+02 | 1.52906089e+02 7.97436347e+01 -2.07214133e+02 5 -1.50740542e+02 -1.16090572e+02 -7.30190196e+01 | -1.50740542e+02 -1.16090572e+02 -7.30190196e+01 6 -1.62604450e+01 -2.97999670e+01 1.05923466e+02 | -1.62604450e+01 -2.97999670e+01 1.05923466e+02 7 1.40948983e+01 6.61469047e+01 1.74309687e+02 | 1.40948983e+01 6.61469047e+01 1.74309687e+02 8 1.52906089e+02 7.97436347e+01 -2.07214133e+02 | 1.52906089e+02 7.97436347e+01 -2.07214133e+02 9 -1.50740542e+02 -1.16090572e+02 -7.30190196e+01 | -1.50740542e+02 -1.16090572e+02 -7.30190196e+01 10 -1.62604450e+01 -2.97999670e+01 1.05923466e+02 | -1.62604450e+01 -2.97999670e+01 1.05923466e+02 11 1.40948983e+01 6.61469047e+01 1.74309687e+02 | 1.40948983e+01 6.61469047e+01 1.74309687e+02 12 1.52906089e+02 7.97436347e+01 -2.07214133e+02 | 1.52906089e+02 7.97436347e+01 -2.07214133e+02 13 -1.50740542e+02 -1.16090572e+02 -7.30190196e+01 | -1.50740542e+02 -1.16090572e+02 -7.30190196e+01 14 -1.62604450e+01 -2.97999670e+01 1.05923466e+02 | -1.62604450e+01 -2.97999670e+01 1.05923466e+02 15 1.40948983e+01 6.61469047e+01 1.74309687e+02 | 1.40948983e+01 6.61469047e+01 1.74309687e+02 16 1.52906089e+02 7.97436347e+01 -2.07214133e+02 | 1.52906089e+02 7.97436347e+01 -2.07214133e+02 17 -1.50740542e+02 -1.16090572e+02 -7.30190196e+01 | -1.50740542e+02 -1.16090572e+02 -7.30190196e+01 18 -1.62604450e+01 -2.97999670e+01 1.05923466e+02 | -1.62604450e+01 -2.97999670e+01 1.05923466e+02 19 1.40948983e+01 6.61469047e+01 1.74309687e+02 | 1.40948983e+01 6.61469047e+01 1.74309687e+02 20 1.52906089e+02 7.97436347e+01 -2.07214133e+02 | 1.52906089e+02 7.97436347e+01 -2.07214133e+02 21 -1.50740542e+02 -1.16090572e+02 -7.30190196e+01 | -1.50740542e+02 -1.16090572e+02 -7.30190196e+01 22 -1.62604450e+01 -2.97999670e+01 1.05923466e+02 | -1.62604450e+01 -2.97999670e+01 1.05923466e+02 23 1.40948983e+01 6.61469047e+01 1.74309687e+02 | 1.40948983e+01 6.61469047e+01 1.74309687e+02 24 1.52906089e+02 7.97436347e+01 -2.07214133e+02 | 1.52906089e+02 7.97436347e+01 -2.07214133e+02 25 -1.50740542e+02 -1.16090572e+02 -7.30190196e+01 | -1.50740542e+02 -1.16090572e+02 -7.30190196e+01 26 -1.62604450e+01 -2.97999670e+01 1.05923466e+02 | -1.62604450e+01 -2.97999670e+01 1.05923466e+02 27 1.40948983e+01 6.61469047e+01 1.74309687e+02 | 1.40948983e+01 6.61469047e+01 1.74309687e+02 28 1.52906089e+02 7.97436347e+01 -2.07214133e+02 | 1.52906089e+02 7.97436347e+01 -2.07214133e+02 29 -1.50740542e+02 -1.16090572e+02 -7.30190196e+01 | -1.50740542e+02 -1.16090572e+02 -7.30190196e+01 30 -1.62604450e+01 -2.97999670e+01 1.05923466e+02 | -1.62604450e+01 -2.97999670e+01 1.05923466e+02 31 1.40948983e+01 6.61469047e+01 1.74309687e+02 | 1.40948983e+01 6.61469047e+01 1.74309687e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = TTF (Configuration in file "config-P-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 87.06172750424321 2^p V(r_1,...,r_N) = 87.0617275042416 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.95834954e+02 -2.53924891e+02 -1.84262917e+02 | -4.95834954e+02 -2.53924891e+02 -1.84262917e+02 1 5.20251242e+02 4.61088856e+02 -9.43546800e+01 | 5.20251242e+02 4.61088856e+02 -9.43546800e+01 2 9.46580809e+01 3.34496661e+01 7.98579777e+01 | 9.46580809e+01 3.34496661e+01 7.98579777e+01 3 -1.19074369e+02 -2.40613632e+02 1.98759619e+02 | -1.19074369e+02 -2.40613632e+02 1.98759619e+02 4 -4.95834954e+02 -2.53924891e+02 -1.84262917e+02 | -4.95834954e+02 -2.53924891e+02 -1.84262917e+02 5 5.20251242e+02 4.61088856e+02 -9.43546800e+01 | 5.20251242e+02 4.61088856e+02 -9.43546800e+01 6 9.46580809e+01 3.34496661e+01 7.98579777e+01 | 9.46580809e+01 3.34496661e+01 7.98579777e+01 7 -1.19074369e+02 -2.40613632e+02 1.98759619e+02 | -1.19074369e+02 -2.40613632e+02 1.98759619e+02 8 -4.95834954e+02 -2.53924891e+02 -1.84262917e+02 | -4.95834954e+02 -2.53924891e+02 -1.84262917e+02 9 5.20251242e+02 4.61088856e+02 -9.43546800e+01 | 5.20251242e+02 4.61088856e+02 -9.43546800e+01 10 9.46580809e+01 3.34496661e+01 7.98579777e+01 | 9.46580809e+01 3.34496661e+01 7.98579777e+01 11 -1.19074369e+02 -2.40613632e+02 1.98759619e+02 | -1.19074369e+02 -2.40613632e+02 1.98759619e+02 12 -4.95834954e+02 -2.53924891e+02 -1.84262917e+02 | -4.95834954e+02 -2.53924891e+02 -1.84262917e+02 13 5.20251242e+02 4.61088856e+02 -9.43546800e+01 | 5.20251242e+02 4.61088856e+02 -9.43546800e+01 14 9.46580809e+01 3.34496661e+01 7.98579777e+01 | 9.46580809e+01 3.34496661e+01 7.98579777e+01 15 -1.19074369e+02 -2.40613632e+02 1.98759619e+02 | -1.19074369e+02 -2.40613632e+02 1.98759619e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = TFT (Configuration in file "config-P-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1122.3099427766128 2^p V(r_1,...,r_N) = 1122.3099427766047 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.13219417e+02 -2.33260310e+03 9.19863135e+02 | -4.13219417e+02 -2.33260310e+03 9.19863135e+02 1 9.00512301e+02 9.81133580e+02 3.93432978e+02 | 9.00512301e+02 9.81133580e+02 3.93432978e+02 2 6.31254124e+01 -6.60138702e+01 2.98678778e+01 | 6.31254124e+01 -6.60138702e+01 2.98678778e+01 3 -5.50418296e+02 1.41748339e+03 -1.34316399e+03 | -5.50418296e+02 1.41748339e+03 -1.34316399e+03 4 -4.13219417e+02 -2.33260310e+03 9.19863135e+02 | -4.13219417e+02 -2.33260310e+03 9.19863135e+02 5 9.00512301e+02 9.81133580e+02 3.93432978e+02 | 9.00512301e+02 9.81133580e+02 3.93432978e+02 6 6.31254124e+01 -6.60138702e+01 2.98678778e+01 | 6.31254124e+01 -6.60138702e+01 2.98678778e+01 7 -5.50418296e+02 1.41748339e+03 -1.34316399e+03 | -5.50418296e+02 1.41748339e+03 -1.34316399e+03 8 -4.13219417e+02 -2.33260310e+03 9.19863135e+02 | -4.13219417e+02 -2.33260310e+03 9.19863135e+02 9 9.00512301e+02 9.81133580e+02 3.93432978e+02 | 9.00512301e+02 9.81133580e+02 3.93432978e+02 10 6.31254124e+01 -6.60138702e+01 2.98678778e+01 | 6.31254124e+01 -6.60138702e+01 2.98678778e+01 11 -5.50418296e+02 1.41748339e+03 -1.34316399e+03 | -5.50418296e+02 1.41748339e+03 -1.34316399e+03 12 -4.13219417e+02 -2.33260310e+03 9.19863135e+02 | -4.13219417e+02 -2.33260310e+03 9.19863135e+02 13 9.00512301e+02 9.81133580e+02 3.93432978e+02 | 9.00512301e+02 9.81133580e+02 3.93432978e+02 14 6.31254124e+01 -6.60138702e+01 2.98678778e+01 | 6.31254124e+01 -6.60138702e+01 2.98678778e+01 15 -5.50418296e+02 1.41748339e+03 -1.34316399e+03 | -5.50418296e+02 1.41748339e+03 -1.34316399e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = TFF (Configuration in file "config-P-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1413.087408206196 2^p V(r_1,...,r_N) = 1413.0874082061962 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.40375450e+03 -8.11022179e+02 -2.31763382e+03 | -2.40375450e+03 -8.11022179e+02 -2.31763382e+03 1 4.63616652e+02 2.12080305e+03 -2.32252708e+03 | 4.63616652e+02 2.12080305e+03 -2.32252708e+03 2 1.85163272e+03 -1.62176278e+03 4.30649834e+03 | 1.85163272e+03 -1.62176278e+03 4.30649834e+03 3 8.85051208e+01 3.11981907e+02 3.33662565e+02 | 8.85051208e+01 3.11981907e+02 3.33662565e+02 4 -2.40375450e+03 -8.11022179e+02 -2.31763382e+03 | -2.40375450e+03 -8.11022179e+02 -2.31763382e+03 5 4.63616652e+02 2.12080305e+03 -2.32252708e+03 | 4.63616652e+02 2.12080305e+03 -2.32252708e+03 6 1.85163272e+03 -1.62176278e+03 4.30649834e+03 | 1.85163272e+03 -1.62176278e+03 4.30649834e+03 7 8.85051208e+01 3.11981907e+02 3.33662565e+02 | 8.85051208e+01 3.11981907e+02 3.33662565e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = FTT (Configuration in file "config-P-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1129.8054601453405 2^p V(r_1,...,r_N) = 1129.8054601453364 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.23743594e+03 9.87696813e+02 -6.60003332e+02 | -1.23743594e+03 9.87696813e+02 -6.60003332e+02 1 7.53433844e+02 -9.62162506e+02 -5.41666073e+02 | 7.53433844e+02 -9.62162506e+02 -5.41666073e+02 2 1.01892369e+03 7.51717361e+02 7.75924115e+02 | 1.01892369e+03 7.51717361e+02 7.75924115e+02 3 -5.34921598e+02 -7.77251668e+02 4.25745289e+02 | -5.34921598e+02 -7.77251668e+02 4.25745289e+02 4 -1.23743594e+03 9.87696813e+02 -6.60003332e+02 | -1.23743594e+03 9.87696813e+02 -6.60003332e+02 5 7.53433844e+02 -9.62162506e+02 -5.41666073e+02 | 7.53433844e+02 -9.62162506e+02 -5.41666073e+02 6 1.01892369e+03 7.51717361e+02 7.75924115e+02 | 1.01892369e+03 7.51717361e+02 7.75924115e+02 7 -5.34921598e+02 -7.77251668e+02 4.25745289e+02 | -5.34921598e+02 -7.77251668e+02 4.25745289e+02 8 -1.23743594e+03 9.87696813e+02 -6.60003332e+02 | -1.23743594e+03 9.87696813e+02 -6.60003332e+02 9 7.53433844e+02 -9.62162506e+02 -5.41666073e+02 | 7.53433844e+02 -9.62162506e+02 -5.41666073e+02 10 1.01892369e+03 7.51717361e+02 7.75924115e+02 | 1.01892369e+03 7.51717361e+02 7.75924115e+02 11 -5.34921598e+02 -7.77251668e+02 4.25745289e+02 | -5.34921598e+02 -7.77251668e+02 4.25745289e+02 12 -1.23743594e+03 9.87696813e+02 -6.60003332e+02 | -1.23743594e+03 9.87696813e+02 -6.60003332e+02 13 7.53433844e+02 -9.62162506e+02 -5.41666073e+02 | 7.53433844e+02 -9.62162506e+02 -5.41666073e+02 14 1.01892369e+03 7.51717361e+02 7.75924115e+02 | 1.01892369e+03 7.51717361e+02 7.75924115e+02 15 -5.34921598e+02 -7.77251668e+02 4.25745289e+02 | -5.34921598e+02 -7.77251668e+02 4.25745289e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = FTF (Configuration in file "config-P-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12.351377874011408 2^p V(r_1,...,r_N) = 12.3513778740114 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.16545248e+02 4.18027782e+01 -1.31103929e+02 | -1.16545248e+02 4.18027782e+01 -1.31103929e+02 1 4.24904617e+01 -1.92208573e+02 -2.04882676e+02 | 4.24904617e+01 -1.92208573e+02 -2.04882676e+02 2 2.21053465e+02 2.92393709e+02 2.80351969e+02 | 2.21053465e+02 2.92393709e+02 2.80351969e+02 3 -1.46998679e+02 -1.41987914e+02 5.56346357e+01 | -1.46998679e+02 -1.41987914e+02 5.56346357e+01 4 -1.16545248e+02 4.18027782e+01 -1.31103929e+02 | -1.16545248e+02 4.18027782e+01 -1.31103929e+02 5 4.24904617e+01 -1.92208573e+02 -2.04882676e+02 | 4.24904617e+01 -1.92208573e+02 -2.04882676e+02 6 2.21053465e+02 2.92393709e+02 2.80351969e+02 | 2.21053465e+02 2.92393709e+02 2.80351969e+02 7 -1.46998679e+02 -1.41987914e+02 5.56346357e+01 | -1.46998679e+02 -1.41987914e+02 5.56346357e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = FFT (Configuration in file "config-P-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1762.8810637673112 2^p V(r_1,...,r_N) = 1762.881063767312 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.98449538e+02 -4.59958201e+02 -1.92741629e+02 | -3.98449538e+02 -4.59958201e+02 -1.92741629e+02 1 2.28536746e+03 2.78853862e+03 -5.10857977e+03 | 2.28536746e+03 2.78853862e+03 -5.10857977e+03 2 9.13400102e+02 -3.00875280e+03 2.80038260e+03 | 9.13400102e+02 -3.00875280e+03 2.80038260e+03 3 -2.80031802e+03 6.80172378e+02 2.50093880e+03 | -2.80031802e+03 6.80172378e+02 2.50093880e+03 4 -3.98449538e+02 -4.59958201e+02 -1.92741629e+02 | -3.98449538e+02 -4.59958201e+02 -1.92741629e+02 5 2.28536746e+03 2.78853862e+03 -5.10857977e+03 | 2.28536746e+03 2.78853862e+03 -5.10857977e+03 6 9.13400102e+02 -3.00875280e+03 2.80038260e+03 | 9.13400102e+02 -3.00875280e+03 2.80038260e+03 7 -2.80031802e+03 6.80172378e+02 2.50093880e+03 | -2.80031802e+03 6.80172378e+02 2.50093880e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pa, PBC = TTT (Configuration in file "config-Pa-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1074859.1572365586 2^p V(r_1,...,r_N) = 1074859.157236464 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.18310385e+05 -1.01020061e+05 1.72850757e+05 | -1.18310385e+05 -1.01020061e+05 1.72850757e+05 1 6.14208308e+04 4.94044793e+04 1.15740319e+05 | 6.14208308e+04 4.94044793e+04 1.15740319e+05 2 2.46270730e+05 -1.75862453e+05 -1.41235807e+05 | 2.46270730e+05 -1.75862453e+05 -1.41235807e+05 3 -1.89381176e+05 2.27478034e+05 -1.47355270e+05 | -1.89381176e+05 2.27478034e+05 -1.47355270e+05 4 -1.18310385e+05 -1.01020061e+05 1.72850757e+05 | -1.18310385e+05 -1.01020061e+05 1.72850757e+05 5 6.14208308e+04 4.94044793e+04 1.15740319e+05 | 6.14208308e+04 4.94044793e+04 1.15740319e+05 6 2.46270730e+05 -1.75862453e+05 -1.41235807e+05 | 2.46270730e+05 -1.75862453e+05 -1.41235807e+05 7 -1.89381176e+05 2.27478034e+05 -1.47355270e+05 | -1.89381176e+05 2.27478034e+05 -1.47355270e+05 8 -1.18310385e+05 -1.01020061e+05 1.72850757e+05 | -1.18310385e+05 -1.01020061e+05 1.72850757e+05 9 6.14208308e+04 4.94044793e+04 1.15740319e+05 | 6.14208308e+04 4.94044793e+04 1.15740319e+05 10 2.46270730e+05 -1.75862453e+05 -1.41235807e+05 | 2.46270730e+05 -1.75862453e+05 -1.41235807e+05 11 -1.89381176e+05 2.27478034e+05 -1.47355270e+05 | -1.89381176e+05 2.27478034e+05 -1.47355270e+05 12 -1.18310385e+05 -1.01020061e+05 1.72850757e+05 | -1.18310385e+05 -1.01020061e+05 1.72850757e+05 13 6.14208308e+04 4.94044793e+04 1.15740319e+05 | 6.14208308e+04 4.94044793e+04 1.15740319e+05 14 2.46270730e+05 -1.75862453e+05 -1.41235807e+05 | 2.46270730e+05 -1.75862453e+05 -1.41235807e+05 15 -1.89381176e+05 2.27478034e+05 -1.47355270e+05 | -1.89381176e+05 2.27478034e+05 -1.47355270e+05 16 -1.18310385e+05 -1.01020061e+05 1.72850757e+05 | -1.18310385e+05 -1.01020061e+05 1.72850757e+05 17 6.14208308e+04 4.94044793e+04 1.15740319e+05 | 6.14208308e+04 4.94044793e+04 1.15740319e+05 18 2.46270730e+05 -1.75862453e+05 -1.41235807e+05 | 2.46270730e+05 -1.75862453e+05 -1.41235807e+05 19 -1.89381176e+05 2.27478034e+05 -1.47355270e+05 | -1.89381176e+05 2.27478034e+05 -1.47355270e+05 20 -1.18310385e+05 -1.01020061e+05 1.72850757e+05 | -1.18310385e+05 -1.01020061e+05 1.72850757e+05 21 6.14208308e+04 4.94044793e+04 1.15740319e+05 | 6.14208308e+04 4.94044793e+04 1.15740319e+05 22 2.46270730e+05 -1.75862453e+05 -1.41235807e+05 | 2.46270730e+05 -1.75862453e+05 -1.41235807e+05 23 -1.89381176e+05 2.27478034e+05 -1.47355270e+05 | -1.89381176e+05 2.27478034e+05 -1.47355270e+05 24 -1.18310385e+05 -1.01020061e+05 1.72850757e+05 | -1.18310385e+05 -1.01020061e+05 1.72850757e+05 25 6.14208308e+04 4.94044793e+04 1.15740319e+05 | 6.14208308e+04 4.94044793e+04 1.15740319e+05 26 2.46270730e+05 -1.75862453e+05 -1.41235807e+05 | 2.46270730e+05 -1.75862453e+05 -1.41235807e+05 27 -1.89381176e+05 2.27478034e+05 -1.47355270e+05 | -1.89381176e+05 2.27478034e+05 -1.47355270e+05 28 -1.18310385e+05 -1.01020061e+05 1.72850757e+05 | -1.18310385e+05 -1.01020061e+05 1.72850757e+05 29 6.14208308e+04 4.94044793e+04 1.15740319e+05 | 6.14208308e+04 4.94044793e+04 1.15740319e+05 30 2.46270730e+05 -1.75862453e+05 -1.41235807e+05 | 2.46270730e+05 -1.75862453e+05 -1.41235807e+05 31 -1.89381176e+05 2.27478034e+05 -1.47355270e+05 | -1.89381176e+05 2.27478034e+05 -1.47355270e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pa, PBC = TTF (Configuration in file "config-Pa-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 289010.81516682135 2^p V(r_1,...,r_N) = 289010.81516682357 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.59244496e+04 9.49881656e+04 -4.74085422e+04 | -5.59244496e+04 9.49881656e+04 -4.74085422e+04 1 8.15705796e+04 -9.00354503e+04 -6.88051827e+04 | 8.15705796e+04 -9.00354503e+04 -6.88051827e+04 2 7.98294586e+04 -5.78614421e+04 4.82317980e+04 | 7.98294586e+04 -5.78614421e+04 4.82317980e+04 3 -1.05475589e+05 5.29087269e+04 6.79819269e+04 | -1.05475589e+05 5.29087269e+04 6.79819269e+04 4 -5.59244496e+04 9.49881656e+04 -4.74085422e+04 | -5.59244496e+04 9.49881656e+04 -4.74085422e+04 5 8.15705796e+04 -9.00354503e+04 -6.88051827e+04 | 8.15705796e+04 -9.00354503e+04 -6.88051827e+04 6 7.98294586e+04 -5.78614421e+04 4.82317980e+04 | 7.98294586e+04 -5.78614421e+04 4.82317980e+04 7 -1.05475589e+05 5.29087269e+04 6.79819269e+04 | -1.05475589e+05 5.29087269e+04 6.79819269e+04 8 -5.59244496e+04 9.49881656e+04 -4.74085422e+04 | -5.59244496e+04 9.49881656e+04 -4.74085422e+04 9 8.15705796e+04 -9.00354503e+04 -6.88051827e+04 | 8.15705796e+04 -9.00354503e+04 -6.88051827e+04 10 7.98294586e+04 -5.78614421e+04 4.82317980e+04 | 7.98294586e+04 -5.78614421e+04 4.82317980e+04 11 -1.05475589e+05 5.29087269e+04 6.79819269e+04 | -1.05475589e+05 5.29087269e+04 6.79819269e+04 12 -5.59244496e+04 9.49881656e+04 -4.74085422e+04 | -5.59244496e+04 9.49881656e+04 -4.74085422e+04 13 8.15705796e+04 -9.00354503e+04 -6.88051827e+04 | 8.15705796e+04 -9.00354503e+04 -6.88051827e+04 14 7.98294586e+04 -5.78614421e+04 4.82317980e+04 | 7.98294586e+04 -5.78614421e+04 4.82317980e+04 15 -1.05475589e+05 5.29087269e+04 6.79819269e+04 | -1.05475589e+05 5.29087269e+04 6.79819269e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pa, PBC = TFT (Configuration in file "config-Pa-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 538711.0007021326 2^p V(r_1,...,r_N) = 538711.0007021312 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.61021692e+04 -8.19968425e+04 -2.31368615e+04 | 7.61021692e+04 -8.19968425e+04 -2.31368615e+04 1 -1.81421005e+05 4.04741381e+05 -4.26898922e+05 | -1.81421005e+05 4.04741381e+05 -4.26898922e+05 2 -2.41018855e+04 -4.06213720e+05 3.36372368e+05 | -2.41018855e+04 -4.06213720e+05 3.36372368e+05 3 1.29420722e+05 8.34691812e+04 1.13663416e+05 | 1.29420722e+05 8.34691812e+04 1.13663416e+05 4 7.61021692e+04 -8.19968425e+04 -2.31368615e+04 | 7.61021692e+04 -8.19968425e+04 -2.31368615e+04 5 -1.81421005e+05 4.04741381e+05 -4.26898922e+05 | -1.81421005e+05 4.04741381e+05 -4.26898922e+05 6 -2.41018855e+04 -4.06213720e+05 3.36372368e+05 | -2.41018855e+04 -4.06213720e+05 3.36372368e+05 7 1.29420722e+05 8.34691812e+04 1.13663416e+05 | 1.29420722e+05 8.34691812e+04 1.13663416e+05 8 7.61021692e+04 -8.19968425e+04 -2.31368615e+04 | 7.61021692e+04 -8.19968425e+04 -2.31368615e+04 9 -1.81421005e+05 4.04741381e+05 -4.26898922e+05 | -1.81421005e+05 4.04741381e+05 -4.26898922e+05 10 -2.41018855e+04 -4.06213720e+05 3.36372368e+05 | -2.41018855e+04 -4.06213720e+05 3.36372368e+05 11 1.29420722e+05 8.34691812e+04 1.13663416e+05 | 1.29420722e+05 8.34691812e+04 1.13663416e+05 12 7.61021692e+04 -8.19968425e+04 -2.31368615e+04 | 7.61021692e+04 -8.19968425e+04 -2.31368615e+04 13 -1.81421005e+05 4.04741381e+05 -4.26898922e+05 | -1.81421005e+05 4.04741381e+05 -4.26898922e+05 14 -2.41018855e+04 -4.06213720e+05 3.36372368e+05 | -2.41018855e+04 -4.06213720e+05 3.36372368e+05 15 1.29420722e+05 8.34691812e+04 1.13663416e+05 | 1.29420722e+05 8.34691812e+04 1.13663416e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pa, PBC = TFF (Configuration in file "config-Pa-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 136899.7210649163 2^p V(r_1,...,r_N) = 136899.72106491632 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.80907770e+04 -1.37021949e+05 -1.08662877e+05 | 1.80907770e+04 -1.37021949e+05 -1.08662877e+05 1 -2.36860228e+04 5.92503777e+04 -6.20350818e+04 | -2.36860228e+04 5.92503777e+04 -6.20350818e+04 2 -7.78611102e+04 -9.22288801e+04 5.25703333e+04 | -7.78611102e+04 -9.22288801e+04 5.25703333e+04 3 8.34563560e+04 1.70000452e+05 1.18127625e+05 | 8.34563560e+04 1.70000452e+05 1.18127625e+05 4 1.80907770e+04 -1.37021949e+05 -1.08662877e+05 | 1.80907770e+04 -1.37021949e+05 -1.08662877e+05 5 -2.36860228e+04 5.92503777e+04 -6.20350818e+04 | -2.36860228e+04 5.92503777e+04 -6.20350818e+04 6 -7.78611102e+04 -9.22288801e+04 5.25703333e+04 | -7.78611102e+04 -9.22288801e+04 5.25703333e+04 7 8.34563560e+04 1.70000452e+05 1.18127625e+05 | 8.34563560e+04 1.70000452e+05 1.18127625e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pa, PBC = FTT (Configuration in file "config-Pa-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 273946.99335192575 2^p V(r_1,...,r_N) = 273946.9933519292 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.25578408e+04 5.27709398e+04 4.95413047e+04 | -5.25578408e+04 5.27709398e+04 4.95413047e+04 1 6.75287970e+04 3.36927949e+04 -8.10068052e+04 | 6.75287970e+04 3.36927949e+04 -8.10068052e+04 2 6.35672953e+04 -1.48642063e+04 6.18371419e+04 | 6.35672953e+04 -1.48642063e+04 6.18371419e+04 3 -7.85382514e+04 -7.15995284e+04 -3.03716414e+04 | -7.85382514e+04 -7.15995284e+04 -3.03716414e+04 4 -5.25578408e+04 5.27709398e+04 4.95413047e+04 | -5.25578408e+04 5.27709398e+04 4.95413047e+04 5 6.75287970e+04 3.36927949e+04 -8.10068052e+04 | 6.75287970e+04 3.36927949e+04 -8.10068052e+04 6 6.35672953e+04 -1.48642063e+04 6.18371419e+04 | 6.35672953e+04 -1.48642063e+04 6.18371419e+04 7 -7.85382514e+04 -7.15995284e+04 -3.03716414e+04 | -7.85382514e+04 -7.15995284e+04 -3.03716414e+04 8 -5.25578408e+04 5.27709398e+04 4.95413047e+04 | -5.25578408e+04 5.27709398e+04 4.95413047e+04 9 6.75287970e+04 3.36927949e+04 -8.10068052e+04 | 6.75287970e+04 3.36927949e+04 -8.10068052e+04 10 6.35672953e+04 -1.48642063e+04 6.18371419e+04 | 6.35672953e+04 -1.48642063e+04 6.18371419e+04 11 -7.85382514e+04 -7.15995284e+04 -3.03716414e+04 | -7.85382514e+04 -7.15995284e+04 -3.03716414e+04 12 -5.25578408e+04 5.27709398e+04 4.95413047e+04 | -5.25578408e+04 5.27709398e+04 4.95413047e+04 13 6.75287970e+04 3.36927949e+04 -8.10068052e+04 | 6.75287970e+04 3.36927949e+04 -8.10068052e+04 14 6.35672953e+04 -1.48642063e+04 6.18371419e+04 | 6.35672953e+04 -1.48642063e+04 6.18371419e+04 15 -7.85382514e+04 -7.15995284e+04 -3.03716414e+04 | -7.85382514e+04 -7.15995284e+04 -3.03716414e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pa, PBC = FTF (Configuration in file "config-Pa-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 530659.2569838581 2^p V(r_1,...,r_N) = 530659.2569838578 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.10799271e+05 -6.99277494e+04 -9.30182248e+05 | -9.10799271e+05 -6.99277494e+04 -9.30182248e+05 1 1.44875692e+05 9.53132164e+04 -1.70106622e+05 | 1.44875692e+05 9.53132164e+04 -1.70106622e+05 2 1.01135483e+06 -2.59687822e+05 9.09265255e+05 | 1.01135483e+06 -2.59687822e+05 9.09265255e+05 3 -2.45431247e+05 2.34302355e+05 1.91023615e+05 | -2.45431247e+05 2.34302355e+05 1.91023615e+05 4 -9.10799271e+05 -6.99277494e+04 -9.30182248e+05 | -9.10799271e+05 -6.99277494e+04 -9.30182248e+05 5 1.44875692e+05 9.53132164e+04 -1.70106622e+05 | 1.44875692e+05 9.53132164e+04 -1.70106622e+05 6 1.01135483e+06 -2.59687822e+05 9.09265255e+05 | 1.01135483e+06 -2.59687822e+05 9.09265255e+05 7 -2.45431247e+05 2.34302355e+05 1.91023615e+05 | -2.45431247e+05 2.34302355e+05 1.91023615e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pa, PBC = FFT (Configuration in file "config-Pa-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 274419.4077075529 2^p V(r_1,...,r_N) = 274419.40770755307 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.83040897e+04 -1.97893324e+05 -1.31747380e+05 | -8.83040897e+04 -1.97893324e+05 -1.31747380e+05 1 7.93642995e+04 4.30370850e+05 2.95075678e+05 | 7.93642995e+04 4.30370850e+05 2.95075678e+05 2 6.29511528e+04 -4.52008631e+05 -3.18375610e+05 | 6.29511528e+04 -4.52008631e+05 -3.18375610e+05 3 -5.40113627e+04 2.19531105e+05 1.55047312e+05 | -5.40113627e+04 2.19531105e+05 1.55047312e+05 4 -8.83040897e+04 -1.97893324e+05 -1.31747380e+05 | -8.83040897e+04 -1.97893324e+05 -1.31747380e+05 5 7.93642995e+04 4.30370850e+05 2.95075678e+05 | 7.93642995e+04 4.30370850e+05 2.95075678e+05 6 6.29511528e+04 -4.52008631e+05 -3.18375610e+05 | 6.29511528e+04 -4.52008631e+05 -3.18375610e+05 7 -5.40113627e+04 2.19531105e+05 1.55047312e+05 | -5.40113627e+04 2.19531105e+05 1.55047312e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = TTT (Configuration in file "config-Pb-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 20523.06632855042 2^p V(r_1,...,r_N) = 20523.06632855009 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.77135330e+02 7.96895437e+03 -7.89438988e+03 | -7.77135330e+02 7.96895437e+03 -7.89438988e+03 1 8.69326929e+02 -1.64258484e+03 -1.48154530e+03 | 8.69326929e+02 -1.64258484e+03 -1.48154530e+03 2 -2.64533601e+02 -4.49001284e+02 1.41133708e+03 | -2.64533601e+02 -4.49001284e+02 1.41133708e+03 3 1.72342003e+02 -5.87736825e+03 7.96459810e+03 | 1.72342003e+02 -5.87736825e+03 7.96459810e+03 4 -7.77135330e+02 7.96895437e+03 -7.89438988e+03 | -7.77135330e+02 7.96895437e+03 -7.89438988e+03 5 8.69326929e+02 -1.64258484e+03 -1.48154530e+03 | 8.69326929e+02 -1.64258484e+03 -1.48154530e+03 6 -2.64533601e+02 -4.49001284e+02 1.41133708e+03 | -2.64533601e+02 -4.49001284e+02 1.41133708e+03 7 1.72342003e+02 -5.87736825e+03 7.96459810e+03 | 1.72342003e+02 -5.87736825e+03 7.96459810e+03 8 -7.77135330e+02 7.96895437e+03 -7.89438988e+03 | -7.77135330e+02 7.96895437e+03 -7.89438988e+03 9 8.69326929e+02 -1.64258484e+03 -1.48154530e+03 | 8.69326929e+02 -1.64258484e+03 -1.48154530e+03 10 -2.64533601e+02 -4.49001284e+02 1.41133708e+03 | -2.64533601e+02 -4.49001284e+02 1.41133708e+03 11 1.72342003e+02 -5.87736825e+03 7.96459810e+03 | 1.72342003e+02 -5.87736825e+03 7.96459810e+03 12 -7.77135330e+02 7.96895437e+03 -7.89438988e+03 | -7.77135330e+02 7.96895437e+03 -7.89438988e+03 13 8.69326929e+02 -1.64258484e+03 -1.48154530e+03 | 8.69326929e+02 -1.64258484e+03 -1.48154530e+03 14 -2.64533601e+02 -4.49001284e+02 1.41133708e+03 | -2.64533601e+02 -4.49001284e+02 1.41133708e+03 15 1.72342003e+02 -5.87736825e+03 7.96459810e+03 | 1.72342003e+02 -5.87736825e+03 7.96459810e+03 16 -7.77135330e+02 7.96895437e+03 -7.89438988e+03 | -7.77135330e+02 7.96895437e+03 -7.89438988e+03 17 8.69326929e+02 -1.64258484e+03 -1.48154530e+03 | 8.69326929e+02 -1.64258484e+03 -1.48154530e+03 18 -2.64533601e+02 -4.49001284e+02 1.41133708e+03 | -2.64533601e+02 -4.49001284e+02 1.41133708e+03 19 1.72342003e+02 -5.87736825e+03 7.96459810e+03 | 1.72342003e+02 -5.87736825e+03 7.96459810e+03 20 -7.77135330e+02 7.96895437e+03 -7.89438988e+03 | -7.77135330e+02 7.96895437e+03 -7.89438988e+03 21 8.69326929e+02 -1.64258484e+03 -1.48154530e+03 | 8.69326929e+02 -1.64258484e+03 -1.48154530e+03 22 -2.64533601e+02 -4.49001284e+02 1.41133708e+03 | -2.64533601e+02 -4.49001284e+02 1.41133708e+03 23 1.72342003e+02 -5.87736825e+03 7.96459810e+03 | 1.72342003e+02 -5.87736825e+03 7.96459810e+03 24 -7.77135330e+02 7.96895437e+03 -7.89438988e+03 | -7.77135330e+02 7.96895437e+03 -7.89438988e+03 25 8.69326929e+02 -1.64258484e+03 -1.48154530e+03 | 8.69326929e+02 -1.64258484e+03 -1.48154530e+03 26 -2.64533601e+02 -4.49001284e+02 1.41133708e+03 | -2.64533601e+02 -4.49001284e+02 1.41133708e+03 27 1.72342003e+02 -5.87736825e+03 7.96459810e+03 | 1.72342003e+02 -5.87736825e+03 7.96459810e+03 28 -7.77135330e+02 7.96895437e+03 -7.89438988e+03 | -7.77135330e+02 7.96895437e+03 -7.89438988e+03 29 8.69326929e+02 -1.64258484e+03 -1.48154530e+03 | 8.69326929e+02 -1.64258484e+03 -1.48154530e+03 30 -2.64533601e+02 -4.49001284e+02 1.41133708e+03 | -2.64533601e+02 -4.49001284e+02 1.41133708e+03 31 1.72342003e+02 -5.87736825e+03 7.96459810e+03 | 1.72342003e+02 -5.87736825e+03 7.96459810e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = TTF (Configuration in file "config-Pb-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5558.127199006603 2^p V(r_1,...,r_N) = 5558.127199006583 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.16397719e+03 2.51907844e+03 -2.01730834e+03 | -3.16397719e+03 2.51907844e+03 -2.01730834e+03 1 3.00031535e+03 -1.95878131e+03 -7.46936927e+02 | 3.00031535e+03 -1.95878131e+03 -7.46936927e+02 2 1.41707143e+03 7.29367461e+02 1.38275357e+03 | 1.41707143e+03 7.29367461e+02 1.38275357e+03 3 -1.25340959e+03 -1.28966459e+03 1.38149170e+03 | -1.25340959e+03 -1.28966459e+03 1.38149170e+03 4 -3.16397719e+03 2.51907844e+03 -2.01730834e+03 | -3.16397719e+03 2.51907844e+03 -2.01730834e+03 5 3.00031535e+03 -1.95878131e+03 -7.46936927e+02 | 3.00031535e+03 -1.95878131e+03 -7.46936927e+02 6 1.41707143e+03 7.29367461e+02 1.38275357e+03 | 1.41707143e+03 7.29367461e+02 1.38275357e+03 7 -1.25340959e+03 -1.28966459e+03 1.38149170e+03 | -1.25340959e+03 -1.28966459e+03 1.38149170e+03 8 -3.16397719e+03 2.51907844e+03 -2.01730834e+03 | -3.16397719e+03 2.51907844e+03 -2.01730834e+03 9 3.00031535e+03 -1.95878131e+03 -7.46936927e+02 | 3.00031535e+03 -1.95878131e+03 -7.46936927e+02 10 1.41707143e+03 7.29367461e+02 1.38275357e+03 | 1.41707143e+03 7.29367461e+02 1.38275357e+03 11 -1.25340959e+03 -1.28966459e+03 1.38149170e+03 | -1.25340959e+03 -1.28966459e+03 1.38149170e+03 12 -3.16397719e+03 2.51907844e+03 -2.01730834e+03 | -3.16397719e+03 2.51907844e+03 -2.01730834e+03 13 3.00031535e+03 -1.95878131e+03 -7.46936927e+02 | 3.00031535e+03 -1.95878131e+03 -7.46936927e+02 14 1.41707143e+03 7.29367461e+02 1.38275357e+03 | 1.41707143e+03 7.29367461e+02 1.38275357e+03 15 -1.25340959e+03 -1.28966459e+03 1.38149170e+03 | -1.25340959e+03 -1.28966459e+03 1.38149170e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = TFT (Configuration in file "config-Pb-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5842.174799992348 2^p V(r_1,...,r_N) = 5842.174799992339 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.37589535e+03 -2.77751423e+03 6.69852622e+02 | -2.37589535e+03 -2.77751423e+03 6.69852622e+02 1 1.21119700e+03 3.62758135e+03 2.11853354e+03 | 1.21119700e+03 3.62758135e+03 2.11853354e+03 2 2.25359093e+02 -2.07112796e+03 -1.48868628e+03 | 2.25359093e+02 -2.07112796e+03 -1.48868628e+03 3 9.39339250e+02 1.22106085e+03 -1.29969988e+03 | 9.39339250e+02 1.22106085e+03 -1.29969988e+03 4 -2.37589535e+03 -2.77751423e+03 6.69852622e+02 | -2.37589535e+03 -2.77751423e+03 6.69852622e+02 5 1.21119700e+03 3.62758135e+03 2.11853354e+03 | 1.21119700e+03 3.62758135e+03 2.11853354e+03 6 2.25359093e+02 -2.07112796e+03 -1.48868628e+03 | 2.25359093e+02 -2.07112796e+03 -1.48868628e+03 7 9.39339250e+02 1.22106085e+03 -1.29969988e+03 | 9.39339250e+02 1.22106085e+03 -1.29969988e+03 8 -2.37589535e+03 -2.77751423e+03 6.69852622e+02 | -2.37589535e+03 -2.77751423e+03 6.69852622e+02 9 1.21119700e+03 3.62758135e+03 2.11853354e+03 | 1.21119700e+03 3.62758135e+03 2.11853354e+03 10 2.25359093e+02 -2.07112796e+03 -1.48868628e+03 | 2.25359093e+02 -2.07112796e+03 -1.48868628e+03 11 9.39339250e+02 1.22106085e+03 -1.29969988e+03 | 9.39339250e+02 1.22106085e+03 -1.29969988e+03 12 -2.37589535e+03 -2.77751423e+03 6.69852622e+02 | -2.37589535e+03 -2.77751423e+03 6.69852622e+02 13 1.21119700e+03 3.62758135e+03 2.11853354e+03 | 1.21119700e+03 3.62758135e+03 2.11853354e+03 14 2.25359093e+02 -2.07112796e+03 -1.48868628e+03 | 2.25359093e+02 -2.07112796e+03 -1.48868628e+03 15 9.39339250e+02 1.22106085e+03 -1.29969988e+03 | 9.39339250e+02 1.22106085e+03 -1.29969988e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = TFF (Configuration in file "config-Pb-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 974.4163389397015 2^p V(r_1,...,r_N) = 974.416338939701 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.21022070e+02 -7.14911255e+02 -7.23721221e+02 | -5.21022070e+02 -7.14911255e+02 -7.23721221e+02 1 -9.76534000e+01 4.83003579e+02 -8.67219343e+02 | -9.76534000e+01 4.83003579e+02 -8.67219343e+02 2 4.08642214e+02 -4.71450824e+02 7.69494439e+02 | 4.08642214e+02 -4.71450824e+02 7.69494439e+02 3 2.10033257e+02 7.03358500e+02 8.21446125e+02 | 2.10033257e+02 7.03358500e+02 8.21446125e+02 4 -5.21022070e+02 -7.14911255e+02 -7.23721221e+02 | -5.21022070e+02 -7.14911255e+02 -7.23721221e+02 5 -9.76534000e+01 4.83003579e+02 -8.67219343e+02 | -9.76534000e+01 4.83003579e+02 -8.67219343e+02 6 4.08642214e+02 -4.71450824e+02 7.69494439e+02 | 4.08642214e+02 -4.71450824e+02 7.69494439e+02 7 2.10033257e+02 7.03358500e+02 8.21446125e+02 | 2.10033257e+02 7.03358500e+02 8.21446125e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = FTT (Configuration in file "config-Pb-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12264.016845798913 2^p V(r_1,...,r_N) = 12264.0168457988 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.23191612e+04 8.75762389e+03 -1.33329206e+03 | -1.23191612e+04 8.75762389e+03 -1.33329206e+03 1 1.11753907e+04 -8.53141868e+03 -1.01962727e+03 | 1.11753907e+04 -8.53141868e+03 -1.01962727e+03 2 3.15462616e+03 1.67970379e+03 2.05454840e+03 | 3.15462616e+03 1.67970379e+03 2.05454840e+03 3 -2.01085568e+03 -1.90590900e+03 2.98370927e+02 | -2.01085568e+03 -1.90590900e+03 2.98370927e+02 4 -1.23191612e+04 8.75762389e+03 -1.33329206e+03 | -1.23191612e+04 8.75762389e+03 -1.33329206e+03 5 1.11753907e+04 -8.53141868e+03 -1.01962727e+03 | 1.11753907e+04 -8.53141868e+03 -1.01962727e+03 6 3.15462616e+03 1.67970379e+03 2.05454840e+03 | 3.15462616e+03 1.67970379e+03 2.05454840e+03 7 -2.01085568e+03 -1.90590900e+03 2.98370927e+02 | -2.01085568e+03 -1.90590900e+03 2.98370927e+02 8 -1.23191612e+04 8.75762389e+03 -1.33329206e+03 | -1.23191612e+04 8.75762389e+03 -1.33329206e+03 9 1.11753907e+04 -8.53141868e+03 -1.01962727e+03 | 1.11753907e+04 -8.53141868e+03 -1.01962727e+03 10 3.15462616e+03 1.67970379e+03 2.05454840e+03 | 3.15462616e+03 1.67970379e+03 2.05454840e+03 11 -2.01085568e+03 -1.90590900e+03 2.98370927e+02 | -2.01085568e+03 -1.90590900e+03 2.98370927e+02 12 -1.23191612e+04 8.75762389e+03 -1.33329206e+03 | -1.23191612e+04 8.75762389e+03 -1.33329206e+03 13 1.11753907e+04 -8.53141868e+03 -1.01962727e+03 | 1.11753907e+04 -8.53141868e+03 -1.01962727e+03 14 3.15462616e+03 1.67970379e+03 2.05454840e+03 | 3.15462616e+03 1.67970379e+03 2.05454840e+03 15 -2.01085568e+03 -1.90590900e+03 2.98370927e+02 | -2.01085568e+03 -1.90590900e+03 2.98370927e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = FTF (Configuration in file "config-Pb-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5483.863580396284 2^p V(r_1,...,r_N) = 5483.863580396285 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.92128216e+03 -7.10246700e+02 -4.15914898e+03 | -3.92128216e+03 -7.10246700e+02 -4.15914898e+03 1 2.28795623e+03 1.32458485e+03 -1.30252700e+03 | 2.28795623e+03 1.32458485e+03 -1.30252700e+03 2 9.03793531e+03 7.67712849e+03 3.37533430e+03 | 9.03793531e+03 7.67712849e+03 3.37533430e+03 3 -7.40460938e+03 -8.29146664e+03 2.08634167e+03 | -7.40460938e+03 -8.29146664e+03 2.08634167e+03 4 -3.92128216e+03 -7.10246700e+02 -4.15914898e+03 | -3.92128216e+03 -7.10246700e+02 -4.15914898e+03 5 2.28795623e+03 1.32458485e+03 -1.30252700e+03 | 2.28795623e+03 1.32458485e+03 -1.30252700e+03 6 9.03793531e+03 7.67712849e+03 3.37533430e+03 | 9.03793531e+03 7.67712849e+03 3.37533430e+03 7 -7.40460938e+03 -8.29146664e+03 2.08634167e+03 | -7.40460938e+03 -8.29146664e+03 2.08634167e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = FFT (Configuration in file "config-Pb-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3007.472202009089 2^p V(r_1,...,r_N) = 3007.4722020090867 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.33490260e+03 -4.12701993e+03 -3.11072355e+02 | -4.33490260e+03 -4.12701993e+03 -3.11072355e+02 1 4.09416208e+03 3.92747582e+03 -2.20297206e+03 | 4.09416208e+03 3.92747582e+03 -2.20297206e+03 2 1.70475988e+03 -8.92698401e+02 1.43998888e+03 | 1.70475988e+03 -8.92698401e+02 1.43998888e+03 3 -1.46401936e+03 1.09224251e+03 1.07405553e+03 | -1.46401936e+03 1.09224251e+03 1.07405553e+03 4 -4.33490260e+03 -4.12701993e+03 -3.11072355e+02 | -4.33490260e+03 -4.12701993e+03 -3.11072355e+02 5 4.09416208e+03 3.92747582e+03 -2.20297206e+03 | 4.09416208e+03 3.92747582e+03 -2.20297206e+03 6 1.70475988e+03 -8.92698401e+02 1.43998888e+03 | 1.70475988e+03 -8.92698401e+02 1.43998888e+03 7 -1.46401936e+03 1.09224251e+03 1.07405553e+03 | -1.46401936e+03 1.09224251e+03 1.07405553e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTT (Configuration in file "config-Pd-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 18410.209875188695 2^p V(r_1,...,r_N) = 18410.20987518906 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.95441216e+03 2.82419884e+03 -6.83899022e+03 | -2.95441216e+03 2.82419884e+03 -6.83899022e+03 1 1.41937880e+03 2.00139794e+03 -2.43273744e+03 | 1.41937880e+03 2.00139794e+03 -2.43273744e+03 2 3.16184993e+03 -8.12885885e+02 4.79442184e+03 | 3.16184993e+03 -8.12885885e+02 4.79442184e+03 3 -1.62681657e+03 -4.01271090e+03 4.47730582e+03 | -1.62681657e+03 -4.01271090e+03 4.47730582e+03 4 -2.95441216e+03 2.82419884e+03 -6.83899022e+03 | -2.95441216e+03 2.82419884e+03 -6.83899022e+03 5 1.41937880e+03 2.00139794e+03 -2.43273744e+03 | 1.41937880e+03 2.00139794e+03 -2.43273744e+03 6 3.16184993e+03 -8.12885885e+02 4.79442184e+03 | 3.16184993e+03 -8.12885885e+02 4.79442184e+03 7 -1.62681657e+03 -4.01271090e+03 4.47730582e+03 | -1.62681657e+03 -4.01271090e+03 4.47730582e+03 8 -2.95441216e+03 2.82419884e+03 -6.83899022e+03 | -2.95441216e+03 2.82419884e+03 -6.83899022e+03 9 1.41937880e+03 2.00139794e+03 -2.43273744e+03 | 1.41937880e+03 2.00139794e+03 -2.43273744e+03 10 3.16184993e+03 -8.12885885e+02 4.79442184e+03 | 3.16184993e+03 -8.12885885e+02 4.79442184e+03 11 -1.62681657e+03 -4.01271090e+03 4.47730582e+03 | -1.62681657e+03 -4.01271090e+03 4.47730582e+03 12 -2.95441216e+03 2.82419884e+03 -6.83899022e+03 | -2.95441216e+03 2.82419884e+03 -6.83899022e+03 13 1.41937880e+03 2.00139794e+03 -2.43273744e+03 | 1.41937880e+03 2.00139794e+03 -2.43273744e+03 14 3.16184993e+03 -8.12885885e+02 4.79442184e+03 | 3.16184993e+03 -8.12885885e+02 4.79442184e+03 15 -1.62681657e+03 -4.01271090e+03 4.47730582e+03 | -1.62681657e+03 -4.01271090e+03 4.47730582e+03 16 -2.95441216e+03 2.82419884e+03 -6.83899022e+03 | -2.95441216e+03 2.82419884e+03 -6.83899022e+03 17 1.41937880e+03 2.00139794e+03 -2.43273744e+03 | 1.41937880e+03 2.00139794e+03 -2.43273744e+03 18 3.16184993e+03 -8.12885885e+02 4.79442184e+03 | 3.16184993e+03 -8.12885885e+02 4.79442184e+03 19 -1.62681657e+03 -4.01271090e+03 4.47730582e+03 | -1.62681657e+03 -4.01271090e+03 4.47730582e+03 20 -2.95441216e+03 2.82419884e+03 -6.83899022e+03 | -2.95441216e+03 2.82419884e+03 -6.83899022e+03 21 1.41937880e+03 2.00139794e+03 -2.43273744e+03 | 1.41937880e+03 2.00139794e+03 -2.43273744e+03 22 3.16184993e+03 -8.12885885e+02 4.79442184e+03 | 3.16184993e+03 -8.12885885e+02 4.79442184e+03 23 -1.62681657e+03 -4.01271090e+03 4.47730582e+03 | -1.62681657e+03 -4.01271090e+03 4.47730582e+03 24 -2.95441216e+03 2.82419884e+03 -6.83899022e+03 | -2.95441216e+03 2.82419884e+03 -6.83899022e+03 25 1.41937880e+03 2.00139794e+03 -2.43273744e+03 | 1.41937880e+03 2.00139794e+03 -2.43273744e+03 26 3.16184993e+03 -8.12885885e+02 4.79442184e+03 | 3.16184993e+03 -8.12885885e+02 4.79442184e+03 27 -1.62681657e+03 -4.01271090e+03 4.47730582e+03 | -1.62681657e+03 -4.01271090e+03 4.47730582e+03 28 -2.95441216e+03 2.82419884e+03 -6.83899022e+03 | -2.95441216e+03 2.82419884e+03 -6.83899022e+03 29 1.41937880e+03 2.00139794e+03 -2.43273744e+03 | 1.41937880e+03 2.00139794e+03 -2.43273744e+03 30 3.16184993e+03 -8.12885885e+02 4.79442184e+03 | 3.16184993e+03 -8.12885885e+02 4.79442184e+03 31 -1.62681657e+03 -4.01271090e+03 4.47730582e+03 | -1.62681657e+03 -4.01271090e+03 4.47730582e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTF (Configuration in file "config-Pd-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7040.053173022885 2^p V(r_1,...,r_N) = 7040.053173022883 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.97148034e+03 3.26949621e+03 -4.65663656e+03 | -1.97148034e+03 3.26949621e+03 -4.65663656e+03 1 1.02941324e+03 -1.38752939e+03 -2.22646541e+03 | 1.02941324e+03 -1.38752939e+03 -2.22646541e+03 2 1.94957382e+03 1.39724820e+03 3.05747064e+03 | 1.94957382e+03 1.39724820e+03 3.05747064e+03 3 -1.00750672e+03 -3.27921501e+03 3.82563133e+03 | -1.00750672e+03 -3.27921501e+03 3.82563133e+03 4 -1.97148034e+03 3.26949621e+03 -4.65663656e+03 | -1.97148034e+03 3.26949621e+03 -4.65663656e+03 5 1.02941324e+03 -1.38752939e+03 -2.22646541e+03 | 1.02941324e+03 -1.38752939e+03 -2.22646541e+03 6 1.94957382e+03 1.39724820e+03 3.05747064e+03 | 1.94957382e+03 1.39724820e+03 3.05747064e+03 7 -1.00750672e+03 -3.27921501e+03 3.82563133e+03 | -1.00750672e+03 -3.27921501e+03 3.82563133e+03 8 -1.97148034e+03 3.26949621e+03 -4.65663656e+03 | -1.97148034e+03 3.26949621e+03 -4.65663656e+03 9 1.02941324e+03 -1.38752939e+03 -2.22646541e+03 | 1.02941324e+03 -1.38752939e+03 -2.22646541e+03 10 1.94957382e+03 1.39724820e+03 3.05747064e+03 | 1.94957382e+03 1.39724820e+03 3.05747064e+03 11 -1.00750672e+03 -3.27921501e+03 3.82563133e+03 | -1.00750672e+03 -3.27921501e+03 3.82563133e+03 12 -1.97148034e+03 3.26949621e+03 -4.65663656e+03 | -1.97148034e+03 3.26949621e+03 -4.65663656e+03 13 1.02941324e+03 -1.38752939e+03 -2.22646541e+03 | 1.02941324e+03 -1.38752939e+03 -2.22646541e+03 14 1.94957382e+03 1.39724820e+03 3.05747064e+03 | 1.94957382e+03 1.39724820e+03 3.05747064e+03 15 -1.00750672e+03 -3.27921501e+03 3.82563133e+03 | -1.00750672e+03 -3.27921501e+03 3.82563133e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFT (Configuration in file "config-Pd-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2878.9441210929112 2^p V(r_1,...,r_N) = 2878.944121092914 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.76843682e+02 -3.78440990e+02 4.32425923e+01 | 2.76843682e+02 -3.78440990e+02 4.32425923e+01 1 -9.62016080e+02 1.07390121e+03 -1.59647974e+03 | -9.62016080e+02 1.07390121e+03 -1.59647974e+03 2 -1.09064862e+03 -1.91124088e+03 5.77097543e+02 | -1.09064862e+03 -1.91124088e+03 5.77097543e+02 3 1.77582102e+03 1.21578066e+03 9.76139603e+02 | 1.77582102e+03 1.21578066e+03 9.76139603e+02 4 2.76843682e+02 -3.78440990e+02 4.32425923e+01 | 2.76843682e+02 -3.78440990e+02 4.32425923e+01 5 -9.62016080e+02 1.07390121e+03 -1.59647974e+03 | -9.62016080e+02 1.07390121e+03 -1.59647974e+03 6 -1.09064862e+03 -1.91124088e+03 5.77097543e+02 | -1.09064862e+03 -1.91124088e+03 5.77097543e+02 7 1.77582102e+03 1.21578066e+03 9.76139603e+02 | 1.77582102e+03 1.21578066e+03 9.76139603e+02 8 2.76843682e+02 -3.78440990e+02 4.32425923e+01 | 2.76843682e+02 -3.78440990e+02 4.32425923e+01 9 -9.62016080e+02 1.07390121e+03 -1.59647974e+03 | -9.62016080e+02 1.07390121e+03 -1.59647974e+03 10 -1.09064862e+03 -1.91124088e+03 5.77097543e+02 | -1.09064862e+03 -1.91124088e+03 5.77097543e+02 11 1.77582102e+03 1.21578066e+03 9.76139603e+02 | 1.77582102e+03 1.21578066e+03 9.76139603e+02 12 2.76843682e+02 -3.78440990e+02 4.32425923e+01 | 2.76843682e+02 -3.78440990e+02 4.32425923e+01 13 -9.62016080e+02 1.07390121e+03 -1.59647974e+03 | -9.62016080e+02 1.07390121e+03 -1.59647974e+03 14 -1.09064862e+03 -1.91124088e+03 5.77097543e+02 | -1.09064862e+03 -1.91124088e+03 5.77097543e+02 15 1.77582102e+03 1.21578066e+03 9.76139603e+02 | 1.77582102e+03 1.21578066e+03 9.76139603e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFF (Configuration in file "config-Pd-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2305.763463356575 2^p V(r_1,...,r_N) = 2305.763463356573 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.62405449e+03 -2.40481533e+03 -2.15983013e+03 | -1.62405449e+03 -2.40481533e+03 -2.15983013e+03 1 2.11609162e+03 8.98713626e+02 -2.19560032e+03 | 2.11609162e+03 8.98713626e+02 -2.19560032e+03 2 1.67882394e+03 -6.67500951e+02 1.81961292e+03 | 1.67882394e+03 -6.67500951e+02 1.81961292e+03 3 -2.17086107e+03 2.17360265e+03 2.53581753e+03 | -2.17086107e+03 2.17360265e+03 2.53581753e+03 4 -1.62405449e+03 -2.40481533e+03 -2.15983013e+03 | -1.62405449e+03 -2.40481533e+03 -2.15983013e+03 5 2.11609162e+03 8.98713626e+02 -2.19560032e+03 | 2.11609162e+03 8.98713626e+02 -2.19560032e+03 6 1.67882394e+03 -6.67500951e+02 1.81961292e+03 | 1.67882394e+03 -6.67500951e+02 1.81961292e+03 7 -2.17086107e+03 2.17360265e+03 2.53581753e+03 | -2.17086107e+03 2.17360265e+03 2.53581753e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTT (Configuration in file "config-Pd-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3611.0756210611994 2^p V(r_1,...,r_N) = 3611.075621061194 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.88361061e+03 -9.05987990e+02 -1.40885257e+03 | -1.88361061e+03 -9.05987990e+02 -1.40885257e+03 1 1.44801850e+03 5.92843812e+02 -2.66579271e+02 | 1.44801850e+03 5.92843812e+02 -2.66579271e+02 2 1.79315917e+03 -3.72959612e+02 1.10370432e+03 | 1.79315917e+03 -3.72959612e+02 1.10370432e+03 3 -1.35756706e+03 6.86103789e+02 5.71727517e+02 | -1.35756706e+03 6.86103789e+02 5.71727517e+02 4 -1.88361061e+03 -9.05987990e+02 -1.40885257e+03 | -1.88361061e+03 -9.05987990e+02 -1.40885257e+03 5 1.44801850e+03 5.92843812e+02 -2.66579271e+02 | 1.44801850e+03 5.92843812e+02 -2.66579271e+02 6 1.79315917e+03 -3.72959612e+02 1.10370432e+03 | 1.79315917e+03 -3.72959612e+02 1.10370432e+03 7 -1.35756706e+03 6.86103789e+02 5.71727517e+02 | -1.35756706e+03 6.86103789e+02 5.71727517e+02 8 -1.88361061e+03 -9.05987990e+02 -1.40885257e+03 | -1.88361061e+03 -9.05987990e+02 -1.40885257e+03 9 1.44801850e+03 5.92843812e+02 -2.66579271e+02 | 1.44801850e+03 5.92843812e+02 -2.66579271e+02 10 1.79315917e+03 -3.72959612e+02 1.10370432e+03 | 1.79315917e+03 -3.72959612e+02 1.10370432e+03 11 -1.35756706e+03 6.86103789e+02 5.71727517e+02 | -1.35756706e+03 6.86103789e+02 5.71727517e+02 12 -1.88361061e+03 -9.05987990e+02 -1.40885257e+03 | -1.88361061e+03 -9.05987990e+02 -1.40885257e+03 13 1.44801850e+03 5.92843812e+02 -2.66579271e+02 | 1.44801850e+03 5.92843812e+02 -2.66579271e+02 14 1.79315917e+03 -3.72959612e+02 1.10370432e+03 | 1.79315917e+03 -3.72959612e+02 1.10370432e+03 15 -1.35756706e+03 6.86103789e+02 5.71727517e+02 | -1.35756706e+03 6.86103789e+02 5.71727517e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTF (Configuration in file "config-Pd-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14977.64581339311 2^p V(r_1,...,r_N) = 14977.645813393096 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.48872992e+03 -4.55146542e+03 -8.77820664e+03 | -6.48872992e+03 -4.55146542e+03 -8.77820664e+03 1 3.31444884e+03 2.75632700e+03 -1.37313572e+03 | 3.31444884e+03 2.75632700e+03 -1.37313572e+03 2 3.66706427e+04 -3.10806415e+04 5.36497618e+03 | 3.66706427e+04 -3.10806415e+04 5.36497618e+03 3 -3.34963616e+04 3.28757799e+04 4.78636618e+03 | -3.34963616e+04 3.28757799e+04 4.78636618e+03 4 -6.48872992e+03 -4.55146542e+03 -8.77820664e+03 | -6.48872992e+03 -4.55146542e+03 -8.77820664e+03 5 3.31444884e+03 2.75632700e+03 -1.37313572e+03 | 3.31444884e+03 2.75632700e+03 -1.37313572e+03 6 3.66706427e+04 -3.10806415e+04 5.36497618e+03 | 3.66706427e+04 -3.10806415e+04 5.36497618e+03 7 -3.34963616e+04 3.28757799e+04 4.78636618e+03 | -3.34963616e+04 3.28757799e+04 4.78636618e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FFT (Configuration in file "config-Pd-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 880.3774453152789 2^p V(r_1,...,r_N) = 880.3774453152787 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.12677748e+02 -8.77349422e+02 -3.08570351e+02 | -4.12677748e+02 -8.77349422e+02 -3.08570351e+02 1 1.09234577e+03 6.15533100e+02 -7.27995411e+02 | 1.09234577e+03 6.15533100e+02 -7.27995411e+02 2 3.46947561e+02 -3.96263780e+02 6.29418397e+01 | 3.46947561e+02 -3.96263780e+02 6.29418397e+01 3 -1.02661558e+03 6.58080102e+02 9.73623922e+02 | -1.02661558e+03 6.58080102e+02 9.73623922e+02 4 -4.12677748e+02 -8.77349422e+02 -3.08570351e+02 | -4.12677748e+02 -8.77349422e+02 -3.08570351e+02 5 1.09234577e+03 6.15533100e+02 -7.27995411e+02 | 1.09234577e+03 6.15533100e+02 -7.27995411e+02 6 3.46947561e+02 -3.96263780e+02 6.29418397e+01 | 3.46947561e+02 -3.96263780e+02 6.29418397e+01 7 -1.02661558e+03 6.58080102e+02 9.73623922e+02 | -1.02661558e+03 6.58080102e+02 9.73623922e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pm, PBC = TTT (Configuration in file "config-Pm-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4246545.411456212 2^p V(r_1,...,r_N) = 4246545.4114561025 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.43535812e+05 -1.43696045e+06 7.36295267e+05 | 6.43535812e+05 -1.43696045e+06 7.36295267e+05 1 -6.86325673e+05 1.04696847e+06 -2.64021691e+05 | -6.86325673e+05 1.04696847e+06 -2.64021691e+05 2 -2.83170867e+04 -5.66605382e+05 4.42482066e+05 | -2.83170867e+04 -5.66605382e+05 4.42482066e+05 3 7.11069479e+04 9.56597360e+05 -9.14755642e+05 | 7.11069479e+04 9.56597360e+05 -9.14755642e+05 4 6.43535812e+05 -1.43696045e+06 7.36295267e+05 | 6.43535812e+05 -1.43696045e+06 7.36295267e+05 5 -6.86325673e+05 1.04696847e+06 -2.64021691e+05 | -6.86325673e+05 1.04696847e+06 -2.64021691e+05 6 -2.83170867e+04 -5.66605382e+05 4.42482066e+05 | -2.83170867e+04 -5.66605382e+05 4.42482066e+05 7 7.11069479e+04 9.56597360e+05 -9.14755642e+05 | 7.11069479e+04 9.56597360e+05 -9.14755642e+05 8 6.43535812e+05 -1.43696045e+06 7.36295267e+05 | 6.43535812e+05 -1.43696045e+06 7.36295267e+05 9 -6.86325673e+05 1.04696847e+06 -2.64021691e+05 | -6.86325673e+05 1.04696847e+06 -2.64021691e+05 10 -2.83170867e+04 -5.66605382e+05 4.42482066e+05 | -2.83170867e+04 -5.66605382e+05 4.42482066e+05 11 7.11069479e+04 9.56597360e+05 -9.14755642e+05 | 7.11069479e+04 9.56597360e+05 -9.14755642e+05 12 6.43535812e+05 -1.43696045e+06 7.36295267e+05 | 6.43535812e+05 -1.43696045e+06 7.36295267e+05 13 -6.86325673e+05 1.04696847e+06 -2.64021691e+05 | -6.86325673e+05 1.04696847e+06 -2.64021691e+05 14 -2.83170867e+04 -5.66605382e+05 4.42482066e+05 | -2.83170867e+04 -5.66605382e+05 4.42482066e+05 15 7.11069479e+04 9.56597360e+05 -9.14755642e+05 | 7.11069479e+04 9.56597360e+05 -9.14755642e+05 16 6.43535812e+05 -1.43696045e+06 7.36295267e+05 | 6.43535812e+05 -1.43696045e+06 7.36295267e+05 17 -6.86325673e+05 1.04696847e+06 -2.64021691e+05 | -6.86325673e+05 1.04696847e+06 -2.64021691e+05 18 -2.83170867e+04 -5.66605382e+05 4.42482066e+05 | -2.83170867e+04 -5.66605382e+05 4.42482066e+05 19 7.11069479e+04 9.56597360e+05 -9.14755642e+05 | 7.11069479e+04 9.56597360e+05 -9.14755642e+05 20 6.43535812e+05 -1.43696045e+06 7.36295267e+05 | 6.43535812e+05 -1.43696045e+06 7.36295267e+05 21 -6.86325673e+05 1.04696847e+06 -2.64021691e+05 | -6.86325673e+05 1.04696847e+06 -2.64021691e+05 22 -2.83170867e+04 -5.66605382e+05 4.42482066e+05 | -2.83170867e+04 -5.66605382e+05 4.42482066e+05 23 7.11069479e+04 9.56597360e+05 -9.14755642e+05 | 7.11069479e+04 9.56597360e+05 -9.14755642e+05 24 6.43535812e+05 -1.43696045e+06 7.36295267e+05 | 6.43535812e+05 -1.43696045e+06 7.36295267e+05 25 -6.86325673e+05 1.04696847e+06 -2.64021691e+05 | -6.86325673e+05 1.04696847e+06 -2.64021691e+05 26 -2.83170867e+04 -5.66605382e+05 4.42482066e+05 | -2.83170867e+04 -5.66605382e+05 4.42482066e+05 27 7.11069479e+04 9.56597360e+05 -9.14755642e+05 | 7.11069479e+04 9.56597360e+05 -9.14755642e+05 28 6.43535812e+05 -1.43696045e+06 7.36295267e+05 | 6.43535812e+05 -1.43696045e+06 7.36295267e+05 29 -6.86325673e+05 1.04696847e+06 -2.64021691e+05 | -6.86325673e+05 1.04696847e+06 -2.64021691e+05 30 -2.83170867e+04 -5.66605382e+05 4.42482066e+05 | -2.83170867e+04 -5.66605382e+05 4.42482066e+05 31 7.11069479e+04 9.56597360e+05 -9.14755642e+05 | 7.11069479e+04 9.56597360e+05 -9.14755642e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pm, PBC = TTF (Configuration in file "config-Pm-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2000641.3113045131 2^p V(r_1,...,r_N) = 2000641.3113045252 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.00880163e+06 1.72637170e+06 -9.35059470e+05 | 1.00880163e+06 1.72637170e+06 -9.35059470e+05 1 -1.07500031e+06 -1.01225530e+06 -3.78894238e+05 | -1.07500031e+06 -1.01225530e+06 -3.78894238e+05 2 -2.57657632e+05 2.51003224e+05 3.67491083e+05 | -2.57657632e+05 2.51003224e+05 3.67491083e+05 3 3.23856304e+05 -9.65119621e+05 9.46462625e+05 | 3.23856304e+05 -9.65119621e+05 9.46462625e+05 4 1.00880163e+06 1.72637170e+06 -9.35059470e+05 | 1.00880163e+06 1.72637170e+06 -9.35059470e+05 5 -1.07500031e+06 -1.01225530e+06 -3.78894238e+05 | -1.07500031e+06 -1.01225530e+06 -3.78894238e+05 6 -2.57657632e+05 2.51003224e+05 3.67491083e+05 | -2.57657632e+05 2.51003224e+05 3.67491083e+05 7 3.23856304e+05 -9.65119621e+05 9.46462625e+05 | 3.23856304e+05 -9.65119621e+05 9.46462625e+05 8 1.00880163e+06 1.72637170e+06 -9.35059470e+05 | 1.00880163e+06 1.72637170e+06 -9.35059470e+05 9 -1.07500031e+06 -1.01225530e+06 -3.78894238e+05 | -1.07500031e+06 -1.01225530e+06 -3.78894238e+05 10 -2.57657632e+05 2.51003224e+05 3.67491083e+05 | -2.57657632e+05 2.51003224e+05 3.67491083e+05 11 3.23856304e+05 -9.65119621e+05 9.46462625e+05 | 3.23856304e+05 -9.65119621e+05 9.46462625e+05 12 1.00880163e+06 1.72637170e+06 -9.35059470e+05 | 1.00880163e+06 1.72637170e+06 -9.35059470e+05 13 -1.07500031e+06 -1.01225530e+06 -3.78894238e+05 | -1.07500031e+06 -1.01225530e+06 -3.78894238e+05 14 -2.57657632e+05 2.51003224e+05 3.67491083e+05 | -2.57657632e+05 2.51003224e+05 3.67491083e+05 15 3.23856304e+05 -9.65119621e+05 9.46462625e+05 | 3.23856304e+05 -9.65119621e+05 9.46462625e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pm, PBC = TFT (Configuration in file "config-Pm-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1058813.6989907343 2^p V(r_1,...,r_N) = 1058813.69899073 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.18126198e+05 -5.27919247e+05 -4.60017087e+05 | -1.18126198e+05 -5.27919247e+05 -4.60017087e+05 1 4.03311005e+05 2.19394914e+05 3.60732620e+05 | 4.03311005e+05 2.19394914e+05 3.60732620e+05 2 9.57979288e+04 -1.69692448e+05 4.86665234e+04 | 9.57979288e+04 -1.69692448e+05 4.86665234e+04 3 -3.80982737e+05 4.78216782e+05 5.06179436e+04 | -3.80982737e+05 4.78216782e+05 5.06179436e+04 4 -1.18126198e+05 -5.27919247e+05 -4.60017087e+05 | -1.18126198e+05 -5.27919247e+05 -4.60017087e+05 5 4.03311005e+05 2.19394914e+05 3.60732620e+05 | 4.03311005e+05 2.19394914e+05 3.60732620e+05 6 9.57979288e+04 -1.69692448e+05 4.86665234e+04 | 9.57979288e+04 -1.69692448e+05 4.86665234e+04 7 -3.80982737e+05 4.78216782e+05 5.06179436e+04 | -3.80982737e+05 4.78216782e+05 5.06179436e+04 8 -1.18126198e+05 -5.27919247e+05 -4.60017087e+05 | -1.18126198e+05 -5.27919247e+05 -4.60017087e+05 9 4.03311005e+05 2.19394914e+05 3.60732620e+05 | 4.03311005e+05 2.19394914e+05 3.60732620e+05 10 9.57979288e+04 -1.69692448e+05 4.86665234e+04 | 9.57979288e+04 -1.69692448e+05 4.86665234e+04 11 -3.80982737e+05 4.78216782e+05 5.06179436e+04 | -3.80982737e+05 4.78216782e+05 5.06179436e+04 12 -1.18126198e+05 -5.27919247e+05 -4.60017087e+05 | -1.18126198e+05 -5.27919247e+05 -4.60017087e+05 13 4.03311005e+05 2.19394914e+05 3.60732620e+05 | 4.03311005e+05 2.19394914e+05 3.60732620e+05 14 9.57979288e+04 -1.69692448e+05 4.86665234e+04 | 9.57979288e+04 -1.69692448e+05 4.86665234e+04 15 -3.80982737e+05 4.78216782e+05 5.06179436e+04 | -3.80982737e+05 4.78216782e+05 5.06179436e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pm, PBC = TFF (Configuration in file "config-Pm-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 194850.8259492159 2^p V(r_1,...,r_N) = 194850.825949216 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.86324000e+04 -5.86733015e+04 -1.07894297e+05 | 5.86324000e+04 -5.86733015e+04 -1.07894297e+05 1 -6.25322445e+04 4.43517619e+04 -8.67709411e+04 | -6.25322445e+04 4.43517619e+04 -8.67709411e+04 2 -2.41419070e+05 -2.64467206e+05 9.07422196e+04 | -2.41419070e+05 -2.64467206e+05 9.07422196e+04 3 2.45318914e+05 2.78788746e+05 1.03923019e+05 | 2.45318914e+05 2.78788746e+05 1.03923019e+05 4 5.86324000e+04 -5.86733015e+04 -1.07894297e+05 | 5.86324000e+04 -5.86733015e+04 -1.07894297e+05 5 -6.25322445e+04 4.43517619e+04 -8.67709411e+04 | -6.25322445e+04 4.43517619e+04 -8.67709411e+04 6 -2.41419070e+05 -2.64467206e+05 9.07422196e+04 | -2.41419070e+05 -2.64467206e+05 9.07422196e+04 7 2.45318914e+05 2.78788746e+05 1.03923019e+05 | 2.45318914e+05 2.78788746e+05 1.03923019e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pm, PBC = FTT (Configuration in file "config-Pm-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1928009.6837458801 2^p V(r_1,...,r_N) = 1928009.6837458725 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.10979551e+06 1.07405251e+06 -6.34538863e+05 | -1.10979551e+06 1.07405251e+06 -6.34538863e+05 1 9.86769402e+05 -8.66617226e+05 -5.84970303e+05 | 9.86769402e+05 -8.66617226e+05 -5.84970303e+05 2 5.49395564e+05 3.28906795e+05 5.52944968e+05 | 5.49395564e+05 3.28906795e+05 5.52944968e+05 3 -4.26369460e+05 -5.36342076e+05 6.66564198e+05 | -4.26369460e+05 -5.36342076e+05 6.66564198e+05 4 -1.10979551e+06 1.07405251e+06 -6.34538863e+05 | -1.10979551e+06 1.07405251e+06 -6.34538863e+05 5 9.86769402e+05 -8.66617226e+05 -5.84970303e+05 | 9.86769402e+05 -8.66617226e+05 -5.84970303e+05 6 5.49395564e+05 3.28906795e+05 5.52944968e+05 | 5.49395564e+05 3.28906795e+05 5.52944968e+05 7 -4.26369460e+05 -5.36342076e+05 6.66564198e+05 | -4.26369460e+05 -5.36342076e+05 6.66564198e+05 8 -1.10979551e+06 1.07405251e+06 -6.34538863e+05 | -1.10979551e+06 1.07405251e+06 -6.34538863e+05 9 9.86769402e+05 -8.66617226e+05 -5.84970303e+05 | 9.86769402e+05 -8.66617226e+05 -5.84970303e+05 10 5.49395564e+05 3.28906795e+05 5.52944968e+05 | 5.49395564e+05 3.28906795e+05 5.52944968e+05 11 -4.26369460e+05 -5.36342076e+05 6.66564198e+05 | -4.26369460e+05 -5.36342076e+05 6.66564198e+05 12 -1.10979551e+06 1.07405251e+06 -6.34538863e+05 | -1.10979551e+06 1.07405251e+06 -6.34538863e+05 13 9.86769402e+05 -8.66617226e+05 -5.84970303e+05 | 9.86769402e+05 -8.66617226e+05 -5.84970303e+05 14 5.49395564e+05 3.28906795e+05 5.52944968e+05 | 5.49395564e+05 3.28906795e+05 5.52944968e+05 15 -4.26369460e+05 -5.36342076e+05 6.66564198e+05 | -4.26369460e+05 -5.36342076e+05 6.66564198e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pm, PBC = FTF (Configuration in file "config-Pm-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 545622.907732693 2^p V(r_1,...,r_N) = 545622.9077326937 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.06889029e+05 6.71663986e+05 -1.01743766e+05 | -8.06889029e+05 6.71663986e+05 -1.01743766e+05 1 8.16702583e+05 -7.22796975e+05 -3.23222478e+05 | 8.16702583e+05 -7.22796975e+05 -3.23222478e+05 2 2.64399098e+05 -6.53448255e+04 1.45916884e+05 | 2.64399098e+05 -6.53448255e+04 1.45916884e+05 3 -2.74212652e+05 1.16477815e+05 2.79049360e+05 | -2.74212652e+05 1.16477815e+05 2.79049360e+05 4 -8.06889029e+05 6.71663986e+05 -1.01743766e+05 | -8.06889029e+05 6.71663986e+05 -1.01743766e+05 5 8.16702583e+05 -7.22796975e+05 -3.23222478e+05 | 8.16702583e+05 -7.22796975e+05 -3.23222478e+05 6 2.64399098e+05 -6.53448255e+04 1.45916884e+05 | 2.64399098e+05 -6.53448255e+04 1.45916884e+05 7 -2.74212652e+05 1.16477815e+05 2.79049360e+05 | -2.74212652e+05 1.16477815e+05 2.79049360e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pm, PBC = FFT (Configuration in file "config-Pm-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 167972.47127017294 2^p V(r_1,...,r_N) = 167972.47127017297 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.68896043e+04 -1.24346787e+05 -9.81571796e+04 | -9.68896043e+04 -1.24346787e+05 -9.81571796e+04 1 3.78379634e+04 5.45990971e+04 -1.89675264e+04 | 3.78379634e+04 5.45990971e+04 -1.89675264e+04 2 1.83385504e+05 -1.04381622e+05 4.85075597e+04 | 1.83385504e+05 -1.04381622e+05 4.85075597e+04 3 -1.24333863e+05 1.74129313e+05 6.86171463e+04 | -1.24333863e+05 1.74129313e+05 6.86171463e+04 4 -9.68896043e+04 -1.24346787e+05 -9.81571796e+04 | -9.68896043e+04 -1.24346787e+05 -9.81571796e+04 5 3.78379634e+04 5.45990971e+04 -1.89675264e+04 | 3.78379634e+04 5.45990971e+04 -1.89675264e+04 6 1.83385504e+05 -1.04381622e+05 4.85075597e+04 | 1.83385504e+05 -1.04381622e+05 4.85075597e+04 7 -1.24333863e+05 1.74129313e+05 6.86171463e+04 | -1.24333863e+05 1.74129313e+05 6.86171463e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Po, PBC = TTT (Configuration in file "config-Po-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 25953.8027444077 2^p V(r_1,...,r_N) = 25953.802744406363 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.22931267e+03 -1.78909383e+03 6.07305625e+03 | 7.22931267e+03 -1.78909383e+03 6.07305625e+03 1 -4.09961551e+03 1.54232449e+03 -3.25430542e+03 | -4.09961551e+03 1.54232449e+03 -3.25430542e+03 2 -9.20411978e+03 -3.41619052e+03 -5.44345538e+03 | -9.20411978e+03 -3.41619052e+03 -5.44345538e+03 3 6.07442262e+03 3.66295986e+03 2.62470456e+03 | 6.07442262e+03 3.66295986e+03 2.62470456e+03 4 7.22931267e+03 -1.78909383e+03 6.07305625e+03 | 7.22931267e+03 -1.78909383e+03 6.07305625e+03 5 -4.09961551e+03 1.54232449e+03 -3.25430542e+03 | -4.09961551e+03 1.54232449e+03 -3.25430542e+03 6 -9.20411978e+03 -3.41619052e+03 -5.44345538e+03 | -9.20411978e+03 -3.41619052e+03 -5.44345538e+03 7 6.07442262e+03 3.66295986e+03 2.62470456e+03 | 6.07442262e+03 3.66295986e+03 2.62470456e+03 8 7.22931267e+03 -1.78909383e+03 6.07305625e+03 | 7.22931267e+03 -1.78909383e+03 6.07305625e+03 9 -4.09961551e+03 1.54232449e+03 -3.25430542e+03 | -4.09961551e+03 1.54232449e+03 -3.25430542e+03 10 -9.20411978e+03 -3.41619052e+03 -5.44345538e+03 | -9.20411978e+03 -3.41619052e+03 -5.44345538e+03 11 6.07442262e+03 3.66295986e+03 2.62470456e+03 | 6.07442262e+03 3.66295986e+03 2.62470456e+03 12 7.22931267e+03 -1.78909383e+03 6.07305625e+03 | 7.22931267e+03 -1.78909383e+03 6.07305625e+03 13 -4.09961551e+03 1.54232449e+03 -3.25430542e+03 | -4.09961551e+03 1.54232449e+03 -3.25430542e+03 14 -9.20411978e+03 -3.41619052e+03 -5.44345538e+03 | -9.20411978e+03 -3.41619052e+03 -5.44345538e+03 15 6.07442262e+03 3.66295986e+03 2.62470456e+03 | 6.07442262e+03 3.66295986e+03 2.62470456e+03 16 7.22931267e+03 -1.78909383e+03 6.07305625e+03 | 7.22931267e+03 -1.78909383e+03 6.07305625e+03 17 -4.09961551e+03 1.54232449e+03 -3.25430542e+03 | -4.09961551e+03 1.54232449e+03 -3.25430542e+03 18 -9.20411978e+03 -3.41619052e+03 -5.44345538e+03 | -9.20411978e+03 -3.41619052e+03 -5.44345538e+03 19 6.07442262e+03 3.66295986e+03 2.62470456e+03 | 6.07442262e+03 3.66295986e+03 2.62470456e+03 20 7.22931267e+03 -1.78909383e+03 6.07305625e+03 | 7.22931267e+03 -1.78909383e+03 6.07305625e+03 21 -4.09961551e+03 1.54232449e+03 -3.25430542e+03 | -4.09961551e+03 1.54232449e+03 -3.25430542e+03 22 -9.20411978e+03 -3.41619052e+03 -5.44345538e+03 | -9.20411978e+03 -3.41619052e+03 -5.44345538e+03 23 6.07442262e+03 3.66295986e+03 2.62470456e+03 | 6.07442262e+03 3.66295986e+03 2.62470456e+03 24 7.22931267e+03 -1.78909383e+03 6.07305625e+03 | 7.22931267e+03 -1.78909383e+03 6.07305625e+03 25 -4.09961551e+03 1.54232449e+03 -3.25430542e+03 | -4.09961551e+03 1.54232449e+03 -3.25430542e+03 26 -9.20411978e+03 -3.41619052e+03 -5.44345538e+03 | -9.20411978e+03 -3.41619052e+03 -5.44345538e+03 27 6.07442262e+03 3.66295986e+03 2.62470456e+03 | 6.07442262e+03 3.66295986e+03 2.62470456e+03 28 7.22931267e+03 -1.78909383e+03 6.07305625e+03 | 7.22931267e+03 -1.78909383e+03 6.07305625e+03 29 -4.09961551e+03 1.54232449e+03 -3.25430542e+03 | -4.09961551e+03 1.54232449e+03 -3.25430542e+03 30 -9.20411978e+03 -3.41619052e+03 -5.44345538e+03 | -9.20411978e+03 -3.41619052e+03 -5.44345538e+03 31 6.07442262e+03 3.66295986e+03 2.62470456e+03 | 6.07442262e+03 3.66295986e+03 2.62470456e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Po, PBC = TTF (Configuration in file "config-Po-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2403.753700609632 2^p V(r_1,...,r_N) = 2403.753700609651 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.77422573e+02 -1.66154804e+02 -4.84251676e+02 | 6.77422573e+02 -1.66154804e+02 -4.84251676e+02 1 -8.26921430e+02 1.06903793e+02 -6.49364716e+02 | -8.26921430e+02 1.06903793e+02 -6.49364716e+02 2 7.23067578e+02 -6.79017131e+02 4.93796472e+02 | 7.23067578e+02 -6.79017131e+02 4.93796472e+02 3 -5.73568720e+02 7.38268142e+02 6.39819920e+02 | -5.73568720e+02 7.38268142e+02 6.39819920e+02 4 6.77422573e+02 -1.66154804e+02 -4.84251676e+02 | 6.77422573e+02 -1.66154804e+02 -4.84251676e+02 5 -8.26921430e+02 1.06903793e+02 -6.49364716e+02 | -8.26921430e+02 1.06903793e+02 -6.49364716e+02 6 7.23067578e+02 -6.79017131e+02 4.93796472e+02 | 7.23067578e+02 -6.79017131e+02 4.93796472e+02 7 -5.73568720e+02 7.38268142e+02 6.39819920e+02 | -5.73568720e+02 7.38268142e+02 6.39819920e+02 8 6.77422573e+02 -1.66154804e+02 -4.84251676e+02 | 6.77422573e+02 -1.66154804e+02 -4.84251676e+02 9 -8.26921430e+02 1.06903793e+02 -6.49364716e+02 | -8.26921430e+02 1.06903793e+02 -6.49364716e+02 10 7.23067578e+02 -6.79017131e+02 4.93796472e+02 | 7.23067578e+02 -6.79017131e+02 4.93796472e+02 11 -5.73568720e+02 7.38268142e+02 6.39819920e+02 | -5.73568720e+02 7.38268142e+02 6.39819920e+02 12 6.77422573e+02 -1.66154804e+02 -4.84251676e+02 | 6.77422573e+02 -1.66154804e+02 -4.84251676e+02 13 -8.26921430e+02 1.06903793e+02 -6.49364716e+02 | -8.26921430e+02 1.06903793e+02 -6.49364716e+02 14 7.23067578e+02 -6.79017131e+02 4.93796472e+02 | 7.23067578e+02 -6.79017131e+02 4.93796472e+02 15 -5.73568720e+02 7.38268142e+02 6.39819920e+02 | -5.73568720e+02 7.38268142e+02 6.39819920e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Po, PBC = TFT (Configuration in file "config-Po-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6995.347025364356 2^p V(r_1,...,r_N) = 6995.347025364299 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.51396502e+03 -7.03691553e+02 -1.93781747e+03 | 1.51396502e+03 -7.03691553e+02 -1.93781747e+03 1 4.85009201e+03 1.13235181e+03 -5.52341650e+03 | 4.85009201e+03 1.13235181e+03 -5.52341650e+03 2 -1.37192563e+03 -9.04188675e+02 1.64379104e+03 | -1.37192563e+03 -9.04188675e+02 1.64379104e+03 3 -4.99213139e+03 4.75528421e+02 5.81744292e+03 | -4.99213139e+03 4.75528421e+02 5.81744292e+03 4 1.51396502e+03 -7.03691553e+02 -1.93781747e+03 | 1.51396502e+03 -7.03691553e+02 -1.93781747e+03 5 4.85009201e+03 1.13235181e+03 -5.52341650e+03 | 4.85009201e+03 1.13235181e+03 -5.52341650e+03 6 -1.37192563e+03 -9.04188675e+02 1.64379104e+03 | -1.37192563e+03 -9.04188675e+02 1.64379104e+03 7 -4.99213139e+03 4.75528421e+02 5.81744292e+03 | -4.99213139e+03 4.75528421e+02 5.81744292e+03 8 1.51396502e+03 -7.03691553e+02 -1.93781747e+03 | 1.51396502e+03 -7.03691553e+02 -1.93781747e+03 9 4.85009201e+03 1.13235181e+03 -5.52341650e+03 | 4.85009201e+03 1.13235181e+03 -5.52341650e+03 10 -1.37192563e+03 -9.04188675e+02 1.64379104e+03 | -1.37192563e+03 -9.04188675e+02 1.64379104e+03 11 -4.99213139e+03 4.75528421e+02 5.81744292e+03 | -4.99213139e+03 4.75528421e+02 5.81744292e+03 12 1.51396502e+03 -7.03691553e+02 -1.93781747e+03 | 1.51396502e+03 -7.03691553e+02 -1.93781747e+03 13 4.85009201e+03 1.13235181e+03 -5.52341650e+03 | 4.85009201e+03 1.13235181e+03 -5.52341650e+03 14 -1.37192563e+03 -9.04188675e+02 1.64379104e+03 | -1.37192563e+03 -9.04188675e+02 1.64379104e+03 15 -4.99213139e+03 4.75528421e+02 5.81744292e+03 | -4.99213139e+03 4.75528421e+02 5.81744292e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Po, PBC = TFF (Configuration in file "config-Po-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1670.5005787186772 2^p V(r_1,...,r_N) = 1670.5005787186772 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.50708772e+02 -3.19489316e+02 -1.57101062e+03 | 5.50708772e+02 -3.19489316e+02 -1.57101062e+03 1 4.49449006e+02 1.46190411e+03 -1.39219280e+03 | 4.49449006e+02 1.46190411e+03 -1.39219280e+03 2 -1.78738992e+00 -1.90015746e+03 1.95828885e+03 | -1.78738992e+00 -1.90015746e+03 1.95828885e+03 3 -9.98370388e+02 7.57742674e+02 1.00491457e+03 | -9.98370388e+02 7.57742674e+02 1.00491457e+03 4 5.50708772e+02 -3.19489316e+02 -1.57101062e+03 | 5.50708772e+02 -3.19489316e+02 -1.57101062e+03 5 4.49449006e+02 1.46190411e+03 -1.39219280e+03 | 4.49449006e+02 1.46190411e+03 -1.39219280e+03 6 -1.78738992e+00 -1.90015746e+03 1.95828885e+03 | -1.78738992e+00 -1.90015746e+03 1.95828885e+03 7 -9.98370388e+02 7.57742674e+02 1.00491457e+03 | -9.98370388e+02 7.57742674e+02 1.00491457e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Po, PBC = FTT (Configuration in file "config-Po-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4515.52304548891 2^p V(r_1,...,r_N) = 4515.523045488907 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.60139122e+03 6.09361720e+02 9.26644213e+02 | -2.60139122e+03 6.09361720e+02 9.26644213e+02 1 2.52611653e+03 -5.71231438e+02 6.61407427e+02 | 2.52611653e+03 -5.71231438e+02 6.61407427e+02 2 1.33608737e+03 4.77316420e+02 -7.94904824e+02 | 1.33608737e+03 4.77316420e+02 -7.94904824e+02 3 -1.26081268e+03 -5.15446701e+02 -7.93146816e+02 | -1.26081268e+03 -5.15446701e+02 -7.93146816e+02 4 -2.60139122e+03 6.09361720e+02 9.26644213e+02 | -2.60139122e+03 6.09361720e+02 9.26644213e+02 5 2.52611653e+03 -5.71231438e+02 6.61407427e+02 | 2.52611653e+03 -5.71231438e+02 6.61407427e+02 6 1.33608737e+03 4.77316420e+02 -7.94904824e+02 | 1.33608737e+03 4.77316420e+02 -7.94904824e+02 7 -1.26081268e+03 -5.15446701e+02 -7.93146816e+02 | -1.26081268e+03 -5.15446701e+02 -7.93146816e+02 8 -2.60139122e+03 6.09361720e+02 9.26644213e+02 | -2.60139122e+03 6.09361720e+02 9.26644213e+02 9 2.52611653e+03 -5.71231438e+02 6.61407427e+02 | 2.52611653e+03 -5.71231438e+02 6.61407427e+02 10 1.33608737e+03 4.77316420e+02 -7.94904824e+02 | 1.33608737e+03 4.77316420e+02 -7.94904824e+02 11 -1.26081268e+03 -5.15446701e+02 -7.93146816e+02 | -1.26081268e+03 -5.15446701e+02 -7.93146816e+02 12 -2.60139122e+03 6.09361720e+02 9.26644213e+02 | -2.60139122e+03 6.09361720e+02 9.26644213e+02 13 2.52611653e+03 -5.71231438e+02 6.61407427e+02 | 2.52611653e+03 -5.71231438e+02 6.61407427e+02 14 1.33608737e+03 4.77316420e+02 -7.94904824e+02 | 1.33608737e+03 4.77316420e+02 -7.94904824e+02 15 -1.26081268e+03 -5.15446701e+02 -7.93146816e+02 | -1.26081268e+03 -5.15446701e+02 -7.93146816e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Po, PBC = FTF (Configuration in file "config-Po-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3081.7780914233417 2^p V(r_1,...,r_N) = 3081.778091423341 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.41009454e+03 8.79183883e+02 -2.59643846e+03 | -5.41009454e+03 8.79183883e+02 -2.59643846e+03 1 2.21721002e+03 -8.15025699e+02 -1.73766088e+03 | 2.21721002e+03 -8.15025699e+02 -1.73766088e+03 2 4.12671813e+03 5.15565807e+02 3.11117883e+03 | 4.12671813e+03 5.15565807e+02 3.11117883e+03 3 -9.33833609e+02 -5.79723991e+02 1.22292051e+03 | -9.33833609e+02 -5.79723991e+02 1.22292051e+03 4 -5.41009454e+03 8.79183883e+02 -2.59643846e+03 | -5.41009454e+03 8.79183883e+02 -2.59643846e+03 5 2.21721002e+03 -8.15025699e+02 -1.73766088e+03 | 2.21721002e+03 -8.15025699e+02 -1.73766088e+03 6 4.12671813e+03 5.15565807e+02 3.11117883e+03 | 4.12671813e+03 5.15565807e+02 3.11117883e+03 7 -9.33833609e+02 -5.79723991e+02 1.22292051e+03 | -9.33833609e+02 -5.79723991e+02 1.22292051e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Po, PBC = FFT (Configuration in file "config-Po-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1735.9995748663632 2^p V(r_1,...,r_N) = 1735.9995748663628 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.43539083e+03 -7.46703851e+02 1.77296029e+02 | -1.43539083e+03 -7.46703851e+02 1.77296029e+02 1 1.53079077e+03 8.49624486e+02 -1.00464337e+03 | 1.53079077e+03 8.49624486e+02 -1.00464337e+03 2 1.65258710e+03 -1.40392789e+03 2.45924561e+02 | 1.65258710e+03 -1.40392789e+03 2.45924561e+02 3 -1.74798703e+03 1.30100725e+03 5.81422778e+02 | -1.74798703e+03 1.30100725e+03 5.81422778e+02 4 -1.43539083e+03 -7.46703851e+02 1.77296029e+02 | -1.43539083e+03 -7.46703851e+02 1.77296029e+02 5 1.53079077e+03 8.49624486e+02 -1.00464337e+03 | 1.53079077e+03 8.49624486e+02 -1.00464337e+03 6 1.65258710e+03 -1.40392789e+03 2.45924561e+02 | 1.65258710e+03 -1.40392789e+03 2.45924561e+02 7 -1.74798703e+03 1.30100725e+03 5.81422778e+02 | -1.74798703e+03 1.30100725e+03 5.81422778e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pr, PBC = TTT (Configuration in file "config-Pr-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1385349.3458343637 2^p V(r_1,...,r_N) = 1385349.3458345148 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.82707542e+05 -1.53432766e+05 3.47641511e+04 | 1.82707542e+05 -1.53432766e+05 3.47641511e+04 1 -1.45097424e+05 2.44518725e+05 -5.86602563e+04 | -1.45097424e+05 2.44518725e+05 -5.86602563e+04 2 -1.90962501e+05 -2.60397304e+05 1.22242113e+05 | -1.90962501e+05 -2.60397304e+05 1.22242113e+05 3 1.53352383e+05 1.69311345e+05 -9.83460082e+04 | 1.53352383e+05 1.69311345e+05 -9.83460082e+04 4 1.82707542e+05 -1.53432766e+05 3.47641511e+04 | 1.82707542e+05 -1.53432766e+05 3.47641511e+04 5 -1.45097424e+05 2.44518725e+05 -5.86602563e+04 | -1.45097424e+05 2.44518725e+05 -5.86602563e+04 6 -1.90962501e+05 -2.60397304e+05 1.22242113e+05 | -1.90962501e+05 -2.60397304e+05 1.22242113e+05 7 1.53352383e+05 1.69311345e+05 -9.83460082e+04 | 1.53352383e+05 1.69311345e+05 -9.83460082e+04 8 1.82707542e+05 -1.53432766e+05 3.47641511e+04 | 1.82707542e+05 -1.53432766e+05 3.47641511e+04 9 -1.45097424e+05 2.44518725e+05 -5.86602563e+04 | -1.45097424e+05 2.44518725e+05 -5.86602563e+04 10 -1.90962501e+05 -2.60397304e+05 1.22242113e+05 | -1.90962501e+05 -2.60397304e+05 1.22242113e+05 11 1.53352383e+05 1.69311345e+05 -9.83460082e+04 | 1.53352383e+05 1.69311345e+05 -9.83460082e+04 12 1.82707542e+05 -1.53432766e+05 3.47641511e+04 | 1.82707542e+05 -1.53432766e+05 3.47641511e+04 13 -1.45097424e+05 2.44518725e+05 -5.86602563e+04 | -1.45097424e+05 2.44518725e+05 -5.86602563e+04 14 -1.90962501e+05 -2.60397304e+05 1.22242113e+05 | -1.90962501e+05 -2.60397304e+05 1.22242113e+05 15 1.53352383e+05 1.69311345e+05 -9.83460082e+04 | 1.53352383e+05 1.69311345e+05 -9.83460082e+04 16 1.82707542e+05 -1.53432766e+05 3.47641511e+04 | 1.82707542e+05 -1.53432766e+05 3.47641511e+04 17 -1.45097424e+05 2.44518725e+05 -5.86602563e+04 | -1.45097424e+05 2.44518725e+05 -5.86602563e+04 18 -1.90962501e+05 -2.60397304e+05 1.22242113e+05 | -1.90962501e+05 -2.60397304e+05 1.22242113e+05 19 1.53352383e+05 1.69311345e+05 -9.83460082e+04 | 1.53352383e+05 1.69311345e+05 -9.83460082e+04 20 1.82707542e+05 -1.53432766e+05 3.47641511e+04 | 1.82707542e+05 -1.53432766e+05 3.47641511e+04 21 -1.45097424e+05 2.44518725e+05 -5.86602563e+04 | -1.45097424e+05 2.44518725e+05 -5.86602563e+04 22 -1.90962501e+05 -2.60397304e+05 1.22242113e+05 | -1.90962501e+05 -2.60397304e+05 1.22242113e+05 23 1.53352383e+05 1.69311345e+05 -9.83460082e+04 | 1.53352383e+05 1.69311345e+05 -9.83460082e+04 24 1.82707542e+05 -1.53432766e+05 3.47641511e+04 | 1.82707542e+05 -1.53432766e+05 3.47641511e+04 25 -1.45097424e+05 2.44518725e+05 -5.86602563e+04 | -1.45097424e+05 2.44518725e+05 -5.86602563e+04 26 -1.90962501e+05 -2.60397304e+05 1.22242113e+05 | -1.90962501e+05 -2.60397304e+05 1.22242113e+05 27 1.53352383e+05 1.69311345e+05 -9.83460082e+04 | 1.53352383e+05 1.69311345e+05 -9.83460082e+04 28 1.82707542e+05 -1.53432766e+05 3.47641511e+04 | 1.82707542e+05 -1.53432766e+05 3.47641511e+04 29 -1.45097424e+05 2.44518725e+05 -5.86602563e+04 | -1.45097424e+05 2.44518725e+05 -5.86602563e+04 30 -1.90962501e+05 -2.60397304e+05 1.22242113e+05 | -1.90962501e+05 -2.60397304e+05 1.22242113e+05 31 1.53352383e+05 1.69311345e+05 -9.83460082e+04 | 1.53352383e+05 1.69311345e+05 -9.83460082e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pr, PBC = TTF (Configuration in file "config-Pr-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 538697.844351295 2^p V(r_1,...,r_N) = 538697.8443512956 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.10931227e+04 -1.40416296e+05 -2.18263927e+05 | 4.10931227e+04 -1.40416296e+05 -2.18263927e+05 1 -5.79165273e+04 -1.81648882e+05 -3.15383851e+05 | -5.79165273e+04 -1.81648882e+05 -3.15383851e+05 2 -5.40992935e+04 2.18852330e+05 2.93203666e+05 | -5.40992935e+04 2.18852330e+05 2.93203666e+05 3 7.09226981e+04 1.03212848e+05 2.40444112e+05 | 7.09226981e+04 1.03212848e+05 2.40444112e+05 4 4.10931227e+04 -1.40416296e+05 -2.18263927e+05 | 4.10931227e+04 -1.40416296e+05 -2.18263927e+05 5 -5.79165273e+04 -1.81648882e+05 -3.15383851e+05 | -5.79165273e+04 -1.81648882e+05 -3.15383851e+05 6 -5.40992935e+04 2.18852330e+05 2.93203666e+05 | -5.40992935e+04 2.18852330e+05 2.93203666e+05 7 7.09226981e+04 1.03212848e+05 2.40444112e+05 | 7.09226981e+04 1.03212848e+05 2.40444112e+05 8 4.10931227e+04 -1.40416296e+05 -2.18263927e+05 | 4.10931227e+04 -1.40416296e+05 -2.18263927e+05 9 -5.79165273e+04 -1.81648882e+05 -3.15383851e+05 | -5.79165273e+04 -1.81648882e+05 -3.15383851e+05 10 -5.40992935e+04 2.18852330e+05 2.93203666e+05 | -5.40992935e+04 2.18852330e+05 2.93203666e+05 11 7.09226981e+04 1.03212848e+05 2.40444112e+05 | 7.09226981e+04 1.03212848e+05 2.40444112e+05 12 4.10931227e+04 -1.40416296e+05 -2.18263927e+05 | 4.10931227e+04 -1.40416296e+05 -2.18263927e+05 13 -5.79165273e+04 -1.81648882e+05 -3.15383851e+05 | -5.79165273e+04 -1.81648882e+05 -3.15383851e+05 14 -5.40992935e+04 2.18852330e+05 2.93203666e+05 | -5.40992935e+04 2.18852330e+05 2.93203666e+05 15 7.09226981e+04 1.03212848e+05 2.40444112e+05 | 7.09226981e+04 1.03212848e+05 2.40444112e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pr, PBC = TFT (Configuration in file "config-Pr-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 758190.5312149365 2^p V(r_1,...,r_N) = 758190.5312149329 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.29812264e+04 -1.27716127e+05 2.01786506e+05 | -3.29812264e+04 -1.27716127e+05 2.01786506e+05 1 -7.12168851e+04 3.30879026e+05 2.86141731e+05 | -7.12168851e+04 3.30879026e+05 2.86141731e+05 2 -1.86278530e+05 -4.89374353e+05 -3.02951588e+05 | -1.86278530e+05 -4.89374353e+05 -3.02951588e+05 3 2.90476641e+05 2.86211454e+05 -1.84976650e+05 | 2.90476641e+05 2.86211454e+05 -1.84976650e+05 4 -3.29812264e+04 -1.27716127e+05 2.01786506e+05 | -3.29812264e+04 -1.27716127e+05 2.01786506e+05 5 -7.12168851e+04 3.30879026e+05 2.86141731e+05 | -7.12168851e+04 3.30879026e+05 2.86141731e+05 6 -1.86278530e+05 -4.89374353e+05 -3.02951588e+05 | -1.86278530e+05 -4.89374353e+05 -3.02951588e+05 7 2.90476641e+05 2.86211454e+05 -1.84976650e+05 | 2.90476641e+05 2.86211454e+05 -1.84976650e+05 8 -3.29812264e+04 -1.27716127e+05 2.01786506e+05 | -3.29812264e+04 -1.27716127e+05 2.01786506e+05 9 -7.12168851e+04 3.30879026e+05 2.86141731e+05 | -7.12168851e+04 3.30879026e+05 2.86141731e+05 10 -1.86278530e+05 -4.89374353e+05 -3.02951588e+05 | -1.86278530e+05 -4.89374353e+05 -3.02951588e+05 11 2.90476641e+05 2.86211454e+05 -1.84976650e+05 | 2.90476641e+05 2.86211454e+05 -1.84976650e+05 12 -3.29812264e+04 -1.27716127e+05 2.01786506e+05 | -3.29812264e+04 -1.27716127e+05 2.01786506e+05 13 -7.12168851e+04 3.30879026e+05 2.86141731e+05 | -7.12168851e+04 3.30879026e+05 2.86141731e+05 14 -1.86278530e+05 -4.89374353e+05 -3.02951588e+05 | -1.86278530e+05 -4.89374353e+05 -3.02951588e+05 15 2.90476641e+05 2.86211454e+05 -1.84976650e+05 | 2.90476641e+05 2.86211454e+05 -1.84976650e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pr, PBC = TFF (Configuration in file "config-Pr-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 214684.27266472726 2^p V(r_1,...,r_N) = 214684.27266472758 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.53474975e+04 -1.12109943e+05 -8.84691486e+04 | -2.53474975e+04 -1.12109943e+05 -8.84691486e+04 1 8.58108127e+04 9.32979784e+04 -9.47151765e+04 | 8.58108127e+04 9.32979784e+04 -9.47151765e+04 2 -2.04762568e+05 -2.40656357e+05 4.64905674e+04 | -2.04762568e+05 -2.40656357e+05 4.64905674e+04 3 1.44299252e+05 2.59468322e+05 1.36693758e+05 | 1.44299252e+05 2.59468322e+05 1.36693758e+05 4 -2.53474975e+04 -1.12109943e+05 -8.84691486e+04 | -2.53474975e+04 -1.12109943e+05 -8.84691486e+04 5 8.58108127e+04 9.32979784e+04 -9.47151765e+04 | 8.58108127e+04 9.32979784e+04 -9.47151765e+04 6 -2.04762568e+05 -2.40656357e+05 4.64905674e+04 | -2.04762568e+05 -2.40656357e+05 4.64905674e+04 7 1.44299252e+05 2.59468322e+05 1.36693758e+05 | 1.44299252e+05 2.59468322e+05 1.36693758e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pr, PBC = FTT (Configuration in file "config-Pr-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 672215.0743589002 2^p V(r_1,...,r_N) = 672215.0743589005 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.50735641e+05 -3.27264958e+03 -5.11904301e+05 | -5.50735641e+05 -3.27264958e+03 -5.11904301e+05 1 8.85595914e+04 -2.82881730e+04 2.56645980e+04 | 8.85595914e+04 -2.82881730e+04 2.56645980e+04 2 6.16732627e+05 1.57904284e+04 4.64682967e+05 | 6.16732627e+05 1.57904284e+04 4.64682967e+05 3 -1.54556577e+05 1.57703942e+04 2.15567367e+04 | -1.54556577e+05 1.57703942e+04 2.15567367e+04 4 -5.50735641e+05 -3.27264958e+03 -5.11904301e+05 | -5.50735641e+05 -3.27264958e+03 -5.11904301e+05 5 8.85595914e+04 -2.82881730e+04 2.56645980e+04 | 8.85595914e+04 -2.82881730e+04 2.56645980e+04 6 6.16732627e+05 1.57904284e+04 4.64682967e+05 | 6.16732627e+05 1.57904284e+04 4.64682967e+05 7 -1.54556577e+05 1.57703942e+04 2.15567367e+04 | -1.54556577e+05 1.57703942e+04 2.15567367e+04 8 -5.50735641e+05 -3.27264958e+03 -5.11904301e+05 | -5.50735641e+05 -3.27264958e+03 -5.11904301e+05 9 8.85595914e+04 -2.82881730e+04 2.56645980e+04 | 8.85595914e+04 -2.82881730e+04 2.56645980e+04 10 6.16732627e+05 1.57904284e+04 4.64682967e+05 | 6.16732627e+05 1.57904284e+04 4.64682967e+05 11 -1.54556577e+05 1.57703942e+04 2.15567367e+04 | -1.54556577e+05 1.57703942e+04 2.15567367e+04 12 -5.50735641e+05 -3.27264958e+03 -5.11904301e+05 | -5.50735641e+05 -3.27264958e+03 -5.11904301e+05 13 8.85595914e+04 -2.82881730e+04 2.56645980e+04 | 8.85595914e+04 -2.82881730e+04 2.56645980e+04 14 6.16732627e+05 1.57904284e+04 4.64682967e+05 | 6.16732627e+05 1.57904284e+04 4.64682967e+05 15 -1.54556577e+05 1.57703942e+04 2.15567367e+04 | -1.54556577e+05 1.57703942e+04 2.15567367e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pr, PBC = FTF (Configuration in file "config-Pr-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 221786.0971344558 2^p V(r_1,...,r_N) = 221786.09713445604 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.99796955e+05 -1.04032171e+04 -2.60551201e+05 | -2.99796955e+05 -1.04032171e+04 -2.60551201e+05 1 6.92090070e+04 1.01969331e+05 -1.32484516e+05 | 6.92090070e+04 1.01969331e+05 -1.32484516e+05 2 2.98087456e+05 -1.47969870e+05 3.37703951e+05 | 2.98087456e+05 -1.47969870e+05 3.37703951e+05 3 -6.74995076e+04 5.64037564e+04 5.53317663e+04 | -6.74995076e+04 5.64037564e+04 5.53317663e+04 4 -2.99796955e+05 -1.04032171e+04 -2.60551201e+05 | -2.99796955e+05 -1.04032171e+04 -2.60551201e+05 5 6.92090070e+04 1.01969331e+05 -1.32484516e+05 | 6.92090070e+04 1.01969331e+05 -1.32484516e+05 6 2.98087456e+05 -1.47969870e+05 3.37703951e+05 | 2.98087456e+05 -1.47969870e+05 3.37703951e+05 7 -6.74995076e+04 5.64037564e+04 5.53317663e+04 | -6.74995076e+04 5.64037564e+04 5.53317663e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pr, PBC = FFT (Configuration in file "config-Pr-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 187267.07388381835 2^p V(r_1,...,r_N) = 187267.07388381864 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.07373471e+05 -1.74341651e+05 1.64669610e+05 | -1.07373471e+05 -1.74341651e+05 1.64669610e+05 1 3.67173259e+04 2.01433190e+05 1.65304131e+05 | 3.67173259e+04 2.01433190e+05 1.65304131e+05 2 1.26392742e+05 -1.84416728e+05 -2.11817672e+05 | 1.26392742e+05 -1.84416728e+05 -2.11817672e+05 3 -5.57365968e+04 1.57325190e+05 -1.18156069e+05 | -5.57365968e+04 1.57325190e+05 -1.18156069e+05 4 -1.07373471e+05 -1.74341651e+05 1.64669610e+05 | -1.07373471e+05 -1.74341651e+05 1.64669610e+05 5 3.67173259e+04 2.01433190e+05 1.65304131e+05 | 3.67173259e+04 2.01433190e+05 1.65304131e+05 6 1.26392742e+05 -1.84416728e+05 -2.11817672e+05 | 1.26392742e+05 -1.84416728e+05 -2.11817672e+05 7 -5.57365968e+04 1.57325190e+05 -1.18156069e+05 | -5.57365968e+04 1.57325190e+05 -1.18156069e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTT (Configuration in file "config-Pt-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 17707.903308175966 2^p V(r_1,...,r_N) = 17707.903308175297 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.40520728e+03 3.24244957e+03 3.08049517e+03 | -1.40520728e+03 3.24244957e+03 3.08049517e+03 1 7.58178098e+02 -1.12629688e+03 -1.68389039e+03 | 7.58178098e+02 -1.12629688e+03 -1.68389039e+03 2 3.62800442e+03 3.75908077e+03 7.31055734e+02 | 3.62800442e+03 3.75908077e+03 7.31055734e+02 3 -2.98097524e+03 -5.87523346e+03 -2.12766051e+03 | -2.98097524e+03 -5.87523346e+03 -2.12766051e+03 4 -1.40520728e+03 3.24244957e+03 3.08049517e+03 | -1.40520728e+03 3.24244957e+03 3.08049517e+03 5 7.58178098e+02 -1.12629688e+03 -1.68389039e+03 | 7.58178098e+02 -1.12629688e+03 -1.68389039e+03 6 3.62800442e+03 3.75908077e+03 7.31055734e+02 | 3.62800442e+03 3.75908077e+03 7.31055734e+02 7 -2.98097524e+03 -5.87523346e+03 -2.12766051e+03 | -2.98097524e+03 -5.87523346e+03 -2.12766051e+03 8 -1.40520728e+03 3.24244957e+03 3.08049517e+03 | -1.40520728e+03 3.24244957e+03 3.08049517e+03 9 7.58178098e+02 -1.12629688e+03 -1.68389039e+03 | 7.58178098e+02 -1.12629688e+03 -1.68389039e+03 10 3.62800442e+03 3.75908077e+03 7.31055734e+02 | 3.62800442e+03 3.75908077e+03 7.31055734e+02 11 -2.98097524e+03 -5.87523346e+03 -2.12766051e+03 | -2.98097524e+03 -5.87523346e+03 -2.12766051e+03 12 -1.40520728e+03 3.24244957e+03 3.08049517e+03 | -1.40520728e+03 3.24244957e+03 3.08049517e+03 13 7.58178098e+02 -1.12629688e+03 -1.68389039e+03 | 7.58178098e+02 -1.12629688e+03 -1.68389039e+03 14 3.62800442e+03 3.75908077e+03 7.31055734e+02 | 3.62800442e+03 3.75908077e+03 7.31055734e+02 15 -2.98097524e+03 -5.87523346e+03 -2.12766051e+03 | -2.98097524e+03 -5.87523346e+03 -2.12766051e+03 16 -1.40520728e+03 3.24244957e+03 3.08049517e+03 | -1.40520728e+03 3.24244957e+03 3.08049517e+03 17 7.58178098e+02 -1.12629688e+03 -1.68389039e+03 | 7.58178098e+02 -1.12629688e+03 -1.68389039e+03 18 3.62800442e+03 3.75908077e+03 7.31055734e+02 | 3.62800442e+03 3.75908077e+03 7.31055734e+02 19 -2.98097524e+03 -5.87523346e+03 -2.12766051e+03 | -2.98097524e+03 -5.87523346e+03 -2.12766051e+03 20 -1.40520728e+03 3.24244957e+03 3.08049517e+03 | -1.40520728e+03 3.24244957e+03 3.08049517e+03 21 7.58178098e+02 -1.12629688e+03 -1.68389039e+03 | 7.58178098e+02 -1.12629688e+03 -1.68389039e+03 22 3.62800442e+03 3.75908077e+03 7.31055734e+02 | 3.62800442e+03 3.75908077e+03 7.31055734e+02 23 -2.98097524e+03 -5.87523346e+03 -2.12766051e+03 | -2.98097524e+03 -5.87523346e+03 -2.12766051e+03 24 -1.40520728e+03 3.24244957e+03 3.08049517e+03 | -1.40520728e+03 3.24244957e+03 3.08049517e+03 25 7.58178098e+02 -1.12629688e+03 -1.68389039e+03 | 7.58178098e+02 -1.12629688e+03 -1.68389039e+03 26 3.62800442e+03 3.75908077e+03 7.31055734e+02 | 3.62800442e+03 3.75908077e+03 7.31055734e+02 27 -2.98097524e+03 -5.87523346e+03 -2.12766051e+03 | -2.98097524e+03 -5.87523346e+03 -2.12766051e+03 28 -1.40520728e+03 3.24244957e+03 3.08049517e+03 | -1.40520728e+03 3.24244957e+03 3.08049517e+03 29 7.58178098e+02 -1.12629688e+03 -1.68389039e+03 | 7.58178098e+02 -1.12629688e+03 -1.68389039e+03 30 3.62800442e+03 3.75908077e+03 7.31055734e+02 | 3.62800442e+03 3.75908077e+03 7.31055734e+02 31 -2.98097524e+03 -5.87523346e+03 -2.12766051e+03 | -2.98097524e+03 -5.87523346e+03 -2.12766051e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTF (Configuration in file "config-Pt-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12586.624327969643 2^p V(r_1,...,r_N) = 12586.624327969479 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.02240606e+03 5.19246625e+03 -5.65722537e+03 | 8.02240606e+03 5.19246625e+03 -5.65722537e+03 1 -4.81871500e+03 -8.21626801e+03 -5.31281653e+03 | -4.81871500e+03 -8.21626801e+03 -5.31281653e+03 2 -4.71080466e+03 5.20050001e+03 8.33890627e+03 | -4.71080466e+03 5.20050001e+03 8.33890627e+03 3 1.50711361e+03 -2.17669825e+03 2.63113563e+03 | 1.50711361e+03 -2.17669825e+03 2.63113563e+03 4 8.02240606e+03 5.19246625e+03 -5.65722537e+03 | 8.02240606e+03 5.19246625e+03 -5.65722537e+03 5 -4.81871500e+03 -8.21626801e+03 -5.31281653e+03 | -4.81871500e+03 -8.21626801e+03 -5.31281653e+03 6 -4.71080466e+03 5.20050001e+03 8.33890627e+03 | -4.71080466e+03 5.20050001e+03 8.33890627e+03 7 1.50711361e+03 -2.17669825e+03 2.63113563e+03 | 1.50711361e+03 -2.17669825e+03 2.63113563e+03 8 8.02240606e+03 5.19246625e+03 -5.65722537e+03 | 8.02240606e+03 5.19246625e+03 -5.65722537e+03 9 -4.81871500e+03 -8.21626801e+03 -5.31281653e+03 | -4.81871500e+03 -8.21626801e+03 -5.31281653e+03 10 -4.71080466e+03 5.20050001e+03 8.33890627e+03 | -4.71080466e+03 5.20050001e+03 8.33890627e+03 11 1.50711361e+03 -2.17669825e+03 2.63113563e+03 | 1.50711361e+03 -2.17669825e+03 2.63113563e+03 12 8.02240606e+03 5.19246625e+03 -5.65722537e+03 | 8.02240606e+03 5.19246625e+03 -5.65722537e+03 13 -4.81871500e+03 -8.21626801e+03 -5.31281653e+03 | -4.81871500e+03 -8.21626801e+03 -5.31281653e+03 14 -4.71080466e+03 5.20050001e+03 8.33890627e+03 | -4.71080466e+03 5.20050001e+03 8.33890627e+03 15 1.50711361e+03 -2.17669825e+03 2.63113563e+03 | 1.50711361e+03 -2.17669825e+03 2.63113563e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFT (Configuration in file "config-Pt-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 27327.201414507268 2^p V(r_1,...,r_N) = 27327.201414507286 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.79585668e+03 -4.62101263e+03 -5.68450067e+03 | 7.79585668e+03 -4.62101263e+03 -5.68450067e+03 1 -2.28548342e+04 1.96750530e+03 -2.88037323e+04 | -2.28548342e+04 1.96750530e+03 -2.88037323e+04 2 -7.01632014e+03 -6.03197610e+03 1.09526822e+04 | -7.01632014e+03 -6.03197610e+03 1.09526822e+04 3 2.20752977e+04 8.68548343e+03 2.35355508e+04 | 2.20752977e+04 8.68548343e+03 2.35355508e+04 4 7.79585668e+03 -4.62101263e+03 -5.68450067e+03 | 7.79585668e+03 -4.62101263e+03 -5.68450067e+03 5 -2.28548342e+04 1.96750530e+03 -2.88037323e+04 | -2.28548342e+04 1.96750530e+03 -2.88037323e+04 6 -7.01632014e+03 -6.03197610e+03 1.09526822e+04 | -7.01632014e+03 -6.03197610e+03 1.09526822e+04 7 2.20752977e+04 8.68548343e+03 2.35355508e+04 | 2.20752977e+04 8.68548343e+03 2.35355508e+04 8 7.79585668e+03 -4.62101263e+03 -5.68450067e+03 | 7.79585668e+03 -4.62101263e+03 -5.68450067e+03 9 -2.28548342e+04 1.96750530e+03 -2.88037323e+04 | -2.28548342e+04 1.96750530e+03 -2.88037323e+04 10 -7.01632014e+03 -6.03197610e+03 1.09526822e+04 | -7.01632014e+03 -6.03197610e+03 1.09526822e+04 11 2.20752977e+04 8.68548343e+03 2.35355508e+04 | 2.20752977e+04 8.68548343e+03 2.35355508e+04 12 7.79585668e+03 -4.62101263e+03 -5.68450067e+03 | 7.79585668e+03 -4.62101263e+03 -5.68450067e+03 13 -2.28548342e+04 1.96750530e+03 -2.88037323e+04 | -2.28548342e+04 1.96750530e+03 -2.88037323e+04 14 -7.01632014e+03 -6.03197610e+03 1.09526822e+04 | -7.01632014e+03 -6.03197610e+03 1.09526822e+04 15 2.20752977e+04 8.68548343e+03 2.35355508e+04 | 2.20752977e+04 8.68548343e+03 2.35355508e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFF (Configuration in file "config-Pt-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2856.3684578418056 2^p V(r_1,...,r_N) = 2856.3684578418074 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.68261817e+03 -5.17143044e+02 -3.14561090e+03 | 2.68261817e+03 -5.17143044e+02 -3.14561090e+03 1 1.99731290e+03 1.70142897e+03 -3.62704108e+03 | 1.99731290e+03 1.70142897e+03 -3.62704108e+03 2 -2.35640265e+03 -1.53489879e+03 3.80592195e+03 | -2.35640265e+03 -1.53489879e+03 3.80592195e+03 3 -2.32352842e+03 3.50612860e+02 2.96673003e+03 | -2.32352842e+03 3.50612860e+02 2.96673003e+03 4 2.68261817e+03 -5.17143044e+02 -3.14561090e+03 | 2.68261817e+03 -5.17143044e+02 -3.14561090e+03 5 1.99731290e+03 1.70142897e+03 -3.62704108e+03 | 1.99731290e+03 1.70142897e+03 -3.62704108e+03 6 -2.35640265e+03 -1.53489879e+03 3.80592195e+03 | -2.35640265e+03 -1.53489879e+03 3.80592195e+03 7 -2.32352842e+03 3.50612860e+02 2.96673003e+03 | -2.32352842e+03 3.50612860e+02 2.96673003e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTT (Configuration in file "config-Pt-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9763.454616940078 2^p V(r_1,...,r_N) = 9763.454616939991 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.72404486e+03 1.16110351e+03 -4.80882073e+03 | -5.72404486e+03 1.16110351e+03 -4.80882073e+03 1 2.25154626e+03 -5.05658288e+03 -4.81632252e+03 | 2.25154626e+03 -5.05658288e+03 -4.81632252e+03 2 5.16736644e+03 5.16789345e+03 7.99082065e+03 | 5.16736644e+03 5.16789345e+03 7.99082065e+03 3 -1.69486785e+03 -1.27241409e+03 1.63432260e+03 | -1.69486785e+03 -1.27241409e+03 1.63432260e+03 4 -5.72404486e+03 1.16110351e+03 -4.80882073e+03 | -5.72404486e+03 1.16110351e+03 -4.80882073e+03 5 2.25154626e+03 -5.05658288e+03 -4.81632252e+03 | 2.25154626e+03 -5.05658288e+03 -4.81632252e+03 6 5.16736644e+03 5.16789345e+03 7.99082065e+03 | 5.16736644e+03 5.16789345e+03 7.99082065e+03 7 -1.69486785e+03 -1.27241409e+03 1.63432260e+03 | -1.69486785e+03 -1.27241409e+03 1.63432260e+03 8 -5.72404486e+03 1.16110351e+03 -4.80882073e+03 | -5.72404486e+03 1.16110351e+03 -4.80882073e+03 9 2.25154626e+03 -5.05658288e+03 -4.81632252e+03 | 2.25154626e+03 -5.05658288e+03 -4.81632252e+03 10 5.16736644e+03 5.16789345e+03 7.99082065e+03 | 5.16736644e+03 5.16789345e+03 7.99082065e+03 11 -1.69486785e+03 -1.27241409e+03 1.63432260e+03 | -1.69486785e+03 -1.27241409e+03 1.63432260e+03 12 -5.72404486e+03 1.16110351e+03 -4.80882073e+03 | -5.72404486e+03 1.16110351e+03 -4.80882073e+03 13 2.25154626e+03 -5.05658288e+03 -4.81632252e+03 | 2.25154626e+03 -5.05658288e+03 -4.81632252e+03 14 5.16736644e+03 5.16789345e+03 7.99082065e+03 | 5.16736644e+03 5.16789345e+03 7.99082065e+03 15 -1.69486785e+03 -1.27241409e+03 1.63432260e+03 | -1.69486785e+03 -1.27241409e+03 1.63432260e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTF (Configuration in file "config-Pt-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3223.1075602788064 2^p V(r_1,...,r_N) = 3223.1075602788073 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.61512661e+03 1.94328028e+03 -9.94589219e+02 | -2.61512661e+03 1.94328028e+03 -9.94589219e+02 1 3.46205638e+03 -2.90236314e+03 -4.52917468e+03 | 3.46205638e+03 -2.90236314e+03 -4.52917468e+03 2 1.59503728e+03 1.24799358e+03 2.57000669e+03 | 1.59503728e+03 1.24799358e+03 2.57000669e+03 3 -2.44196704e+03 -2.88910720e+02 2.95375721e+03 | -2.44196704e+03 -2.88910720e+02 2.95375721e+03 4 -2.61512661e+03 1.94328028e+03 -9.94589219e+02 | -2.61512661e+03 1.94328028e+03 -9.94589219e+02 5 3.46205638e+03 -2.90236314e+03 -4.52917468e+03 | 3.46205638e+03 -2.90236314e+03 -4.52917468e+03 6 1.59503728e+03 1.24799358e+03 2.57000669e+03 | 1.59503728e+03 1.24799358e+03 2.57000669e+03 7 -2.44196704e+03 -2.88910720e+02 2.95375721e+03 | -2.44196704e+03 -2.88910720e+02 2.95375721e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FFT (Configuration in file "config-Pt-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3082.508100066699 2^p V(r_1,...,r_N) = 3082.5081000666974 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.35229266e+03 -2.29067166e+03 -1.39198349e+03 | -1.35229266e+03 -2.29067166e+03 -1.39198349e+03 1 4.18230577e+03 2.27887624e+03 -4.24198720e+03 | 4.18230577e+03 2.27887624e+03 -4.24198720e+03 2 1.32218670e+03 -1.71302580e+03 1.06229324e+03 | 1.32218670e+03 -1.71302580e+03 1.06229324e+03 3 -4.15219981e+03 1.72482123e+03 4.57167745e+03 | -4.15219981e+03 1.72482123e+03 4.57167745e+03 4 -1.35229266e+03 -2.29067166e+03 -1.39198349e+03 | -1.35229266e+03 -2.29067166e+03 -1.39198349e+03 5 4.18230577e+03 2.27887624e+03 -4.24198720e+03 | 4.18230577e+03 2.27887624e+03 -4.24198720e+03 6 1.32218670e+03 -1.71302580e+03 1.06229324e+03 | 1.32218670e+03 -1.71302580e+03 1.06229324e+03 7 -4.15219981e+03 1.72482123e+03 4.57167745e+03 | -4.15219981e+03 1.72482123e+03 4.57167745e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pu, PBC = TTT (Configuration in file "config-Pu-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 209408.3282612961 2^p V(r_1,...,r_N) = 209408.32826128203 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.88110500e+04 -5.20158713e+04 2.39640624e+04 | -3.88110500e+04 -5.20158713e+04 2.39640624e+04 1 5.32116023e+04 5.59698316e+04 3.55598827e+04 | 5.32116023e+04 5.59698316e+04 3.55598827e+04 2 2.66967308e+03 -2.18641534e+04 -2.67068619e+04 | 2.66967308e+03 -2.18641534e+04 -2.67068619e+04 3 -1.70702254e+04 1.79101931e+04 -3.28170832e+04 | -1.70702254e+04 1.79101931e+04 -3.28170832e+04 4 -3.88110500e+04 -5.20158713e+04 2.39640624e+04 | -3.88110500e+04 -5.20158713e+04 2.39640624e+04 5 5.32116023e+04 5.59698316e+04 3.55598827e+04 | 5.32116023e+04 5.59698316e+04 3.55598827e+04 6 2.66967308e+03 -2.18641534e+04 -2.67068619e+04 | 2.66967308e+03 -2.18641534e+04 -2.67068619e+04 7 -1.70702254e+04 1.79101931e+04 -3.28170832e+04 | -1.70702254e+04 1.79101931e+04 -3.28170832e+04 8 -3.88110500e+04 -5.20158713e+04 2.39640624e+04 | -3.88110500e+04 -5.20158713e+04 2.39640624e+04 9 5.32116023e+04 5.59698316e+04 3.55598827e+04 | 5.32116023e+04 5.59698316e+04 3.55598827e+04 10 2.66967308e+03 -2.18641534e+04 -2.67068619e+04 | 2.66967308e+03 -2.18641534e+04 -2.67068619e+04 11 -1.70702254e+04 1.79101931e+04 -3.28170832e+04 | -1.70702254e+04 1.79101931e+04 -3.28170832e+04 12 -3.88110500e+04 -5.20158713e+04 2.39640624e+04 | -3.88110500e+04 -5.20158713e+04 2.39640624e+04 13 5.32116023e+04 5.59698316e+04 3.55598827e+04 | 5.32116023e+04 5.59698316e+04 3.55598827e+04 14 2.66967308e+03 -2.18641534e+04 -2.67068619e+04 | 2.66967308e+03 -2.18641534e+04 -2.67068619e+04 15 -1.70702254e+04 1.79101931e+04 -3.28170832e+04 | -1.70702254e+04 1.79101931e+04 -3.28170832e+04 16 -3.88110500e+04 -5.20158713e+04 2.39640624e+04 | -3.88110500e+04 -5.20158713e+04 2.39640624e+04 17 5.32116023e+04 5.59698316e+04 3.55598827e+04 | 5.32116023e+04 5.59698316e+04 3.55598827e+04 18 2.66967308e+03 -2.18641534e+04 -2.67068619e+04 | 2.66967308e+03 -2.18641534e+04 -2.67068619e+04 19 -1.70702254e+04 1.79101931e+04 -3.28170832e+04 | -1.70702254e+04 1.79101931e+04 -3.28170832e+04 20 -3.88110500e+04 -5.20158713e+04 2.39640624e+04 | -3.88110500e+04 -5.20158713e+04 2.39640624e+04 21 5.32116023e+04 5.59698316e+04 3.55598827e+04 | 5.32116023e+04 5.59698316e+04 3.55598827e+04 22 2.66967308e+03 -2.18641534e+04 -2.67068619e+04 | 2.66967308e+03 -2.18641534e+04 -2.67068619e+04 23 -1.70702254e+04 1.79101931e+04 -3.28170832e+04 | -1.70702254e+04 1.79101931e+04 -3.28170832e+04 24 -3.88110500e+04 -5.20158713e+04 2.39640624e+04 | -3.88110500e+04 -5.20158713e+04 2.39640624e+04 25 5.32116023e+04 5.59698316e+04 3.55598827e+04 | 5.32116023e+04 5.59698316e+04 3.55598827e+04 26 2.66967308e+03 -2.18641534e+04 -2.67068619e+04 | 2.66967308e+03 -2.18641534e+04 -2.67068619e+04 27 -1.70702254e+04 1.79101931e+04 -3.28170832e+04 | -1.70702254e+04 1.79101931e+04 -3.28170832e+04 28 -3.88110500e+04 -5.20158713e+04 2.39640624e+04 | -3.88110500e+04 -5.20158713e+04 2.39640624e+04 29 5.32116023e+04 5.59698316e+04 3.55598827e+04 | 5.32116023e+04 5.59698316e+04 3.55598827e+04 30 2.66967308e+03 -2.18641534e+04 -2.67068619e+04 | 2.66967308e+03 -2.18641534e+04 -2.67068619e+04 31 -1.70702254e+04 1.79101931e+04 -3.28170832e+04 | -1.70702254e+04 1.79101931e+04 -3.28170832e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pu, PBC = TTF (Configuration in file "config-Pu-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 186625.90273940953 2^p V(r_1,...,r_N) = 186625.9027394108 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.47020838e+04 1.04269694e+05 -1.26530985e+05 | -2.47020838e+04 1.04269694e+05 -1.26530985e+05 1 5.01226316e+04 4.95051191e+04 -5.21136200e+04 | 5.01226316e+04 4.95051191e+04 -5.21136200e+04 2 1.22958213e+04 -1.77540760e+04 4.22971048e+04 | 1.22958213e+04 -1.77540760e+04 4.22971048e+04 3 -3.77163692e+04 -1.36020737e+05 1.36347501e+05 | -3.77163692e+04 -1.36020737e+05 1.36347501e+05 4 -2.47020838e+04 1.04269694e+05 -1.26530985e+05 | -2.47020838e+04 1.04269694e+05 -1.26530985e+05 5 5.01226316e+04 4.95051191e+04 -5.21136200e+04 | 5.01226316e+04 4.95051191e+04 -5.21136200e+04 6 1.22958213e+04 -1.77540760e+04 4.22971048e+04 | 1.22958213e+04 -1.77540760e+04 4.22971048e+04 7 -3.77163692e+04 -1.36020737e+05 1.36347501e+05 | -3.77163692e+04 -1.36020737e+05 1.36347501e+05 8 -2.47020838e+04 1.04269694e+05 -1.26530985e+05 | -2.47020838e+04 1.04269694e+05 -1.26530985e+05 9 5.01226316e+04 4.95051191e+04 -5.21136200e+04 | 5.01226316e+04 4.95051191e+04 -5.21136200e+04 10 1.22958213e+04 -1.77540760e+04 4.22971048e+04 | 1.22958213e+04 -1.77540760e+04 4.22971048e+04 11 -3.77163692e+04 -1.36020737e+05 1.36347501e+05 | -3.77163692e+04 -1.36020737e+05 1.36347501e+05 12 -2.47020838e+04 1.04269694e+05 -1.26530985e+05 | -2.47020838e+04 1.04269694e+05 -1.26530985e+05 13 5.01226316e+04 4.95051191e+04 -5.21136200e+04 | 5.01226316e+04 4.95051191e+04 -5.21136200e+04 14 1.22958213e+04 -1.77540760e+04 4.22971048e+04 | 1.22958213e+04 -1.77540760e+04 4.22971048e+04 15 -3.77163692e+04 -1.36020737e+05 1.36347501e+05 | -3.77163692e+04 -1.36020737e+05 1.36347501e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pu, PBC = TFT (Configuration in file "config-Pu-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 82653.9791570762 2^p V(r_1,...,r_N) = 82653.9791570764 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.50376684e+03 -3.54453000e+04 -3.31600383e+04 | 2.50376684e+03 -3.54453000e+04 -3.31600383e+04 1 1.21849953e+04 1.30952857e+04 -1.66348302e+04 | 1.21849953e+04 1.30952857e+04 -1.66348302e+04 2 -2.23056871e+04 -2.80530738e+04 1.08156121e+04 | -2.23056871e+04 -2.80530738e+04 1.08156121e+04 3 7.61692503e+03 5.04030882e+04 3.89792564e+04 | 7.61692503e+03 5.04030882e+04 3.89792564e+04 4 2.50376684e+03 -3.54453000e+04 -3.31600383e+04 | 2.50376684e+03 -3.54453000e+04 -3.31600383e+04 5 1.21849953e+04 1.30952857e+04 -1.66348302e+04 | 1.21849953e+04 1.30952857e+04 -1.66348302e+04 6 -2.23056871e+04 -2.80530738e+04 1.08156121e+04 | -2.23056871e+04 -2.80530738e+04 1.08156121e+04 7 7.61692503e+03 5.04030882e+04 3.89792564e+04 | 7.61692503e+03 5.04030882e+04 3.89792564e+04 8 2.50376684e+03 -3.54453000e+04 -3.31600383e+04 | 2.50376684e+03 -3.54453000e+04 -3.31600383e+04 9 1.21849953e+04 1.30952857e+04 -1.66348302e+04 | 1.21849953e+04 1.30952857e+04 -1.66348302e+04 10 -2.23056871e+04 -2.80530738e+04 1.08156121e+04 | -2.23056871e+04 -2.80530738e+04 1.08156121e+04 11 7.61692503e+03 5.04030882e+04 3.89792564e+04 | 7.61692503e+03 5.04030882e+04 3.89792564e+04 12 2.50376684e+03 -3.54453000e+04 -3.31600383e+04 | 2.50376684e+03 -3.54453000e+04 -3.31600383e+04 13 1.21849953e+04 1.30952857e+04 -1.66348302e+04 | 1.21849953e+04 1.30952857e+04 -1.66348302e+04 14 -2.23056871e+04 -2.80530738e+04 1.08156121e+04 | -2.23056871e+04 -2.80530738e+04 1.08156121e+04 15 7.61692503e+03 5.04030882e+04 3.89792564e+04 | 7.61692503e+03 5.04030882e+04 3.89792564e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pu, PBC = TFF (Configuration in file "config-Pu-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 118696.46241412692 2^p V(r_1,...,r_N) = 118696.46241412667 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.09366225e+05 -5.39540604e+04 -1.06324041e+05 | 1.09366225e+05 -5.39540604e+04 -1.06324041e+05 1 -6.05442730e+04 1.47551839e+05 -1.59002124e+05 | -6.05442730e+04 1.47551839e+05 -1.59002124e+05 2 -9.34254892e+04 -1.42320204e+05 2.40313730e+05 | -9.34254892e+04 -1.42320204e+05 2.40313730e+05 3 4.46035376e+04 4.87224256e+04 2.50124346e+04 | 4.46035376e+04 4.87224256e+04 2.50124346e+04 4 1.09366225e+05 -5.39540604e+04 -1.06324041e+05 | 1.09366225e+05 -5.39540604e+04 -1.06324041e+05 5 -6.05442730e+04 1.47551839e+05 -1.59002124e+05 | -6.05442730e+04 1.47551839e+05 -1.59002124e+05 6 -9.34254892e+04 -1.42320204e+05 2.40313730e+05 | -9.34254892e+04 -1.42320204e+05 2.40313730e+05 7 4.46035376e+04 4.87224256e+04 2.50124346e+04 | 4.46035376e+04 4.87224256e+04 2.50124346e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pu, PBC = FTT (Configuration in file "config-Pu-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 144301.71182092943 2^p V(r_1,...,r_N) = 144301.71182093013 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.59476310e+04 7.85540569e+04 7.51813211e+04 | -1.59476310e+04 7.85540569e+04 7.51813211e+04 1 1.43381619e+04 -4.08233370e+04 -3.58553551e+04 | 1.43381619e+04 -4.08233370e+04 -3.58553551e+04 2 4.25501993e+04 6.79861681e+04 2.97621946e+04 | 4.25501993e+04 6.79861681e+04 2.97621946e+04 3 -4.09407302e+04 -1.05716888e+05 -6.90881606e+04 | -4.09407302e+04 -1.05716888e+05 -6.90881606e+04 4 -1.59476310e+04 7.85540569e+04 7.51813211e+04 | -1.59476310e+04 7.85540569e+04 7.51813211e+04 5 1.43381619e+04 -4.08233370e+04 -3.58553551e+04 | 1.43381619e+04 -4.08233370e+04 -3.58553551e+04 6 4.25501993e+04 6.79861681e+04 2.97621946e+04 | 4.25501993e+04 6.79861681e+04 2.97621946e+04 7 -4.09407302e+04 -1.05716888e+05 -6.90881606e+04 | -4.09407302e+04 -1.05716888e+05 -6.90881606e+04 8 -1.59476310e+04 7.85540569e+04 7.51813211e+04 | -1.59476310e+04 7.85540569e+04 7.51813211e+04 9 1.43381619e+04 -4.08233370e+04 -3.58553551e+04 | 1.43381619e+04 -4.08233370e+04 -3.58553551e+04 10 4.25501993e+04 6.79861681e+04 2.97621946e+04 | 4.25501993e+04 6.79861681e+04 2.97621946e+04 11 -4.09407302e+04 -1.05716888e+05 -6.90881606e+04 | -4.09407302e+04 -1.05716888e+05 -6.90881606e+04 12 -1.59476310e+04 7.85540569e+04 7.51813211e+04 | -1.59476310e+04 7.85540569e+04 7.51813211e+04 13 1.43381619e+04 -4.08233370e+04 -3.58553551e+04 | 1.43381619e+04 -4.08233370e+04 -3.58553551e+04 14 4.25501993e+04 6.79861681e+04 2.97621946e+04 | 4.25501993e+04 6.79861681e+04 2.97621946e+04 15 -4.09407302e+04 -1.05716888e+05 -6.90881606e+04 | -4.09407302e+04 -1.05716888e+05 -6.90881606e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pu, PBC = FTF (Configuration in file "config-Pu-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14029.068501077636 2^p V(r_1,...,r_N) = 14029.06850107762 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.31473331e+04 7.56669291e+03 -5.60775724e+03 | -1.31473331e+04 7.56669291e+03 -5.60775724e+03 1 9.21545480e+03 -4.25322603e+03 -1.22649832e+04 | 9.21545480e+03 -4.25322603e+03 -1.22649832e+04 2 7.73312951e+03 -1.95762348e+03 1.13772351e+04 | 7.73312951e+03 -1.95762348e+03 1.13772351e+04 3 -3.80125118e+03 -1.35584340e+03 6.49550533e+03 | -3.80125118e+03 -1.35584340e+03 6.49550533e+03 4 -1.31473331e+04 7.56669291e+03 -5.60775724e+03 | -1.31473331e+04 7.56669291e+03 -5.60775724e+03 5 9.21545480e+03 -4.25322603e+03 -1.22649832e+04 | 9.21545480e+03 -4.25322603e+03 -1.22649832e+04 6 7.73312951e+03 -1.95762348e+03 1.13772351e+04 | 7.73312951e+03 -1.95762348e+03 1.13772351e+04 7 -3.80125118e+03 -1.35584340e+03 6.49550533e+03 | -3.80125118e+03 -1.35584340e+03 6.49550533e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pu, PBC = FFT (Configuration in file "config-Pu-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 37797.858602772016 2^p V(r_1,...,r_N) = 37797.858602772045 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.02132548e+04 -4.43578249e+04 -3.38334928e+02 | -4.02132548e+04 -4.43578249e+04 -3.38334928e+02 1 4.26632752e+04 5.05712296e+04 1.34645766e+04 | 4.26632752e+04 5.05712296e+04 1.34645766e+04 2 2.08992805e+04 -1.88903692e+04 -2.63835225e+03 | 2.08992805e+04 -1.88903692e+04 -2.63835225e+03 3 -2.33493009e+04 1.26769645e+04 -1.04878894e+04 | -2.33493009e+04 1.26769645e+04 -1.04878894e+04 4 -4.02132548e+04 -4.43578249e+04 -3.38334928e+02 | -4.02132548e+04 -4.43578249e+04 -3.38334928e+02 5 4.26632752e+04 5.05712296e+04 1.34645766e+04 | 4.26632752e+04 5.05712296e+04 1.34645766e+04 6 2.08992805e+04 -1.88903692e+04 -2.63835225e+03 | 2.08992805e+04 -1.88903692e+04 -2.63835225e+03 7 -2.33493009e+04 1.26769645e+04 -1.04878894e+04 | -2.33493009e+04 1.26769645e+04 -1.04878894e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ra, PBC = TTT (Configuration in file "config-Ra-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6999454.541817741 2^p V(r_1,...,r_N) = 6999454.541818018 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.52111213e+06 -8.11504271e+05 -1.70771389e+06 | 1.52111213e+06 -8.11504271e+05 -1.70771389e+06 1 -7.19655096e+05 7.38142251e+05 -6.30878022e+05 | -7.19655096e+05 7.38142251e+05 -6.30878022e+05 2 -1.77925951e+06 -1.07127662e+06 1.65236320e+06 | -1.77925951e+06 -1.07127662e+06 1.65236320e+06 3 9.77802477e+05 1.14463864e+06 6.86228709e+05 | 9.77802477e+05 1.14463864e+06 6.86228709e+05 4 1.52111213e+06 -8.11504271e+05 -1.70771389e+06 | 1.52111213e+06 -8.11504271e+05 -1.70771389e+06 5 -7.19655096e+05 7.38142251e+05 -6.30878022e+05 | -7.19655096e+05 7.38142251e+05 -6.30878022e+05 6 -1.77925951e+06 -1.07127662e+06 1.65236320e+06 | -1.77925951e+06 -1.07127662e+06 1.65236320e+06 7 9.77802477e+05 1.14463864e+06 6.86228709e+05 | 9.77802477e+05 1.14463864e+06 6.86228709e+05 8 1.52111213e+06 -8.11504271e+05 -1.70771389e+06 | 1.52111213e+06 -8.11504271e+05 -1.70771389e+06 9 -7.19655096e+05 7.38142251e+05 -6.30878022e+05 | -7.19655096e+05 7.38142251e+05 -6.30878022e+05 10 -1.77925951e+06 -1.07127662e+06 1.65236320e+06 | -1.77925951e+06 -1.07127662e+06 1.65236320e+06 11 9.77802477e+05 1.14463864e+06 6.86228709e+05 | 9.77802477e+05 1.14463864e+06 6.86228709e+05 12 1.52111213e+06 -8.11504271e+05 -1.70771389e+06 | 1.52111213e+06 -8.11504271e+05 -1.70771389e+06 13 -7.19655096e+05 7.38142251e+05 -6.30878022e+05 | -7.19655096e+05 7.38142251e+05 -6.30878022e+05 14 -1.77925951e+06 -1.07127662e+06 1.65236320e+06 | -1.77925951e+06 -1.07127662e+06 1.65236320e+06 15 9.77802477e+05 1.14463864e+06 6.86228709e+05 | 9.77802477e+05 1.14463864e+06 6.86228709e+05 16 1.52111213e+06 -8.11504271e+05 -1.70771389e+06 | 1.52111213e+06 -8.11504271e+05 -1.70771389e+06 17 -7.19655096e+05 7.38142251e+05 -6.30878022e+05 | -7.19655096e+05 7.38142251e+05 -6.30878022e+05 18 -1.77925951e+06 -1.07127662e+06 1.65236320e+06 | -1.77925951e+06 -1.07127662e+06 1.65236320e+06 19 9.77802477e+05 1.14463864e+06 6.86228709e+05 | 9.77802477e+05 1.14463864e+06 6.86228709e+05 20 1.52111213e+06 -8.11504271e+05 -1.70771389e+06 | 1.52111213e+06 -8.11504271e+05 -1.70771389e+06 21 -7.19655096e+05 7.38142251e+05 -6.30878022e+05 | -7.19655096e+05 7.38142251e+05 -6.30878022e+05 22 -1.77925951e+06 -1.07127662e+06 1.65236320e+06 | -1.77925951e+06 -1.07127662e+06 1.65236320e+06 23 9.77802477e+05 1.14463864e+06 6.86228709e+05 | 9.77802477e+05 1.14463864e+06 6.86228709e+05 24 1.52111213e+06 -8.11504271e+05 -1.70771389e+06 | 1.52111213e+06 -8.11504271e+05 -1.70771389e+06 25 -7.19655096e+05 7.38142251e+05 -6.30878022e+05 | -7.19655096e+05 7.38142251e+05 -6.30878022e+05 26 -1.77925951e+06 -1.07127662e+06 1.65236320e+06 | -1.77925951e+06 -1.07127662e+06 1.65236320e+06 27 9.77802477e+05 1.14463864e+06 6.86228709e+05 | 9.77802477e+05 1.14463864e+06 6.86228709e+05 28 1.52111213e+06 -8.11504271e+05 -1.70771389e+06 | 1.52111213e+06 -8.11504271e+05 -1.70771389e+06 29 -7.19655096e+05 7.38142251e+05 -6.30878022e+05 | -7.19655096e+05 7.38142251e+05 -6.30878022e+05 30 -1.77925951e+06 -1.07127662e+06 1.65236320e+06 | -1.77925951e+06 -1.07127662e+06 1.65236320e+06 31 9.77802477e+05 1.14463864e+06 6.86228709e+05 | 9.77802477e+05 1.14463864e+06 6.86228709e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ra, PBC = TTF (Configuration in file "config-Ra-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1770409.8135661567 2^p V(r_1,...,r_N) = 1770409.8135661718 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.02477957e+05 8.17673997e+05 -1.07864539e+06 | 1.02477957e+05 8.17673997e+05 -1.07864539e+06 1 -3.91406550e+04 1.72059805e+05 -5.44871890e+05 | -3.91406550e+04 1.72059805e+05 -5.44871890e+05 2 -1.48079550e+05 -2.35273562e+05 4.42243854e+05 | -1.48079550e+05 -2.35273562e+05 4.42243854e+05 3 8.47422478e+04 -7.54460240e+05 1.18127343e+06 | 8.47422478e+04 -7.54460240e+05 1.18127343e+06 4 1.02477957e+05 8.17673997e+05 -1.07864539e+06 | 1.02477957e+05 8.17673997e+05 -1.07864539e+06 5 -3.91406550e+04 1.72059805e+05 -5.44871890e+05 | -3.91406550e+04 1.72059805e+05 -5.44871890e+05 6 -1.48079550e+05 -2.35273562e+05 4.42243854e+05 | -1.48079550e+05 -2.35273562e+05 4.42243854e+05 7 8.47422478e+04 -7.54460240e+05 1.18127343e+06 | 8.47422478e+04 -7.54460240e+05 1.18127343e+06 8 1.02477957e+05 8.17673997e+05 -1.07864539e+06 | 1.02477957e+05 8.17673997e+05 -1.07864539e+06 9 -3.91406550e+04 1.72059805e+05 -5.44871890e+05 | -3.91406550e+04 1.72059805e+05 -5.44871890e+05 10 -1.48079550e+05 -2.35273562e+05 4.42243854e+05 | -1.48079550e+05 -2.35273562e+05 4.42243854e+05 11 8.47422478e+04 -7.54460240e+05 1.18127343e+06 | 8.47422478e+04 -7.54460240e+05 1.18127343e+06 12 1.02477957e+05 8.17673997e+05 -1.07864539e+06 | 1.02477957e+05 8.17673997e+05 -1.07864539e+06 13 -3.91406550e+04 1.72059805e+05 -5.44871890e+05 | -3.91406550e+04 1.72059805e+05 -5.44871890e+05 14 -1.48079550e+05 -2.35273562e+05 4.42243854e+05 | -1.48079550e+05 -2.35273562e+05 4.42243854e+05 15 8.47422478e+04 -7.54460240e+05 1.18127343e+06 | 8.47422478e+04 -7.54460240e+05 1.18127343e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ra, PBC = TFT (Configuration in file "config-Ra-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7268279.796067941 2^p V(r_1,...,r_N) = 7268279.79606785 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.21881404e+06 -1.12837641e+06 -1.58421814e+06 | -1.21881404e+06 -1.12837641e+06 -1.58421814e+06 1 1.11517497e+06 7.68765967e+05 7.80271374e+05 | 1.11517497e+06 7.68765967e+05 7.80271374e+05 2 6.46387528e+06 -6.56763699e+06 8.57261154e+05 | 6.46387528e+06 -6.56763699e+06 8.57261154e+05 3 -6.36023620e+06 6.92724743e+06 -5.33143893e+04 | -6.36023620e+06 6.92724743e+06 -5.33143893e+04 4 -1.21881404e+06 -1.12837641e+06 -1.58421814e+06 | -1.21881404e+06 -1.12837641e+06 -1.58421814e+06 5 1.11517497e+06 7.68765967e+05 7.80271374e+05 | 1.11517497e+06 7.68765967e+05 7.80271374e+05 6 6.46387528e+06 -6.56763699e+06 8.57261154e+05 | 6.46387528e+06 -6.56763699e+06 8.57261154e+05 7 -6.36023620e+06 6.92724743e+06 -5.33143893e+04 | -6.36023620e+06 6.92724743e+06 -5.33143893e+04 8 -1.21881404e+06 -1.12837641e+06 -1.58421814e+06 | -1.21881404e+06 -1.12837641e+06 -1.58421814e+06 9 1.11517497e+06 7.68765967e+05 7.80271374e+05 | 1.11517497e+06 7.68765967e+05 7.80271374e+05 10 6.46387528e+06 -6.56763699e+06 8.57261154e+05 | 6.46387528e+06 -6.56763699e+06 8.57261154e+05 11 -6.36023620e+06 6.92724743e+06 -5.33143893e+04 | -6.36023620e+06 6.92724743e+06 -5.33143893e+04 12 -1.21881404e+06 -1.12837641e+06 -1.58421814e+06 | -1.21881404e+06 -1.12837641e+06 -1.58421814e+06 13 1.11517497e+06 7.68765967e+05 7.80271374e+05 | 1.11517497e+06 7.68765967e+05 7.80271374e+05 14 6.46387528e+06 -6.56763699e+06 8.57261154e+05 | 6.46387528e+06 -6.56763699e+06 8.57261154e+05 15 -6.36023620e+06 6.92724743e+06 -5.33143893e+04 | -6.36023620e+06 6.92724743e+06 -5.33143893e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ra, PBC = TFF (Configuration in file "config-Ra-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1057965.949507285 2^p V(r_1,...,r_N) = 1057965.9495072851 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.00476461e+05 -8.82557122e+05 -2.17983425e+05 | 7.00476461e+05 -8.82557122e+05 -2.17983425e+05 1 -6.25011223e+05 9.86987261e+05 -2.65113719e+05 | -6.25011223e+05 9.86987261e+05 -2.65113719e+05 2 9.46420906e+05 -1.69937237e+06 2.22836474e+05 | 9.46420906e+05 -1.69937237e+06 2.22836474e+05 3 -1.02188614e+06 1.59494223e+06 2.60260670e+05 | -1.02188614e+06 1.59494223e+06 2.60260670e+05 4 7.00476461e+05 -8.82557122e+05 -2.17983425e+05 | 7.00476461e+05 -8.82557122e+05 -2.17983425e+05 5 -6.25011223e+05 9.86987261e+05 -2.65113719e+05 | -6.25011223e+05 9.86987261e+05 -2.65113719e+05 6 9.46420906e+05 -1.69937237e+06 2.22836474e+05 | 9.46420906e+05 -1.69937237e+06 2.22836474e+05 7 -1.02188614e+06 1.59494223e+06 2.60260670e+05 | -1.02188614e+06 1.59494223e+06 2.60260670e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ra, PBC = FTT (Configuration in file "config-Ra-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 11880511.59256443 2^p V(r_1,...,r_N) = 11880511.592564551 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.07799596e+06 -4.11150293e+06 3.14108592e+06 | -1.07799596e+06 -4.11150293e+06 3.14108592e+06 1 1.38652285e+07 2.81773737e+06 1.23636237e+07 | 1.38652285e+07 2.81773737e+06 1.23636237e+07 2 3.16034535e+05 -1.38851803e+05 -1.87394550e+05 | 3.16034535e+05 -1.38851803e+05 -1.87394550e+05 3 -1.31032671e+07 1.43261736e+06 -1.53173151e+07 | -1.31032671e+07 1.43261736e+06 -1.53173151e+07 4 -1.07799596e+06 -4.11150293e+06 3.14108592e+06 | -1.07799596e+06 -4.11150293e+06 3.14108592e+06 5 1.38652285e+07 2.81773737e+06 1.23636237e+07 | 1.38652285e+07 2.81773737e+06 1.23636237e+07 6 3.16034535e+05 -1.38851803e+05 -1.87394550e+05 | 3.16034535e+05 -1.38851803e+05 -1.87394550e+05 7 -1.31032671e+07 1.43261736e+06 -1.53173151e+07 | -1.31032671e+07 1.43261736e+06 -1.53173151e+07 8 -1.07799596e+06 -4.11150293e+06 3.14108592e+06 | -1.07799596e+06 -4.11150293e+06 3.14108592e+06 9 1.38652285e+07 2.81773737e+06 1.23636237e+07 | 1.38652285e+07 2.81773737e+06 1.23636237e+07 10 3.16034535e+05 -1.38851803e+05 -1.87394550e+05 | 3.16034535e+05 -1.38851803e+05 -1.87394550e+05 11 -1.31032671e+07 1.43261736e+06 -1.53173151e+07 | -1.31032671e+07 1.43261736e+06 -1.53173151e+07 12 -1.07799596e+06 -4.11150293e+06 3.14108592e+06 | -1.07799596e+06 -4.11150293e+06 3.14108592e+06 13 1.38652285e+07 2.81773737e+06 1.23636237e+07 | 1.38652285e+07 2.81773737e+06 1.23636237e+07 14 3.16034535e+05 -1.38851803e+05 -1.87394550e+05 | 3.16034535e+05 -1.38851803e+05 -1.87394550e+05 15 -1.31032671e+07 1.43261736e+06 -1.53173151e+07 | -1.31032671e+07 1.43261736e+06 -1.53173151e+07 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ra, PBC = FTF (Configuration in file "config-Ra-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 566063.8539585794 2^p V(r_1,...,r_N) = 566063.8539585795 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.30933931e+05 -2.07355113e+05 -2.71427252e+05 | -3.30933931e+05 -2.07355113e+05 -2.71427252e+05 1 4.99795338e+05 4.01452770e+05 -6.01225955e+05 | 4.99795338e+05 4.01452770e+05 -6.01225955e+05 2 1.80499277e+05 -2.63460710e+05 4.49416209e+05 | 1.80499277e+05 -2.63460710e+05 4.49416209e+05 3 -3.49360684e+05 6.93630529e+04 4.23236998e+05 | -3.49360684e+05 6.93630529e+04 4.23236998e+05 4 -3.30933931e+05 -2.07355113e+05 -2.71427252e+05 | -3.30933931e+05 -2.07355113e+05 -2.71427252e+05 5 4.99795338e+05 4.01452770e+05 -6.01225955e+05 | 4.99795338e+05 4.01452770e+05 -6.01225955e+05 6 1.80499277e+05 -2.63460710e+05 4.49416209e+05 | 1.80499277e+05 -2.63460710e+05 4.49416209e+05 7 -3.49360684e+05 6.93630529e+04 4.23236998e+05 | -3.49360684e+05 6.93630529e+04 4.23236998e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ra, PBC = FFT (Configuration in file "config-Ra-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 676977.5981099764 2^p V(r_1,...,r_N) = 676977.5981099762 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.02374833e+05 -4.04359435e+05 -3.68875321e+05 | -3.02374833e+05 -4.04359435e+05 -3.68875321e+05 1 6.82305130e+05 2.48779137e+05 -5.60782931e+05 | 6.82305130e+05 2.48779137e+05 -5.60782931e+05 2 4.80730063e+05 -3.32001493e+05 2.76756122e+05 | 4.80730063e+05 -3.32001493e+05 2.76756122e+05 3 -8.60660360e+05 4.87581791e+05 6.52902130e+05 | -8.60660360e+05 4.87581791e+05 6.52902130e+05 4 -3.02374833e+05 -4.04359435e+05 -3.68875321e+05 | -3.02374833e+05 -4.04359435e+05 -3.68875321e+05 5 6.82305130e+05 2.48779137e+05 -5.60782931e+05 | 6.82305130e+05 2.48779137e+05 -5.60782931e+05 6 4.80730063e+05 -3.32001493e+05 2.76756122e+05 | 4.80730063e+05 -3.32001493e+05 2.76756122e+05 7 -8.60660360e+05 4.87581791e+05 6.52902130e+05 | -8.60660360e+05 4.87581791e+05 6.52902130e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = TTT (Configuration in file "config-Rb-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1824388.1722831263 2^p V(r_1,...,r_N) = 1824388.1722830273 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.93872214e+05 5.45054490e+04 -4.19097489e+05 | -4.93872214e+05 5.45054490e+04 -4.19097489e+05 1 1.53461155e+05 -3.68696023e+05 -3.30708498e+05 | 1.53461155e+05 -3.68696023e+05 -3.30708498e+05 2 4.70085245e+05 2.29740835e+05 6.50493368e+05 | 4.70085245e+05 2.29740835e+05 6.50493368e+05 3 -1.29674185e+05 8.44497391e+04 9.93126193e+04 | -1.29674185e+05 8.44497391e+04 9.93126193e+04 4 -4.93872214e+05 5.45054490e+04 -4.19097489e+05 | -4.93872214e+05 5.45054490e+04 -4.19097489e+05 5 1.53461155e+05 -3.68696023e+05 -3.30708498e+05 | 1.53461155e+05 -3.68696023e+05 -3.30708498e+05 6 4.70085245e+05 2.29740835e+05 6.50493368e+05 | 4.70085245e+05 2.29740835e+05 6.50493368e+05 7 -1.29674185e+05 8.44497391e+04 9.93126193e+04 | -1.29674185e+05 8.44497391e+04 9.93126193e+04 8 -4.93872214e+05 5.45054490e+04 -4.19097489e+05 | -4.93872214e+05 5.45054490e+04 -4.19097489e+05 9 1.53461155e+05 -3.68696023e+05 -3.30708498e+05 | 1.53461155e+05 -3.68696023e+05 -3.30708498e+05 10 4.70085245e+05 2.29740835e+05 6.50493368e+05 | 4.70085245e+05 2.29740835e+05 6.50493368e+05 11 -1.29674185e+05 8.44497391e+04 9.93126193e+04 | -1.29674185e+05 8.44497391e+04 9.93126193e+04 12 -4.93872214e+05 5.45054490e+04 -4.19097489e+05 | -4.93872214e+05 5.45054490e+04 -4.19097489e+05 13 1.53461155e+05 -3.68696023e+05 -3.30708498e+05 | 1.53461155e+05 -3.68696023e+05 -3.30708498e+05 14 4.70085245e+05 2.29740835e+05 6.50493368e+05 | 4.70085245e+05 2.29740835e+05 6.50493368e+05 15 -1.29674185e+05 8.44497391e+04 9.93126193e+04 | -1.29674185e+05 8.44497391e+04 9.93126193e+04 16 -4.93872214e+05 5.45054490e+04 -4.19097489e+05 | -4.93872214e+05 5.45054490e+04 -4.19097489e+05 17 1.53461155e+05 -3.68696023e+05 -3.30708498e+05 | 1.53461155e+05 -3.68696023e+05 -3.30708498e+05 18 4.70085245e+05 2.29740835e+05 6.50493368e+05 | 4.70085245e+05 2.29740835e+05 6.50493368e+05 19 -1.29674185e+05 8.44497391e+04 9.93126193e+04 | -1.29674185e+05 8.44497391e+04 9.93126193e+04 20 -4.93872214e+05 5.45054490e+04 -4.19097489e+05 | -4.93872214e+05 5.45054490e+04 -4.19097489e+05 21 1.53461155e+05 -3.68696023e+05 -3.30708498e+05 | 1.53461155e+05 -3.68696023e+05 -3.30708498e+05 22 4.70085245e+05 2.29740835e+05 6.50493368e+05 | 4.70085245e+05 2.29740835e+05 6.50493368e+05 23 -1.29674185e+05 8.44497391e+04 9.93126193e+04 | -1.29674185e+05 8.44497391e+04 9.93126193e+04 24 -4.93872214e+05 5.45054490e+04 -4.19097489e+05 | -4.93872214e+05 5.45054490e+04 -4.19097489e+05 25 1.53461155e+05 -3.68696023e+05 -3.30708498e+05 | 1.53461155e+05 -3.68696023e+05 -3.30708498e+05 26 4.70085245e+05 2.29740835e+05 6.50493368e+05 | 4.70085245e+05 2.29740835e+05 6.50493368e+05 27 -1.29674185e+05 8.44497391e+04 9.93126193e+04 | -1.29674185e+05 8.44497391e+04 9.93126193e+04 28 -4.93872214e+05 5.45054490e+04 -4.19097489e+05 | -4.93872214e+05 5.45054490e+04 -4.19097489e+05 29 1.53461155e+05 -3.68696023e+05 -3.30708498e+05 | 1.53461155e+05 -3.68696023e+05 -3.30708498e+05 30 4.70085245e+05 2.29740835e+05 6.50493368e+05 | 4.70085245e+05 2.29740835e+05 6.50493368e+05 31 -1.29674185e+05 8.44497391e+04 9.93126193e+04 | -1.29674185e+05 8.44497391e+04 9.93126193e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = TTF (Configuration in file "config-Rb-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 759358.839943621 2^p V(r_1,...,r_N) = 759358.8399436226 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.18080626e+05 -3.43335365e+05 -1.69166400e+05 | 4.18080626e+05 -3.43335365e+05 -1.69166400e+05 1 -3.25028344e+05 7.15771265e+05 -2.70645591e+05 | -3.25028344e+05 7.15771265e+05 -2.70645591e+05 2 -8.70890580e+04 -3.77760442e+05 3.87638531e+05 | -8.70890580e+04 -3.77760442e+05 3.87638531e+05 3 -5.96322342e+03 5.32454169e+03 5.21734604e+04 | -5.96322342e+03 5.32454169e+03 5.21734604e+04 4 4.18080626e+05 -3.43335365e+05 -1.69166400e+05 | 4.18080626e+05 -3.43335365e+05 -1.69166400e+05 5 -3.25028344e+05 7.15771265e+05 -2.70645591e+05 | -3.25028344e+05 7.15771265e+05 -2.70645591e+05 6 -8.70890580e+04 -3.77760442e+05 3.87638531e+05 | -8.70890580e+04 -3.77760442e+05 3.87638531e+05 7 -5.96322342e+03 5.32454169e+03 5.21734604e+04 | -5.96322342e+03 5.32454169e+03 5.21734604e+04 8 4.18080626e+05 -3.43335365e+05 -1.69166400e+05 | 4.18080626e+05 -3.43335365e+05 -1.69166400e+05 9 -3.25028344e+05 7.15771265e+05 -2.70645591e+05 | -3.25028344e+05 7.15771265e+05 -2.70645591e+05 10 -8.70890580e+04 -3.77760442e+05 3.87638531e+05 | -8.70890580e+04 -3.77760442e+05 3.87638531e+05 11 -5.96322342e+03 5.32454169e+03 5.21734604e+04 | -5.96322342e+03 5.32454169e+03 5.21734604e+04 12 4.18080626e+05 -3.43335365e+05 -1.69166400e+05 | 4.18080626e+05 -3.43335365e+05 -1.69166400e+05 13 -3.25028344e+05 7.15771265e+05 -2.70645591e+05 | -3.25028344e+05 7.15771265e+05 -2.70645591e+05 14 -8.70890580e+04 -3.77760442e+05 3.87638531e+05 | -8.70890580e+04 -3.77760442e+05 3.87638531e+05 15 -5.96322342e+03 5.32454169e+03 5.21734604e+04 | -5.96322342e+03 5.32454169e+03 5.21734604e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = TFT (Configuration in file "config-Rb-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 302179.4908112942 2^p V(r_1,...,r_N) = 302179.4908112943 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.11506372e+04 -1.07913169e+05 7.75552268e+04 | -5.11506372e+04 -1.07913169e+05 7.75552268e+04 1 2.67670513e+04 8.11601442e+04 1.33058007e+04 | 2.67670513e+04 8.11601442e+04 1.33058007e+04 2 -2.47636816e+04 -1.04847018e+05 -4.52398642e+04 | -2.47636816e+04 -1.04847018e+05 -4.52398642e+04 3 4.91472675e+04 1.31600043e+05 -4.56211633e+04 | 4.91472675e+04 1.31600043e+05 -4.56211633e+04 4 -5.11506372e+04 -1.07913169e+05 7.75552268e+04 | -5.11506372e+04 -1.07913169e+05 7.75552268e+04 5 2.67670513e+04 8.11601442e+04 1.33058007e+04 | 2.67670513e+04 8.11601442e+04 1.33058007e+04 6 -2.47636816e+04 -1.04847018e+05 -4.52398642e+04 | -2.47636816e+04 -1.04847018e+05 -4.52398642e+04 7 4.91472675e+04 1.31600043e+05 -4.56211633e+04 | 4.91472675e+04 1.31600043e+05 -4.56211633e+04 8 -5.11506372e+04 -1.07913169e+05 7.75552268e+04 | -5.11506372e+04 -1.07913169e+05 7.75552268e+04 9 2.67670513e+04 8.11601442e+04 1.33058007e+04 | 2.67670513e+04 8.11601442e+04 1.33058007e+04 10 -2.47636816e+04 -1.04847018e+05 -4.52398642e+04 | -2.47636816e+04 -1.04847018e+05 -4.52398642e+04 11 4.91472675e+04 1.31600043e+05 -4.56211633e+04 | 4.91472675e+04 1.31600043e+05 -4.56211633e+04 12 -5.11506372e+04 -1.07913169e+05 7.75552268e+04 | -5.11506372e+04 -1.07913169e+05 7.75552268e+04 13 2.67670513e+04 8.11601442e+04 1.33058007e+04 | 2.67670513e+04 8.11601442e+04 1.33058007e+04 14 -2.47636816e+04 -1.04847018e+05 -4.52398642e+04 | -2.47636816e+04 -1.04847018e+05 -4.52398642e+04 15 4.91472675e+04 1.31600043e+05 -4.56211633e+04 | 4.91472675e+04 1.31600043e+05 -4.56211633e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = TFF (Configuration in file "config-Rb-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 536232.6362005093 2^p V(r_1,...,r_N) = 536232.6362005086 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.57504508e+04 -8.92955698e+04 -1.47735833e+05 | -1.57504508e+04 -8.92955698e+04 -1.47735833e+05 1 1.00218967e+06 2.12360900e+05 -9.13841731e+05 | 1.00218967e+06 2.12360900e+05 -9.13841731e+05 2 1.05429340e+05 -3.01203609e+05 1.84634008e+05 | 1.05429340e+05 -3.01203609e+05 1.84634008e+05 3 -1.09186856e+06 1.78138279e+05 8.76943557e+05 | -1.09186856e+06 1.78138279e+05 8.76943557e+05 4 -1.57504508e+04 -8.92955698e+04 -1.47735833e+05 | -1.57504508e+04 -8.92955698e+04 -1.47735833e+05 5 1.00218967e+06 2.12360900e+05 -9.13841731e+05 | 1.00218967e+06 2.12360900e+05 -9.13841731e+05 6 1.05429340e+05 -3.01203609e+05 1.84634008e+05 | 1.05429340e+05 -3.01203609e+05 1.84634008e+05 7 -1.09186856e+06 1.78138279e+05 8.76943557e+05 | -1.09186856e+06 1.78138279e+05 8.76943557e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = FTT (Configuration in file "config-Rb-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 299375.0292270085 2^p V(r_1,...,r_N) = 299375.02922700817 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.11403391e+05 -6.95677762e+04 1.48368395e+04 | -1.11403391e+05 -6.95677762e+04 1.48368395e+04 1 9.92545331e+04 3.69190010e+04 1.54096150e+04 | 9.92545331e+04 3.69190010e+04 1.54096150e+04 2 1.25764456e+05 5.48755728e+04 -3.70421831e+03 | 1.25764456e+05 5.48755728e+04 -3.70421831e+03 3 -1.13615598e+05 -2.22267977e+04 -2.65422362e+04 | -1.13615598e+05 -2.22267977e+04 -2.65422362e+04 4 -1.11403391e+05 -6.95677762e+04 1.48368395e+04 | -1.11403391e+05 -6.95677762e+04 1.48368395e+04 5 9.92545331e+04 3.69190010e+04 1.54096150e+04 | 9.92545331e+04 3.69190010e+04 1.54096150e+04 6 1.25764456e+05 5.48755728e+04 -3.70421831e+03 | 1.25764456e+05 5.48755728e+04 -3.70421831e+03 7 -1.13615598e+05 -2.22267977e+04 -2.65422362e+04 | -1.13615598e+05 -2.22267977e+04 -2.65422362e+04 8 -1.11403391e+05 -6.95677762e+04 1.48368395e+04 | -1.11403391e+05 -6.95677762e+04 1.48368395e+04 9 9.92545331e+04 3.69190010e+04 1.54096150e+04 | 9.92545331e+04 3.69190010e+04 1.54096150e+04 10 1.25764456e+05 5.48755728e+04 -3.70421831e+03 | 1.25764456e+05 5.48755728e+04 -3.70421831e+03 11 -1.13615598e+05 -2.22267977e+04 -2.65422362e+04 | -1.13615598e+05 -2.22267977e+04 -2.65422362e+04 12 -1.11403391e+05 -6.95677762e+04 1.48368395e+04 | -1.11403391e+05 -6.95677762e+04 1.48368395e+04 13 9.92545331e+04 3.69190010e+04 1.54096150e+04 | 9.92545331e+04 3.69190010e+04 1.54096150e+04 14 1.25764456e+05 5.48755728e+04 -3.70421831e+03 | 1.25764456e+05 5.48755728e+04 -3.70421831e+03 15 -1.13615598e+05 -2.22267977e+04 -2.65422362e+04 | -1.13615598e+05 -2.22267977e+04 -2.65422362e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = FTF (Configuration in file "config-Rb-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 257777.55205590997 2^p V(r_1,...,r_N) = 257777.5520559106 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.02443461e+05 -7.84043453e+04 -1.23932924e+05 | -1.02443461e+05 -7.84043453e+04 -1.23932924e+05 1 1.20641059e+05 6.69149733e+04 -8.03148367e+04 | 1.20641059e+05 6.69149733e+04 -8.03148367e+04 2 3.65265579e+05 -3.75876535e+05 1.62763684e+05 | 3.65265579e+05 -3.75876535e+05 1.62763684e+05 3 -3.83463178e+05 3.87365907e+05 4.14840761e+04 | -3.83463178e+05 3.87365907e+05 4.14840761e+04 4 -1.02443461e+05 -7.84043453e+04 -1.23932924e+05 | -1.02443461e+05 -7.84043453e+04 -1.23932924e+05 5 1.20641059e+05 6.69149733e+04 -8.03148367e+04 | 1.20641059e+05 6.69149733e+04 -8.03148367e+04 6 3.65265579e+05 -3.75876535e+05 1.62763684e+05 | 3.65265579e+05 -3.75876535e+05 1.62763684e+05 7 -3.83463178e+05 3.87365907e+05 4.14840761e+04 | -3.83463178e+05 3.87365907e+05 4.14840761e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rb, PBC = FFT (Configuration in file "config-Rb-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 191249.44523866894 2^p V(r_1,...,r_N) = 191249.44523866902 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.79985886e+04 -1.22991002e+05 8.31022162e+04 | -7.79985886e+04 -1.22991002e+05 8.31022162e+04 1 7.52534421e+04 2.06173114e+05 -1.52022677e+05 | 7.52534421e+04 2.06173114e+05 -1.52022677e+05 2 7.77094773e+04 -2.23143763e+05 1.32512043e+05 | 7.77094773e+04 -2.23143763e+05 1.32512043e+05 3 -7.49643308e+04 1.39961651e+05 -6.35915823e+04 | -7.49643308e+04 1.39961651e+05 -6.35915823e+04 4 -7.79985886e+04 -1.22991002e+05 8.31022162e+04 | -7.79985886e+04 -1.22991002e+05 8.31022162e+04 5 7.52534421e+04 2.06173114e+05 -1.52022677e+05 | 7.52534421e+04 2.06173114e+05 -1.52022677e+05 6 7.77094773e+04 -2.23143763e+05 1.32512043e+05 | 7.77094773e+04 -2.23143763e+05 1.32512043e+05 7 -7.49643308e+04 1.39961651e+05 -6.35915823e+04 | -7.49643308e+04 1.39961651e+05 -6.35915823e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Re, PBC = TTT (Configuration in file "config-Re-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 135226.4252720854 2^p V(r_1,...,r_N) = 135226.4252720839 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.13505958e+04 -1.72216734e+04 -2.62115651e+04 | 1.13505958e+04 -1.72216734e+04 -2.62115651e+04 1 -5.77393501e+03 3.20491367e+04 -3.16737922e+04 | -5.77393501e+03 3.20491367e+04 -3.16737922e+04 2 -1.12880801e+04 -2.83218847e+04 3.76755678e+04 | -1.12880801e+04 -2.83218847e+04 3.76755678e+04 3 5.71141930e+03 1.34944214e+04 2.02097895e+04 | 5.71141930e+03 1.34944214e+04 2.02097895e+04 4 1.13505958e+04 -1.72216734e+04 -2.62115651e+04 | 1.13505958e+04 -1.72216734e+04 -2.62115651e+04 5 -5.77393501e+03 3.20491367e+04 -3.16737922e+04 | -5.77393501e+03 3.20491367e+04 -3.16737922e+04 6 -1.12880801e+04 -2.83218847e+04 3.76755678e+04 | -1.12880801e+04 -2.83218847e+04 3.76755678e+04 7 5.71141930e+03 1.34944214e+04 2.02097895e+04 | 5.71141930e+03 1.34944214e+04 2.02097895e+04 8 1.13505958e+04 -1.72216734e+04 -2.62115651e+04 | 1.13505958e+04 -1.72216734e+04 -2.62115651e+04 9 -5.77393501e+03 3.20491367e+04 -3.16737922e+04 | -5.77393501e+03 3.20491367e+04 -3.16737922e+04 10 -1.12880801e+04 -2.83218847e+04 3.76755678e+04 | -1.12880801e+04 -2.83218847e+04 3.76755678e+04 11 5.71141930e+03 1.34944214e+04 2.02097895e+04 | 5.71141930e+03 1.34944214e+04 2.02097895e+04 12 1.13505958e+04 -1.72216734e+04 -2.62115651e+04 | 1.13505958e+04 -1.72216734e+04 -2.62115651e+04 13 -5.77393501e+03 3.20491367e+04 -3.16737922e+04 | -5.77393501e+03 3.20491367e+04 -3.16737922e+04 14 -1.12880801e+04 -2.83218847e+04 3.76755678e+04 | -1.12880801e+04 -2.83218847e+04 3.76755678e+04 15 5.71141930e+03 1.34944214e+04 2.02097895e+04 | 5.71141930e+03 1.34944214e+04 2.02097895e+04 16 1.13505958e+04 -1.72216734e+04 -2.62115651e+04 | 1.13505958e+04 -1.72216734e+04 -2.62115651e+04 17 -5.77393501e+03 3.20491367e+04 -3.16737922e+04 | -5.77393501e+03 3.20491367e+04 -3.16737922e+04 18 -1.12880801e+04 -2.83218847e+04 3.76755678e+04 | -1.12880801e+04 -2.83218847e+04 3.76755678e+04 19 5.71141930e+03 1.34944214e+04 2.02097895e+04 | 5.71141930e+03 1.34944214e+04 2.02097895e+04 20 1.13505958e+04 -1.72216734e+04 -2.62115651e+04 | 1.13505958e+04 -1.72216734e+04 -2.62115651e+04 21 -5.77393501e+03 3.20491367e+04 -3.16737922e+04 | -5.77393501e+03 3.20491367e+04 -3.16737922e+04 22 -1.12880801e+04 -2.83218847e+04 3.76755678e+04 | -1.12880801e+04 -2.83218847e+04 3.76755678e+04 23 5.71141930e+03 1.34944214e+04 2.02097895e+04 | 5.71141930e+03 1.34944214e+04 2.02097895e+04 24 1.13505958e+04 -1.72216734e+04 -2.62115651e+04 | 1.13505958e+04 -1.72216734e+04 -2.62115651e+04 25 -5.77393501e+03 3.20491367e+04 -3.16737922e+04 | -5.77393501e+03 3.20491367e+04 -3.16737922e+04 26 -1.12880801e+04 -2.83218847e+04 3.76755678e+04 | -1.12880801e+04 -2.83218847e+04 3.76755678e+04 27 5.71141930e+03 1.34944214e+04 2.02097895e+04 | 5.71141930e+03 1.34944214e+04 2.02097895e+04 28 1.13505958e+04 -1.72216734e+04 -2.62115651e+04 | 1.13505958e+04 -1.72216734e+04 -2.62115651e+04 29 -5.77393501e+03 3.20491367e+04 -3.16737922e+04 | -5.77393501e+03 3.20491367e+04 -3.16737922e+04 30 -1.12880801e+04 -2.83218847e+04 3.76755678e+04 | -1.12880801e+04 -2.83218847e+04 3.76755678e+04 31 5.71141930e+03 1.34944214e+04 2.02097895e+04 | 5.71141930e+03 1.34944214e+04 2.02097895e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Re, PBC = TTF (Configuration in file "config-Re-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 56411.90547903618 2^p V(r_1,...,r_N) = 56411.905479036606 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.47103189e+04 8.82800287e+03 -9.77406318e+03 | -1.47103189e+04 8.82800287e+03 -9.77406318e+03 1 1.12037765e+04 -1.06491449e+04 -3.65637553e+03 | 1.12037765e+04 -1.06491449e+04 -3.65637553e+03 2 4.92337066e+04 -4.64228753e+04 1.17852720e+04 | 4.92337066e+04 -4.64228753e+04 1.17852720e+04 3 -4.57271643e+04 4.82440174e+04 1.64516672e+03 | -4.57271643e+04 4.82440174e+04 1.64516672e+03 4 -1.47103189e+04 8.82800287e+03 -9.77406318e+03 | -1.47103189e+04 8.82800287e+03 -9.77406318e+03 5 1.12037765e+04 -1.06491449e+04 -3.65637553e+03 | 1.12037765e+04 -1.06491449e+04 -3.65637553e+03 6 4.92337066e+04 -4.64228753e+04 1.17852720e+04 | 4.92337066e+04 -4.64228753e+04 1.17852720e+04 7 -4.57271643e+04 4.82440174e+04 1.64516672e+03 | -4.57271643e+04 4.82440174e+04 1.64516672e+03 8 -1.47103189e+04 8.82800287e+03 -9.77406318e+03 | -1.47103189e+04 8.82800287e+03 -9.77406318e+03 9 1.12037765e+04 -1.06491449e+04 -3.65637553e+03 | 1.12037765e+04 -1.06491449e+04 -3.65637553e+03 10 4.92337066e+04 -4.64228753e+04 1.17852720e+04 | 4.92337066e+04 -4.64228753e+04 1.17852720e+04 11 -4.57271643e+04 4.82440174e+04 1.64516672e+03 | -4.57271643e+04 4.82440174e+04 1.64516672e+03 12 -1.47103189e+04 8.82800287e+03 -9.77406318e+03 | -1.47103189e+04 8.82800287e+03 -9.77406318e+03 13 1.12037765e+04 -1.06491449e+04 -3.65637553e+03 | 1.12037765e+04 -1.06491449e+04 -3.65637553e+03 14 4.92337066e+04 -4.64228753e+04 1.17852720e+04 | 4.92337066e+04 -4.64228753e+04 1.17852720e+04 15 -4.57271643e+04 4.82440174e+04 1.64516672e+03 | -4.57271643e+04 4.82440174e+04 1.64516672e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Re, PBC = TFT (Configuration in file "config-Re-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 26876.00407479381 2^p V(r_1,...,r_N) = 26876.00407479403 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.38249906e+03 -5.47015480e+03 2.57796473e+03 | -6.38249906e+03 -5.47015480e+03 2.57796473e+03 1 -2.27951671e+03 8.58354604e+03 -1.26322554e+04 | -2.27951671e+03 8.58354604e+03 -1.26322554e+04 2 3.98843069e+03 -8.47610415e+03 9.40584432e+02 | 3.98843069e+03 -8.47610415e+03 9.40584432e+02 3 4.67358509e+03 5.36271291e+03 9.11370628e+03 | 4.67358509e+03 5.36271291e+03 9.11370628e+03 4 -6.38249906e+03 -5.47015480e+03 2.57796473e+03 | -6.38249906e+03 -5.47015480e+03 2.57796473e+03 5 -2.27951671e+03 8.58354604e+03 -1.26322554e+04 | -2.27951671e+03 8.58354604e+03 -1.26322554e+04 6 3.98843069e+03 -8.47610415e+03 9.40584432e+02 | 3.98843069e+03 -8.47610415e+03 9.40584432e+02 7 4.67358509e+03 5.36271291e+03 9.11370628e+03 | 4.67358509e+03 5.36271291e+03 9.11370628e+03 8 -6.38249906e+03 -5.47015480e+03 2.57796473e+03 | -6.38249906e+03 -5.47015480e+03 2.57796473e+03 9 -2.27951671e+03 8.58354604e+03 -1.26322554e+04 | -2.27951671e+03 8.58354604e+03 -1.26322554e+04 10 3.98843069e+03 -8.47610415e+03 9.40584432e+02 | 3.98843069e+03 -8.47610415e+03 9.40584432e+02 11 4.67358509e+03 5.36271291e+03 9.11370628e+03 | 4.67358509e+03 5.36271291e+03 9.11370628e+03 12 -6.38249906e+03 -5.47015480e+03 2.57796473e+03 | -6.38249906e+03 -5.47015480e+03 2.57796473e+03 13 -2.27951671e+03 8.58354604e+03 -1.26322554e+04 | -2.27951671e+03 8.58354604e+03 -1.26322554e+04 14 3.98843069e+03 -8.47610415e+03 9.40584432e+02 | 3.98843069e+03 -8.47610415e+03 9.40584432e+02 15 4.67358509e+03 5.36271291e+03 9.11370628e+03 | 4.67358509e+03 5.36271291e+03 9.11370628e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Re, PBC = TFF (Configuration in file "config-Re-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 48555.37391669346 2^p V(r_1,...,r_N) = 48555.373916693505 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.03853071e+04 -4.94607286e+04 -5.48170351e+04 | -2.03853071e+04 -4.94607286e+04 -5.48170351e+04 1 1.51280069e+04 4.11636815e+04 -3.94915041e+04 | 1.51280069e+04 4.11636815e+04 -3.94915041e+04 2 2.40433019e+04 -4.28017768e+04 4.24252315e+04 | 2.40433019e+04 -4.28017768e+04 4.24252315e+04 3 -1.87860017e+04 5.10988240e+04 5.18833078e+04 | -1.87860017e+04 5.10988240e+04 5.18833078e+04 4 -2.03853071e+04 -4.94607286e+04 -5.48170351e+04 | -2.03853071e+04 -4.94607286e+04 -5.48170351e+04 5 1.51280069e+04 4.11636815e+04 -3.94915041e+04 | 1.51280069e+04 4.11636815e+04 -3.94915041e+04 6 2.40433019e+04 -4.28017768e+04 4.24252315e+04 | 2.40433019e+04 -4.28017768e+04 4.24252315e+04 7 -1.87860017e+04 5.10988240e+04 5.18833078e+04 | -1.87860017e+04 5.10988240e+04 5.18833078e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Re, PBC = FTT (Configuration in file "config-Re-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 53122.087923168925 2^p V(r_1,...,r_N) = 53122.087923169194 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.59983465e+04 -1.31107577e+04 1.01052844e+04 | -2.59983465e+04 -1.31107577e+04 1.01052844e+04 1 2.79313013e+04 2.74928988e+04 1.73724134e+04 | 2.79313013e+04 2.74928988e+04 1.73724134e+04 2 9.96315148e+03 -8.17573879e+03 -1.14854217e+04 | 9.96315148e+03 -8.17573879e+03 -1.14854217e+04 3 -1.18961062e+04 -6.20640236e+03 -1.59922761e+04 | -1.18961062e+04 -6.20640236e+03 -1.59922761e+04 4 -2.59983465e+04 -1.31107577e+04 1.01052844e+04 | -2.59983465e+04 -1.31107577e+04 1.01052844e+04 5 2.79313013e+04 2.74928988e+04 1.73724134e+04 | 2.79313013e+04 2.74928988e+04 1.73724134e+04 6 9.96315148e+03 -8.17573879e+03 -1.14854217e+04 | 9.96315148e+03 -8.17573879e+03 -1.14854217e+04 7 -1.18961062e+04 -6.20640236e+03 -1.59922761e+04 | -1.18961062e+04 -6.20640236e+03 -1.59922761e+04 8 -2.59983465e+04 -1.31107577e+04 1.01052844e+04 | -2.59983465e+04 -1.31107577e+04 1.01052844e+04 9 2.79313013e+04 2.74928988e+04 1.73724134e+04 | 2.79313013e+04 2.74928988e+04 1.73724134e+04 10 9.96315148e+03 -8.17573879e+03 -1.14854217e+04 | 9.96315148e+03 -8.17573879e+03 -1.14854217e+04 11 -1.18961062e+04 -6.20640236e+03 -1.59922761e+04 | -1.18961062e+04 -6.20640236e+03 -1.59922761e+04 12 -2.59983465e+04 -1.31107577e+04 1.01052844e+04 | -2.59983465e+04 -1.31107577e+04 1.01052844e+04 13 2.79313013e+04 2.74928988e+04 1.73724134e+04 | 2.79313013e+04 2.74928988e+04 1.73724134e+04 14 9.96315148e+03 -8.17573879e+03 -1.14854217e+04 | 9.96315148e+03 -8.17573879e+03 -1.14854217e+04 15 -1.18961062e+04 -6.20640236e+03 -1.59922761e+04 | -1.18961062e+04 -6.20640236e+03 -1.59922761e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Re, PBC = FTF (Configuration in file "config-Re-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 24182.318654254304 2^p V(r_1,...,r_N) = 24182.318654254337 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.00544654e+04 3.99326769e+03 -7.91427468e+03 | -1.00544654e+04 3.99326769e+03 -7.91427468e+03 1 1.52757756e+04 -2.22853197e+04 -2.59977628e+04 | 1.52757756e+04 -2.22853197e+04 -2.59977628e+04 2 1.69189341e+04 3.48380166e+04 2.65963326e+04 | 1.69189341e+04 3.48380166e+04 2.65963326e+04 3 -2.21402442e+04 -1.65459645e+04 7.31570493e+03 | -2.21402442e+04 -1.65459645e+04 7.31570493e+03 4 -1.00544654e+04 3.99326769e+03 -7.91427468e+03 | -1.00544654e+04 3.99326769e+03 -7.91427468e+03 5 1.52757756e+04 -2.22853197e+04 -2.59977628e+04 | 1.52757756e+04 -2.22853197e+04 -2.59977628e+04 6 1.69189341e+04 3.48380166e+04 2.65963326e+04 | 1.69189341e+04 3.48380166e+04 2.65963326e+04 7 -2.21402442e+04 -1.65459645e+04 7.31570493e+03 | -2.21402442e+04 -1.65459645e+04 7.31570493e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Re, PBC = FFT (Configuration in file "config-Re-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 31109.748011627573 2^p V(r_1,...,r_N) = 31109.748011627576 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.76861440e+04 -9.66186070e+03 6.10250239e+03 | -1.76861440e+04 -9.66186070e+03 6.10250239e+03 1 5.54000520e+04 3.18833438e+03 -5.30246294e+04 | 5.54000520e+04 3.18833438e+03 -5.30246294e+04 2 1.29682916e+04 -1.03810616e+04 -3.08227285e+03 | 1.29682916e+04 -1.03810616e+04 -3.08227285e+03 3 -5.06821996e+04 1.68545880e+04 5.00043999e+04 | -5.06821996e+04 1.68545880e+04 5.00043999e+04 4 -1.76861440e+04 -9.66186070e+03 6.10250239e+03 | -1.76861440e+04 -9.66186070e+03 6.10250239e+03 5 5.54000520e+04 3.18833438e+03 -5.30246294e+04 | 5.54000520e+04 3.18833438e+03 -5.30246294e+04 6 1.29682916e+04 -1.03810616e+04 -3.08227285e+03 | 1.29682916e+04 -1.03810616e+04 -3.08227285e+03 7 -5.06821996e+04 1.68545880e+04 5.00043999e+04 | -5.06821996e+04 1.68545880e+04 5.00043999e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rf, PBC = TTT (Configuration in file "config-Rf-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 87224.37554263121 2^p V(r_1,...,r_N) = 87224.37554263292 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.07779404e+03 8.80616590e+03 1.60318915e+03 | -8.07779404e+03 8.80616590e+03 1.60318915e+03 1 -3.46601367e+03 -1.06196398e+04 -1.40854664e+03 | -3.46601367e+03 -1.06196398e+04 -1.40854664e+03 2 5.26196778e+03 4.59843115e+03 9.39111758e+03 | 5.26196778e+03 4.59843115e+03 9.39111758e+03 3 6.28183993e+03 -2.78495729e+03 -9.58576009e+03 | 6.28183993e+03 -2.78495729e+03 -9.58576009e+03 4 -8.07779404e+03 8.80616590e+03 1.60318915e+03 | -8.07779404e+03 8.80616590e+03 1.60318915e+03 5 -3.46601367e+03 -1.06196398e+04 -1.40854664e+03 | -3.46601367e+03 -1.06196398e+04 -1.40854664e+03 6 5.26196778e+03 4.59843115e+03 9.39111758e+03 | 5.26196778e+03 4.59843115e+03 9.39111758e+03 7 6.28183993e+03 -2.78495729e+03 -9.58576009e+03 | 6.28183993e+03 -2.78495729e+03 -9.58576009e+03 8 -8.07779404e+03 8.80616590e+03 1.60318915e+03 | -8.07779404e+03 8.80616590e+03 1.60318915e+03 9 -3.46601367e+03 -1.06196398e+04 -1.40854664e+03 | -3.46601367e+03 -1.06196398e+04 -1.40854664e+03 10 5.26196778e+03 4.59843115e+03 9.39111758e+03 | 5.26196778e+03 4.59843115e+03 9.39111758e+03 11 6.28183993e+03 -2.78495729e+03 -9.58576009e+03 | 6.28183993e+03 -2.78495729e+03 -9.58576009e+03 12 -8.07779404e+03 8.80616590e+03 1.60318915e+03 | -8.07779404e+03 8.80616590e+03 1.60318915e+03 13 -3.46601367e+03 -1.06196398e+04 -1.40854664e+03 | -3.46601367e+03 -1.06196398e+04 -1.40854664e+03 14 5.26196778e+03 4.59843115e+03 9.39111758e+03 | 5.26196778e+03 4.59843115e+03 9.39111758e+03 15 6.28183993e+03 -2.78495729e+03 -9.58576009e+03 | 6.28183993e+03 -2.78495729e+03 -9.58576009e+03 16 -8.07779404e+03 8.80616590e+03 1.60318915e+03 | -8.07779404e+03 8.80616590e+03 1.60318915e+03 17 -3.46601367e+03 -1.06196398e+04 -1.40854664e+03 | -3.46601367e+03 -1.06196398e+04 -1.40854664e+03 18 5.26196778e+03 4.59843115e+03 9.39111758e+03 | 5.26196778e+03 4.59843115e+03 9.39111758e+03 19 6.28183993e+03 -2.78495729e+03 -9.58576009e+03 | 6.28183993e+03 -2.78495729e+03 -9.58576009e+03 20 -8.07779404e+03 8.80616590e+03 1.60318915e+03 | -8.07779404e+03 8.80616590e+03 1.60318915e+03 21 -3.46601367e+03 -1.06196398e+04 -1.40854664e+03 | -3.46601367e+03 -1.06196398e+04 -1.40854664e+03 22 5.26196778e+03 4.59843115e+03 9.39111758e+03 | 5.26196778e+03 4.59843115e+03 9.39111758e+03 23 6.28183993e+03 -2.78495729e+03 -9.58576009e+03 | 6.28183993e+03 -2.78495729e+03 -9.58576009e+03 24 -8.07779404e+03 8.80616590e+03 1.60318915e+03 | -8.07779404e+03 8.80616590e+03 1.60318915e+03 25 -3.46601367e+03 -1.06196398e+04 -1.40854664e+03 | -3.46601367e+03 -1.06196398e+04 -1.40854664e+03 26 5.26196778e+03 4.59843115e+03 9.39111758e+03 | 5.26196778e+03 4.59843115e+03 9.39111758e+03 27 6.28183993e+03 -2.78495729e+03 -9.58576009e+03 | 6.28183993e+03 -2.78495729e+03 -9.58576009e+03 28 -8.07779404e+03 8.80616590e+03 1.60318915e+03 | -8.07779404e+03 8.80616590e+03 1.60318915e+03 29 -3.46601367e+03 -1.06196398e+04 -1.40854664e+03 | -3.46601367e+03 -1.06196398e+04 -1.40854664e+03 30 5.26196778e+03 4.59843115e+03 9.39111758e+03 | 5.26196778e+03 4.59843115e+03 9.39111758e+03 31 6.28183993e+03 -2.78495729e+03 -9.58576009e+03 | 6.28183993e+03 -2.78495729e+03 -9.58576009e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rf, PBC = TTF (Configuration in file "config-Rf-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 65730.69823147471 2^p V(r_1,...,r_N) = 65730.69823147471 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.82935433e+04 1.15679173e+04 -2.75432594e+04 | 2.82935433e+04 1.15679173e+04 -2.75432594e+04 1 -5.65974500e+03 -3.50102125e+04 -3.72028326e+04 | -5.65974500e+03 -3.50102125e+04 -3.72028326e+04 2 -1.63944426e+04 3.03255762e+04 5.45922923e+04 | -1.63944426e+04 3.03255762e+04 5.45922923e+04 3 -6.23935570e+03 -6.88328093e+03 1.01537996e+04 | -6.23935570e+03 -6.88328093e+03 1.01537996e+04 4 2.82935433e+04 1.15679173e+04 -2.75432594e+04 | 2.82935433e+04 1.15679173e+04 -2.75432594e+04 5 -5.65974500e+03 -3.50102125e+04 -3.72028326e+04 | -5.65974500e+03 -3.50102125e+04 -3.72028326e+04 6 -1.63944426e+04 3.03255762e+04 5.45922923e+04 | -1.63944426e+04 3.03255762e+04 5.45922923e+04 7 -6.23935570e+03 -6.88328093e+03 1.01537996e+04 | -6.23935570e+03 -6.88328093e+03 1.01537996e+04 8 2.82935433e+04 1.15679173e+04 -2.75432594e+04 | 2.82935433e+04 1.15679173e+04 -2.75432594e+04 9 -5.65974500e+03 -3.50102125e+04 -3.72028326e+04 | -5.65974500e+03 -3.50102125e+04 -3.72028326e+04 10 -1.63944426e+04 3.03255762e+04 5.45922923e+04 | -1.63944426e+04 3.03255762e+04 5.45922923e+04 11 -6.23935570e+03 -6.88328093e+03 1.01537996e+04 | -6.23935570e+03 -6.88328093e+03 1.01537996e+04 12 2.82935433e+04 1.15679173e+04 -2.75432594e+04 | 2.82935433e+04 1.15679173e+04 -2.75432594e+04 13 -5.65974500e+03 -3.50102125e+04 -3.72028326e+04 | -5.65974500e+03 -3.50102125e+04 -3.72028326e+04 14 -1.63944426e+04 3.03255762e+04 5.45922923e+04 | -1.63944426e+04 3.03255762e+04 5.45922923e+04 15 -6.23935570e+03 -6.88328093e+03 1.01537996e+04 | -6.23935570e+03 -6.88328093e+03 1.01537996e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rf, PBC = TFT (Configuration in file "config-Rf-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 62090.489906904586 2^p V(r_1,...,r_N) = 62090.489906904746 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.97645406e+03 -3.01997551e+04 2.53763275e+04 | 4.97645406e+03 -3.01997551e+04 2.53763275e+04 1 -7.39408796e+03 1.54493381e+04 1.63660395e+04 | -7.39408796e+03 1.54493381e+04 1.63660395e+04 2 -1.63434140e+04 -2.36486756e+04 -1.16092594e+04 | -1.63434140e+04 -2.36486756e+04 -1.16092594e+04 3 1.87610479e+04 3.83990926e+04 -3.01331076e+04 | 1.87610479e+04 3.83990926e+04 -3.01331076e+04 4 4.97645406e+03 -3.01997551e+04 2.53763275e+04 | 4.97645406e+03 -3.01997551e+04 2.53763275e+04 5 -7.39408796e+03 1.54493381e+04 1.63660395e+04 | -7.39408796e+03 1.54493381e+04 1.63660395e+04 6 -1.63434140e+04 -2.36486756e+04 -1.16092594e+04 | -1.63434140e+04 -2.36486756e+04 -1.16092594e+04 7 1.87610479e+04 3.83990926e+04 -3.01331076e+04 | 1.87610479e+04 3.83990926e+04 -3.01331076e+04 8 4.97645406e+03 -3.01997551e+04 2.53763275e+04 | 4.97645406e+03 -3.01997551e+04 2.53763275e+04 9 -7.39408796e+03 1.54493381e+04 1.63660395e+04 | -7.39408796e+03 1.54493381e+04 1.63660395e+04 10 -1.63434140e+04 -2.36486756e+04 -1.16092594e+04 | -1.63434140e+04 -2.36486756e+04 -1.16092594e+04 11 1.87610479e+04 3.83990926e+04 -3.01331076e+04 | 1.87610479e+04 3.83990926e+04 -3.01331076e+04 12 4.97645406e+03 -3.01997551e+04 2.53763275e+04 | 4.97645406e+03 -3.01997551e+04 2.53763275e+04 13 -7.39408796e+03 1.54493381e+04 1.63660395e+04 | -7.39408796e+03 1.54493381e+04 1.63660395e+04 14 -1.63434140e+04 -2.36486756e+04 -1.16092594e+04 | -1.63434140e+04 -2.36486756e+04 -1.16092594e+04 15 1.87610479e+04 3.83990926e+04 -3.01331076e+04 | 1.87610479e+04 3.83990926e+04 -3.01331076e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rf, PBC = TFF (Configuration in file "config-Rf-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 11975.341767417922 2^p V(r_1,...,r_N) = 11975.341767417938 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.28187075e+04 -4.51723855e+03 -1.58507728e+04 | -1.28187075e+04 -4.51723855e+03 -1.58507728e+04 1 9.05780990e+02 5.58664642e+03 -5.13614991e+03 | 9.05780990e+02 5.58664642e+03 -5.13614991e+03 2 1.47590364e+04 -6.08436239e+03 1.74998861e+04 | 1.47590364e+04 -6.08436239e+03 1.74998861e+04 3 -2.84610987e+03 5.01495452e+03 3.48703658e+03 | -2.84610987e+03 5.01495452e+03 3.48703658e+03 4 -1.28187075e+04 -4.51723855e+03 -1.58507728e+04 | -1.28187075e+04 -4.51723855e+03 -1.58507728e+04 5 9.05780990e+02 5.58664642e+03 -5.13614991e+03 | 9.05780990e+02 5.58664642e+03 -5.13614991e+03 6 1.47590364e+04 -6.08436239e+03 1.74998861e+04 | 1.47590364e+04 -6.08436239e+03 1.74998861e+04 7 -2.84610987e+03 5.01495452e+03 3.48703658e+03 | -2.84610987e+03 5.01495452e+03 3.48703658e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rf, PBC = FTT (Configuration in file "config-Rf-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 42707.38156736249 2^p V(r_1,...,r_N) = 42707.38156736255 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.89089569e+03 -5.66820063e+03 1.02966925e+04 | -8.89089569e+03 -5.66820063e+03 1.02966925e+04 1 4.83269871e+03 -2.51677562e+04 2.68012257e+04 | 4.83269871e+03 -2.51677562e+04 2.68012257e+04 2 9.39444021e+03 2.47818417e+04 -3.00539859e+04 | 9.39444021e+03 2.47818417e+04 -3.00539859e+04 3 -5.33624323e+03 6.05411515e+03 -7.04393238e+03 | -5.33624323e+03 6.05411515e+03 -7.04393238e+03 4 -8.89089569e+03 -5.66820063e+03 1.02966925e+04 | -8.89089569e+03 -5.66820063e+03 1.02966925e+04 5 4.83269871e+03 -2.51677562e+04 2.68012257e+04 | 4.83269871e+03 -2.51677562e+04 2.68012257e+04 6 9.39444021e+03 2.47818417e+04 -3.00539859e+04 | 9.39444021e+03 2.47818417e+04 -3.00539859e+04 7 -5.33624323e+03 6.05411515e+03 -7.04393238e+03 | -5.33624323e+03 6.05411515e+03 -7.04393238e+03 8 -8.89089569e+03 -5.66820063e+03 1.02966925e+04 | -8.89089569e+03 -5.66820063e+03 1.02966925e+04 9 4.83269871e+03 -2.51677562e+04 2.68012257e+04 | 4.83269871e+03 -2.51677562e+04 2.68012257e+04 10 9.39444021e+03 2.47818417e+04 -3.00539859e+04 | 9.39444021e+03 2.47818417e+04 -3.00539859e+04 11 -5.33624323e+03 6.05411515e+03 -7.04393238e+03 | -5.33624323e+03 6.05411515e+03 -7.04393238e+03 12 -8.89089569e+03 -5.66820063e+03 1.02966925e+04 | -8.89089569e+03 -5.66820063e+03 1.02966925e+04 13 4.83269871e+03 -2.51677562e+04 2.68012257e+04 | 4.83269871e+03 -2.51677562e+04 2.68012257e+04 14 9.39444021e+03 2.47818417e+04 -3.00539859e+04 | 9.39444021e+03 2.47818417e+04 -3.00539859e+04 15 -5.33624323e+03 6.05411515e+03 -7.04393238e+03 | -5.33624323e+03 6.05411515e+03 -7.04393238e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rf, PBC = FTF (Configuration in file "config-Rf-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 30397.586673914768 2^p V(r_1,...,r_N) = 30397.586673914768 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.86089284e+04 1.62003009e+04 -3.63474352e+04 | -1.86089284e+04 1.62003009e+04 -3.63474352e+04 1 6.86867524e+03 1.93781885e+04 -2.23786554e+04 | 6.86867524e+03 1.93781885e+04 -2.23786554e+04 2 1.90722700e+04 -1.77715093e+04 3.28971117e+04 | 1.90722700e+04 -1.77715093e+04 3.28971117e+04 3 -7.33201678e+03 -1.78069801e+04 2.58289789e+04 | -7.33201678e+03 -1.78069801e+04 2.58289789e+04 4 -1.86089284e+04 1.62003009e+04 -3.63474352e+04 | -1.86089284e+04 1.62003009e+04 -3.63474352e+04 5 6.86867524e+03 1.93781885e+04 -2.23786554e+04 | 6.86867524e+03 1.93781885e+04 -2.23786554e+04 6 1.90722700e+04 -1.77715093e+04 3.28971117e+04 | 1.90722700e+04 -1.77715093e+04 3.28971117e+04 7 -7.33201678e+03 -1.78069801e+04 2.58289789e+04 | -7.33201678e+03 -1.78069801e+04 2.58289789e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rf, PBC = FFT (Configuration in file "config-Rf-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 59751.35024349211 2^p V(r_1,...,r_N) = 59751.35024349217 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.16114794e+04 -9.93951661e+04 -1.30516600e+05 | -3.16114794e+04 -9.93951661e+04 -1.30516600e+05 1 8.68482738e+03 1.31920330e+04 -1.03460181e+04 | 8.68482738e+03 1.31920330e+04 -1.03460181e+04 2 4.13499405e+04 -2.66837864e+04 2.61266731e+04 | 4.13499405e+04 -2.66837864e+04 2.61266731e+04 3 -1.84232884e+04 1.12886919e+05 1.14735945e+05 | -1.84232884e+04 1.12886919e+05 1.14735945e+05 4 -3.16114794e+04 -9.93951661e+04 -1.30516600e+05 | -3.16114794e+04 -9.93951661e+04 -1.30516600e+05 5 8.68482738e+03 1.31920330e+04 -1.03460181e+04 | 8.68482738e+03 1.31920330e+04 -1.03460181e+04 6 4.13499405e+04 -2.66837864e+04 2.61266731e+04 | 4.13499405e+04 -2.66837864e+04 2.61266731e+04 7 -1.84232884e+04 1.12886919e+05 1.14735945e+05 | -1.84232884e+04 1.12886919e+05 1.14735945e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rg, PBC = TTT (Configuration in file "config-Rg-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3987.524943294108 2^p V(r_1,...,r_N) = 3987.524943293996 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.67544801e+02 -1.25837431e+03 3.31675549e+02 | 9.67544801e+02 -1.25837431e+03 3.31675549e+02 1 -8.89564138e+02 1.46301152e+03 6.53788483e+02 | -8.89564138e+02 1.46301152e+03 6.53788483e+02 2 8.21603451e+02 -1.42628753e+03 -7.02292106e+02 | 8.21603451e+02 -1.42628753e+03 -7.02292106e+02 3 -8.99584115e+02 1.22165032e+03 -2.83171926e+02 | -8.99584115e+02 1.22165032e+03 -2.83171926e+02 4 9.67544801e+02 -1.25837431e+03 3.31675549e+02 | 9.67544801e+02 -1.25837431e+03 3.31675549e+02 5 -8.89564138e+02 1.46301152e+03 6.53788483e+02 | -8.89564138e+02 1.46301152e+03 6.53788483e+02 6 8.21603451e+02 -1.42628753e+03 -7.02292106e+02 | 8.21603451e+02 -1.42628753e+03 -7.02292106e+02 7 -8.99584115e+02 1.22165032e+03 -2.83171926e+02 | -8.99584115e+02 1.22165032e+03 -2.83171926e+02 8 9.67544801e+02 -1.25837431e+03 3.31675549e+02 | 9.67544801e+02 -1.25837431e+03 3.31675549e+02 9 -8.89564138e+02 1.46301152e+03 6.53788483e+02 | -8.89564138e+02 1.46301152e+03 6.53788483e+02 10 8.21603451e+02 -1.42628753e+03 -7.02292106e+02 | 8.21603451e+02 -1.42628753e+03 -7.02292106e+02 11 -8.99584115e+02 1.22165032e+03 -2.83171926e+02 | -8.99584115e+02 1.22165032e+03 -2.83171926e+02 12 9.67544801e+02 -1.25837431e+03 3.31675549e+02 | 9.67544801e+02 -1.25837431e+03 3.31675549e+02 13 -8.89564138e+02 1.46301152e+03 6.53788483e+02 | -8.89564138e+02 1.46301152e+03 6.53788483e+02 14 8.21603451e+02 -1.42628753e+03 -7.02292106e+02 | 8.21603451e+02 -1.42628753e+03 -7.02292106e+02 15 -8.99584115e+02 1.22165032e+03 -2.83171926e+02 | -8.99584115e+02 1.22165032e+03 -2.83171926e+02 16 9.67544801e+02 -1.25837431e+03 3.31675549e+02 | 9.67544801e+02 -1.25837431e+03 3.31675549e+02 17 -8.89564138e+02 1.46301152e+03 6.53788483e+02 | -8.89564138e+02 1.46301152e+03 6.53788483e+02 18 8.21603451e+02 -1.42628753e+03 -7.02292106e+02 | 8.21603451e+02 -1.42628753e+03 -7.02292106e+02 19 -8.99584115e+02 1.22165032e+03 -2.83171926e+02 | -8.99584115e+02 1.22165032e+03 -2.83171926e+02 20 9.67544801e+02 -1.25837431e+03 3.31675549e+02 | 9.67544801e+02 -1.25837431e+03 3.31675549e+02 21 -8.89564138e+02 1.46301152e+03 6.53788483e+02 | -8.89564138e+02 1.46301152e+03 6.53788483e+02 22 8.21603451e+02 -1.42628753e+03 -7.02292106e+02 | 8.21603451e+02 -1.42628753e+03 -7.02292106e+02 23 -8.99584115e+02 1.22165032e+03 -2.83171926e+02 | -8.99584115e+02 1.22165032e+03 -2.83171926e+02 24 9.67544801e+02 -1.25837431e+03 3.31675549e+02 | 9.67544801e+02 -1.25837431e+03 3.31675549e+02 25 -8.89564138e+02 1.46301152e+03 6.53788483e+02 | -8.89564138e+02 1.46301152e+03 6.53788483e+02 26 8.21603451e+02 -1.42628753e+03 -7.02292106e+02 | 8.21603451e+02 -1.42628753e+03 -7.02292106e+02 27 -8.99584115e+02 1.22165032e+03 -2.83171926e+02 | -8.99584115e+02 1.22165032e+03 -2.83171926e+02 28 9.67544801e+02 -1.25837431e+03 3.31675549e+02 | 9.67544801e+02 -1.25837431e+03 3.31675549e+02 29 -8.89564138e+02 1.46301152e+03 6.53788483e+02 | -8.89564138e+02 1.46301152e+03 6.53788483e+02 30 8.21603451e+02 -1.42628753e+03 -7.02292106e+02 | 8.21603451e+02 -1.42628753e+03 -7.02292106e+02 31 -8.99584115e+02 1.22165032e+03 -2.83171926e+02 | -8.99584115e+02 1.22165032e+03 -2.83171926e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rg, PBC = TTF (Configuration in file "config-Rg-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1170.6062352835615 2^p V(r_1,...,r_N) = 1170.6062352835615 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.47863834e+02 -1.57569927e+01 -2.80996383e+02 | -1.47863834e+02 -1.57569927e+01 -2.80996383e+02 1 3.04035027e+02 -9.60509621e+02 -1.09754267e+03 | 3.04035027e+02 -9.60509621e+02 -1.09754267e+03 2 2.92732234e+02 1.33111129e+03 1.12706587e+03 | 2.92732234e+02 1.33111129e+03 1.12706587e+03 3 -4.48903427e+02 -3.54844681e+02 2.51473184e+02 | -4.48903427e+02 -3.54844681e+02 2.51473184e+02 4 -1.47863834e+02 -1.57569927e+01 -2.80996383e+02 | -1.47863834e+02 -1.57569927e+01 -2.80996383e+02 5 3.04035027e+02 -9.60509621e+02 -1.09754267e+03 | 3.04035027e+02 -9.60509621e+02 -1.09754267e+03 6 2.92732234e+02 1.33111129e+03 1.12706587e+03 | 2.92732234e+02 1.33111129e+03 1.12706587e+03 7 -4.48903427e+02 -3.54844681e+02 2.51473184e+02 | -4.48903427e+02 -3.54844681e+02 2.51473184e+02 8 -1.47863834e+02 -1.57569927e+01 -2.80996383e+02 | -1.47863834e+02 -1.57569927e+01 -2.80996383e+02 9 3.04035027e+02 -9.60509621e+02 -1.09754267e+03 | 3.04035027e+02 -9.60509621e+02 -1.09754267e+03 10 2.92732234e+02 1.33111129e+03 1.12706587e+03 | 2.92732234e+02 1.33111129e+03 1.12706587e+03 11 -4.48903427e+02 -3.54844681e+02 2.51473184e+02 | -4.48903427e+02 -3.54844681e+02 2.51473184e+02 12 -1.47863834e+02 -1.57569927e+01 -2.80996383e+02 | -1.47863834e+02 -1.57569927e+01 -2.80996383e+02 13 3.04035027e+02 -9.60509621e+02 -1.09754267e+03 | 3.04035027e+02 -9.60509621e+02 -1.09754267e+03 14 2.92732234e+02 1.33111129e+03 1.12706587e+03 | 2.92732234e+02 1.33111129e+03 1.12706587e+03 15 -4.48903427e+02 -3.54844681e+02 2.51473184e+02 | -4.48903427e+02 -3.54844681e+02 2.51473184e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rg, PBC = TFT (Configuration in file "config-Rg-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 924.5789507555843 2^p V(r_1,...,r_N) = 924.5789507555884 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.09689550e+01 -8.28123923e+02 9.92246392e+02 | -5.09689550e+01 -8.28123923e+02 9.92246392e+02 1 4.38166872e+00 1.40836197e+02 1.10498858e+02 | 4.38166872e+00 1.40836197e+02 1.10498858e+02 2 -2.79045496e+01 -3.75734907e+02 -2.50274605e+02 | -2.79045496e+01 -3.75734907e+02 -2.50274605e+02 3 7.44918359e+01 1.06302263e+03 -8.52470645e+02 | 7.44918359e+01 1.06302263e+03 -8.52470645e+02 4 -5.09689550e+01 -8.28123923e+02 9.92246392e+02 | -5.09689550e+01 -8.28123923e+02 9.92246392e+02 5 4.38166872e+00 1.40836197e+02 1.10498858e+02 | 4.38166872e+00 1.40836197e+02 1.10498858e+02 6 -2.79045496e+01 -3.75734907e+02 -2.50274605e+02 | -2.79045496e+01 -3.75734907e+02 -2.50274605e+02 7 7.44918359e+01 1.06302263e+03 -8.52470645e+02 | 7.44918359e+01 1.06302263e+03 -8.52470645e+02 8 -5.09689550e+01 -8.28123923e+02 9.92246392e+02 | -5.09689550e+01 -8.28123923e+02 9.92246392e+02 9 4.38166872e+00 1.40836197e+02 1.10498858e+02 | 4.38166872e+00 1.40836197e+02 1.10498858e+02 10 -2.79045496e+01 -3.75734907e+02 -2.50274605e+02 | -2.79045496e+01 -3.75734907e+02 -2.50274605e+02 11 7.44918359e+01 1.06302263e+03 -8.52470645e+02 | 7.44918359e+01 1.06302263e+03 -8.52470645e+02 12 -5.09689550e+01 -8.28123923e+02 9.92246392e+02 | -5.09689550e+01 -8.28123923e+02 9.92246392e+02 13 4.38166872e+00 1.40836197e+02 1.10498858e+02 | 4.38166872e+00 1.40836197e+02 1.10498858e+02 14 -2.79045496e+01 -3.75734907e+02 -2.50274605e+02 | -2.79045496e+01 -3.75734907e+02 -2.50274605e+02 15 7.44918359e+01 1.06302263e+03 -8.52470645e+02 | 7.44918359e+01 1.06302263e+03 -8.52470645e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rg, PBC = TFF (Configuration in file "config-Rg-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 391.79058654181796 2^p V(r_1,...,r_N) = 391.79058654181745 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.19851509e+02 -4.85762997e+02 -5.96476624e+02 | -3.19851509e+02 -4.85762997e+02 -5.96476624e+02 1 2.13296411e+02 3.09586976e+02 -2.51543303e+02 | 2.13296411e+02 3.09586976e+02 -2.51543303e+02 2 2.24326086e+02 -2.80129717e+02 4.32154999e+02 | 2.24326086e+02 -2.80129717e+02 4.32154999e+02 3 -1.17770989e+02 4.56305738e+02 4.15864928e+02 | -1.17770989e+02 4.56305738e+02 4.15864928e+02 4 -3.19851509e+02 -4.85762997e+02 -5.96476624e+02 | -3.19851509e+02 -4.85762997e+02 -5.96476624e+02 5 2.13296411e+02 3.09586976e+02 -2.51543303e+02 | 2.13296411e+02 3.09586976e+02 -2.51543303e+02 6 2.24326086e+02 -2.80129717e+02 4.32154999e+02 | 2.24326086e+02 -2.80129717e+02 4.32154999e+02 7 -1.17770989e+02 4.56305738e+02 4.15864928e+02 | -1.17770989e+02 4.56305738e+02 4.15864928e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rg, PBC = FTT (Configuration in file "config-Rg-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1226.676364336052 2^p V(r_1,...,r_N) = 1226.6763643360487 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.99760258e+02 4.87559962e+02 -2.75447372e+02 | -2.99760258e+02 4.87559962e+02 -2.75447372e+02 1 9.22151755e+01 -1.34052849e+03 -1.37830147e+03 | 9.22151755e+01 -1.34052849e+03 -1.37830147e+03 2 3.76342898e+02 1.18383561e+03 1.39598173e+03 | 3.76342898e+02 1.18383561e+03 1.39598173e+03 3 -1.68797815e+02 -3.30867077e+02 2.57767103e+02 | -1.68797815e+02 -3.30867077e+02 2.57767103e+02 4 -2.99760258e+02 4.87559962e+02 -2.75447372e+02 | -2.99760258e+02 4.87559962e+02 -2.75447372e+02 5 9.22151755e+01 -1.34052849e+03 -1.37830147e+03 | 9.22151755e+01 -1.34052849e+03 -1.37830147e+03 6 3.76342898e+02 1.18383561e+03 1.39598173e+03 | 3.76342898e+02 1.18383561e+03 1.39598173e+03 7 -1.68797815e+02 -3.30867077e+02 2.57767103e+02 | -1.68797815e+02 -3.30867077e+02 2.57767103e+02 8 -2.99760258e+02 4.87559962e+02 -2.75447372e+02 | -2.99760258e+02 4.87559962e+02 -2.75447372e+02 9 9.22151755e+01 -1.34052849e+03 -1.37830147e+03 | 9.22151755e+01 -1.34052849e+03 -1.37830147e+03 10 3.76342898e+02 1.18383561e+03 1.39598173e+03 | 3.76342898e+02 1.18383561e+03 1.39598173e+03 11 -1.68797815e+02 -3.30867077e+02 2.57767103e+02 | -1.68797815e+02 -3.30867077e+02 2.57767103e+02 12 -2.99760258e+02 4.87559962e+02 -2.75447372e+02 | -2.99760258e+02 4.87559962e+02 -2.75447372e+02 13 9.22151755e+01 -1.34052849e+03 -1.37830147e+03 | 9.22151755e+01 -1.34052849e+03 -1.37830147e+03 14 3.76342898e+02 1.18383561e+03 1.39598173e+03 | 3.76342898e+02 1.18383561e+03 1.39598173e+03 15 -1.68797815e+02 -3.30867077e+02 2.57767103e+02 | -1.68797815e+02 -3.30867077e+02 2.57767103e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rg, PBC = FTF (Configuration in file "config-Rg-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 775.5568879078877 2^p V(r_1,...,r_N) = 775.5568879078896 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.09287556e+02 3.59024187e+02 -3.62400509e+02 | -2.09287556e+02 3.59024187e+02 -3.62400509e+02 1 3.35633807e+02 -1.38703957e+02 -2.27237202e+02 | 3.35633807e+02 -1.38703957e+02 -2.27237202e+02 2 1.60714982e+03 1.73563209e+03 5.69027609e+02 | 1.60714982e+03 1.73563209e+03 5.69027609e+02 3 -1.73349607e+03 -1.95595232e+03 2.06101015e+01 | -1.73349607e+03 -1.95595232e+03 2.06101015e+01 4 -2.09287556e+02 3.59024187e+02 -3.62400509e+02 | -2.09287556e+02 3.59024187e+02 -3.62400509e+02 5 3.35633807e+02 -1.38703957e+02 -2.27237202e+02 | 3.35633807e+02 -1.38703957e+02 -2.27237202e+02 6 1.60714982e+03 1.73563209e+03 5.69027609e+02 | 1.60714982e+03 1.73563209e+03 5.69027609e+02 7 -1.73349607e+03 -1.95595232e+03 2.06101015e+01 | -1.73349607e+03 -1.95595232e+03 2.06101015e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rg, PBC = FFT (Configuration in file "config-Rg-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 756.4728183910017 2^p V(r_1,...,r_N) = 756.4728183910021 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.82902766e+02 -5.06562581e+02 -4.21096769e+02 | -5.82902766e+02 -5.06562581e+02 -4.21096769e+02 1 4.59136736e+02 4.89907834e+02 -1.59722807e+02 | 4.59136736e+02 4.89907834e+02 -1.59722807e+02 2 1.25809906e+03 -1.30613019e+03 3.57142765e+02 | 1.25809906e+03 -1.30613019e+03 3.57142765e+02 3 -1.13433303e+03 1.32278494e+03 2.23676810e+02 | -1.13433303e+03 1.32278494e+03 2.23676810e+02 4 -5.82902766e+02 -5.06562581e+02 -4.21096769e+02 | -5.82902766e+02 -5.06562581e+02 -4.21096769e+02 5 4.59136736e+02 4.89907834e+02 -1.59722807e+02 | 4.59136736e+02 4.89907834e+02 -1.59722807e+02 6 1.25809906e+03 -1.30613019e+03 3.57142765e+02 | 1.25809906e+03 -1.30613019e+03 3.57142765e+02 7 -1.13433303e+03 1.32278494e+03 2.23676810e+02 | -1.13433303e+03 1.32278494e+03 2.23676810e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rh, PBC = TTT (Configuration in file "config-Rh-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 24774.904250661235 2^p V(r_1,...,r_N) = 24774.90425066126 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.80979721e+03 -4.37426760e+03 3.31499721e+02 | -2.80979721e+03 -4.37426760e+03 3.31499721e+02 1 7.34523861e+03 4.95018089e+03 -4.66200966e+03 | 7.34523861e+03 4.95018089e+03 -4.66200966e+03 2 -1.03683463e+03 -1.93627334e+03 9.02168624e+02 | -1.03683463e+03 -1.93627334e+03 9.02168624e+02 3 -3.49860677e+03 1.36036005e+03 3.42834131e+03 | -3.49860677e+03 1.36036005e+03 3.42834131e+03 4 -2.80979721e+03 -4.37426760e+03 3.31499721e+02 | -2.80979721e+03 -4.37426760e+03 3.31499721e+02 5 7.34523861e+03 4.95018089e+03 -4.66200966e+03 | 7.34523861e+03 4.95018089e+03 -4.66200966e+03 6 -1.03683463e+03 -1.93627334e+03 9.02168624e+02 | -1.03683463e+03 -1.93627334e+03 9.02168624e+02 7 -3.49860677e+03 1.36036005e+03 3.42834131e+03 | -3.49860677e+03 1.36036005e+03 3.42834131e+03 8 -2.80979721e+03 -4.37426760e+03 3.31499721e+02 | -2.80979721e+03 -4.37426760e+03 3.31499721e+02 9 7.34523861e+03 4.95018089e+03 -4.66200966e+03 | 7.34523861e+03 4.95018089e+03 -4.66200966e+03 10 -1.03683463e+03 -1.93627334e+03 9.02168624e+02 | -1.03683463e+03 -1.93627334e+03 9.02168624e+02 11 -3.49860677e+03 1.36036005e+03 3.42834131e+03 | -3.49860677e+03 1.36036005e+03 3.42834131e+03 12 -2.80979721e+03 -4.37426760e+03 3.31499721e+02 | -2.80979721e+03 -4.37426760e+03 3.31499721e+02 13 7.34523861e+03 4.95018089e+03 -4.66200966e+03 | 7.34523861e+03 4.95018089e+03 -4.66200966e+03 14 -1.03683463e+03 -1.93627334e+03 9.02168624e+02 | -1.03683463e+03 -1.93627334e+03 9.02168624e+02 15 -3.49860677e+03 1.36036005e+03 3.42834131e+03 | -3.49860677e+03 1.36036005e+03 3.42834131e+03 16 -2.80979721e+03 -4.37426760e+03 3.31499721e+02 | -2.80979721e+03 -4.37426760e+03 3.31499721e+02 17 7.34523861e+03 4.95018089e+03 -4.66200966e+03 | 7.34523861e+03 4.95018089e+03 -4.66200966e+03 18 -1.03683463e+03 -1.93627334e+03 9.02168624e+02 | -1.03683463e+03 -1.93627334e+03 9.02168624e+02 19 -3.49860677e+03 1.36036005e+03 3.42834131e+03 | -3.49860677e+03 1.36036005e+03 3.42834131e+03 20 -2.80979721e+03 -4.37426760e+03 3.31499721e+02 | -2.80979721e+03 -4.37426760e+03 3.31499721e+02 21 7.34523861e+03 4.95018089e+03 -4.66200966e+03 | 7.34523861e+03 4.95018089e+03 -4.66200966e+03 22 -1.03683463e+03 -1.93627334e+03 9.02168624e+02 | -1.03683463e+03 -1.93627334e+03 9.02168624e+02 23 -3.49860677e+03 1.36036005e+03 3.42834131e+03 | -3.49860677e+03 1.36036005e+03 3.42834131e+03 24 -2.80979721e+03 -4.37426760e+03 3.31499721e+02 | -2.80979721e+03 -4.37426760e+03 3.31499721e+02 25 7.34523861e+03 4.95018089e+03 -4.66200966e+03 | 7.34523861e+03 4.95018089e+03 -4.66200966e+03 26 -1.03683463e+03 -1.93627334e+03 9.02168624e+02 | -1.03683463e+03 -1.93627334e+03 9.02168624e+02 27 -3.49860677e+03 1.36036005e+03 3.42834131e+03 | -3.49860677e+03 1.36036005e+03 3.42834131e+03 28 -2.80979721e+03 -4.37426760e+03 3.31499721e+02 | -2.80979721e+03 -4.37426760e+03 3.31499721e+02 29 7.34523861e+03 4.95018089e+03 -4.66200966e+03 | 7.34523861e+03 4.95018089e+03 -4.66200966e+03 30 -1.03683463e+03 -1.93627334e+03 9.02168624e+02 | -1.03683463e+03 -1.93627334e+03 9.02168624e+02 31 -3.49860677e+03 1.36036005e+03 3.42834131e+03 | -3.49860677e+03 1.36036005e+03 3.42834131e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rh, PBC = TTF (Configuration in file "config-Rh-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 50543.02917299183 2^p V(r_1,...,r_N) = 50543.02917299184 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.52972249e+04 -2.01377486e+04 -8.80024629e+03 | 1.52972249e+04 -2.01377486e+04 -8.80024629e+03 1 -4.10818448e+04 1.74907830e+04 -4.62368699e+04 | -4.10818448e+04 1.74907830e+04 -4.62368699e+04 2 -7.32254656e+03 -1.05614914e+04 1.20709613e+04 | -7.32254656e+03 -1.05614914e+04 1.20709613e+04 3 3.31071665e+04 1.32084570e+04 4.29661548e+04 | 3.31071665e+04 1.32084570e+04 4.29661548e+04 4 1.52972249e+04 -2.01377486e+04 -8.80024629e+03 | 1.52972249e+04 -2.01377486e+04 -8.80024629e+03 5 -4.10818448e+04 1.74907830e+04 -4.62368699e+04 | -4.10818448e+04 1.74907830e+04 -4.62368699e+04 6 -7.32254656e+03 -1.05614914e+04 1.20709613e+04 | -7.32254656e+03 -1.05614914e+04 1.20709613e+04 7 3.31071665e+04 1.32084570e+04 4.29661548e+04 | 3.31071665e+04 1.32084570e+04 4.29661548e+04 8 1.52972249e+04 -2.01377486e+04 -8.80024629e+03 | 1.52972249e+04 -2.01377486e+04 -8.80024629e+03 9 -4.10818448e+04 1.74907830e+04 -4.62368699e+04 | -4.10818448e+04 1.74907830e+04 -4.62368699e+04 10 -7.32254656e+03 -1.05614914e+04 1.20709613e+04 | -7.32254656e+03 -1.05614914e+04 1.20709613e+04 11 3.31071665e+04 1.32084570e+04 4.29661548e+04 | 3.31071665e+04 1.32084570e+04 4.29661548e+04 12 1.52972249e+04 -2.01377486e+04 -8.80024629e+03 | 1.52972249e+04 -2.01377486e+04 -8.80024629e+03 13 -4.10818448e+04 1.74907830e+04 -4.62368699e+04 | -4.10818448e+04 1.74907830e+04 -4.62368699e+04 14 -7.32254656e+03 -1.05614914e+04 1.20709613e+04 | -7.32254656e+03 -1.05614914e+04 1.20709613e+04 15 3.31071665e+04 1.32084570e+04 4.29661548e+04 | 3.31071665e+04 1.32084570e+04 4.29661548e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rh, PBC = TFT (Configuration in file "config-Rh-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 50667.03098692133 2^p V(r_1,...,r_N) = 50667.03098692167 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.26278973e+04 -1.48270706e+04 -5.58695675e+04 | 6.26278973e+04 -1.48270706e+04 -5.58695675e+04 1 9.33974076e+03 3.50668036e+03 1.09963149e+04 | 9.33974076e+03 3.50668036e+03 1.09963149e+04 2 -6.21431987e+04 1.20049832e+04 5.56404584e+04 | -6.21431987e+04 1.20049832e+04 5.56404584e+04 3 -9.82443930e+03 -6.84592940e+02 -1.07672058e+04 | -9.82443930e+03 -6.84592940e+02 -1.07672058e+04 4 6.26278973e+04 -1.48270706e+04 -5.58695675e+04 | 6.26278973e+04 -1.48270706e+04 -5.58695675e+04 5 9.33974076e+03 3.50668036e+03 1.09963149e+04 | 9.33974076e+03 3.50668036e+03 1.09963149e+04 6 -6.21431987e+04 1.20049832e+04 5.56404584e+04 | -6.21431987e+04 1.20049832e+04 5.56404584e+04 7 -9.82443930e+03 -6.84592940e+02 -1.07672058e+04 | -9.82443930e+03 -6.84592940e+02 -1.07672058e+04 8 6.26278973e+04 -1.48270706e+04 -5.58695675e+04 | 6.26278973e+04 -1.48270706e+04 -5.58695675e+04 9 9.33974076e+03 3.50668036e+03 1.09963149e+04 | 9.33974076e+03 3.50668036e+03 1.09963149e+04 10 -6.21431987e+04 1.20049832e+04 5.56404584e+04 | -6.21431987e+04 1.20049832e+04 5.56404584e+04 11 -9.82443930e+03 -6.84592940e+02 -1.07672058e+04 | -9.82443930e+03 -6.84592940e+02 -1.07672058e+04 12 6.26278973e+04 -1.48270706e+04 -5.58695675e+04 | 6.26278973e+04 -1.48270706e+04 -5.58695675e+04 13 9.33974076e+03 3.50668036e+03 1.09963149e+04 | 9.33974076e+03 3.50668036e+03 1.09963149e+04 14 -6.21431987e+04 1.20049832e+04 5.56404584e+04 | -6.21431987e+04 1.20049832e+04 5.56404584e+04 15 -9.82443930e+03 -6.84592940e+02 -1.07672058e+04 | -9.82443930e+03 -6.84592940e+02 -1.07672058e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rh, PBC = TFF (Configuration in file "config-Rh-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2042.6578723023952 2^p V(r_1,...,r_N) = 2042.6578723023983 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.37013394e+03 -5.18026430e+02 -2.22911674e+03 | 1.37013394e+03 -5.18026430e+02 -2.22911674e+03 1 -4.27380111e+01 5.16925155e+02 -4.78480714e+02 | -4.27380111e+01 5.16925155e+02 -4.78480714e+02 2 -3.28726902e+03 -2.55317977e+03 1.54251181e+03 | -3.28726902e+03 -2.55317977e+03 1.54251181e+03 3 1.95987309e+03 2.55428104e+03 1.16508564e+03 | 1.95987309e+03 2.55428104e+03 1.16508564e+03 4 1.37013394e+03 -5.18026430e+02 -2.22911674e+03 | 1.37013394e+03 -5.18026430e+02 -2.22911674e+03 5 -4.27380111e+01 5.16925155e+02 -4.78480714e+02 | -4.27380111e+01 5.16925155e+02 -4.78480714e+02 6 -3.28726902e+03 -2.55317977e+03 1.54251181e+03 | -3.28726902e+03 -2.55317977e+03 1.54251181e+03 7 1.95987309e+03 2.55428104e+03 1.16508564e+03 | 1.95987309e+03 2.55428104e+03 1.16508564e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rh, PBC = FTT (Configuration in file "config-Rh-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7150.706523337579 2^p V(r_1,...,r_N) = 7150.706523337587 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.38023919e+03 -8.07142395e+02 1.57810144e+03 | -2.38023919e+03 -8.07142395e+02 1.57810144e+03 1 4.50291319e+03 1.07593888e+03 -3.44279183e+03 | 4.50291319e+03 1.07593888e+03 -3.44279183e+03 2 2.86982051e+03 -1.30520969e+03 -5.73162182e+02 | 2.86982051e+03 -1.30520969e+03 -5.73162182e+02 3 -4.99249450e+03 1.03641321e+03 2.43785257e+03 | -4.99249450e+03 1.03641321e+03 2.43785257e+03 4 -2.38023919e+03 -8.07142395e+02 1.57810144e+03 | -2.38023919e+03 -8.07142395e+02 1.57810144e+03 5 4.50291319e+03 1.07593888e+03 -3.44279183e+03 | 4.50291319e+03 1.07593888e+03 -3.44279183e+03 6 2.86982051e+03 -1.30520969e+03 -5.73162182e+02 | 2.86982051e+03 -1.30520969e+03 -5.73162182e+02 7 -4.99249450e+03 1.03641321e+03 2.43785257e+03 | -4.99249450e+03 1.03641321e+03 2.43785257e+03 8 -2.38023919e+03 -8.07142395e+02 1.57810144e+03 | -2.38023919e+03 -8.07142395e+02 1.57810144e+03 9 4.50291319e+03 1.07593888e+03 -3.44279183e+03 | 4.50291319e+03 1.07593888e+03 -3.44279183e+03 10 2.86982051e+03 -1.30520969e+03 -5.73162182e+02 | 2.86982051e+03 -1.30520969e+03 -5.73162182e+02 11 -4.99249450e+03 1.03641321e+03 2.43785257e+03 | -4.99249450e+03 1.03641321e+03 2.43785257e+03 12 -2.38023919e+03 -8.07142395e+02 1.57810144e+03 | -2.38023919e+03 -8.07142395e+02 1.57810144e+03 13 4.50291319e+03 1.07593888e+03 -3.44279183e+03 | 4.50291319e+03 1.07593888e+03 -3.44279183e+03 14 2.86982051e+03 -1.30520969e+03 -5.73162182e+02 | 2.86982051e+03 -1.30520969e+03 -5.73162182e+02 15 -4.99249450e+03 1.03641321e+03 2.43785257e+03 | -4.99249450e+03 1.03641321e+03 2.43785257e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rh, PBC = FTF (Configuration in file "config-Rh-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2233.6035396247944 2^p V(r_1,...,r_N) = 2233.6035396247958 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.29008418e+03 -2.02027627e+03 -2.09668301e+03 | -3.29008418e+03 -2.02027627e+03 -2.09668301e+03 1 2.89355502e+03 2.14085707e+03 -9.22894856e+02 | 2.89355502e+03 2.14085707e+03 -9.22894856e+02 2 1.16360829e+03 -9.57491549e+02 1.89037663e+03 | 1.16360829e+03 -9.57491549e+02 1.89037663e+03 3 -7.67079124e+02 8.36910743e+02 1.12920123e+03 | -7.67079124e+02 8.36910743e+02 1.12920123e+03 4 -3.29008418e+03 -2.02027627e+03 -2.09668301e+03 | -3.29008418e+03 -2.02027627e+03 -2.09668301e+03 5 2.89355502e+03 2.14085707e+03 -9.22894856e+02 | 2.89355502e+03 2.14085707e+03 -9.22894856e+02 6 1.16360829e+03 -9.57491549e+02 1.89037663e+03 | 1.16360829e+03 -9.57491549e+02 1.89037663e+03 7 -7.67079124e+02 8.36910743e+02 1.12920123e+03 | -7.67079124e+02 8.36910743e+02 1.12920123e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rh, PBC = FFT (Configuration in file "config-Rh-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6813.132808209438 2^p V(r_1,...,r_N) = 6813.132808209443 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.52946176e+03 -6.12823340e+03 1.30512207e+03 | -4.52946176e+03 -6.12823340e+03 1.30512207e+03 1 1.35047809e+04 6.20001133e+03 1.00130546e+04 | 1.35047809e+04 6.20001133e+03 1.00130546e+04 2 1.33203807e+03 -1.54629379e+03 -9.88695275e+02 | 1.33203807e+03 -1.54629379e+03 -9.88695275e+02 3 -1.03073572e+04 1.47451586e+03 -1.03294814e+04 | -1.03073572e+04 1.47451586e+03 -1.03294814e+04 4 -4.52946176e+03 -6.12823340e+03 1.30512207e+03 | -4.52946176e+03 -6.12823340e+03 1.30512207e+03 5 1.35047809e+04 6.20001133e+03 1.00130546e+04 | 1.35047809e+04 6.20001133e+03 1.00130546e+04 6 1.33203807e+03 -1.54629379e+03 -9.88695275e+02 | 1.33203807e+03 -1.54629379e+03 -9.88695275e+02 7 -1.03073572e+04 1.47451586e+03 -1.03294814e+04 | -1.03073572e+04 1.47451586e+03 -1.03294814e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rn, PBC = TTT (Configuration in file "config-Rn-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 873.2673619268037 2^p V(r_1,...,r_N) = 873.2673619268378 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.44442035e+02 -3.19289474e+02 2.38639654e+02 | 1.44442035e+02 -3.19289474e+02 2.38639654e+02 1 -2.46892971e+02 1.34445827e+02 1.27689536e+02 | -2.46892971e+02 1.34445827e+02 1.27689536e+02 2 -4.31531093e+01 3.50124646e+00 -6.00525598e+01 | -4.31531093e+01 3.50124646e+00 -6.00525598e+01 3 1.45604045e+02 1.81342401e+02 -3.06276630e+02 | 1.45604045e+02 1.81342401e+02 -3.06276630e+02 4 1.44442035e+02 -3.19289474e+02 2.38639654e+02 | 1.44442035e+02 -3.19289474e+02 2.38639654e+02 5 -2.46892971e+02 1.34445827e+02 1.27689536e+02 | -2.46892971e+02 1.34445827e+02 1.27689536e+02 6 -4.31531093e+01 3.50124646e+00 -6.00525598e+01 | -4.31531093e+01 3.50124646e+00 -6.00525598e+01 7 1.45604045e+02 1.81342401e+02 -3.06276630e+02 | 1.45604045e+02 1.81342401e+02 -3.06276630e+02 8 1.44442035e+02 -3.19289474e+02 2.38639654e+02 | 1.44442035e+02 -3.19289474e+02 2.38639654e+02 9 -2.46892971e+02 1.34445827e+02 1.27689536e+02 | -2.46892971e+02 1.34445827e+02 1.27689536e+02 10 -4.31531093e+01 3.50124646e+00 -6.00525598e+01 | -4.31531093e+01 3.50124646e+00 -6.00525598e+01 11 1.45604045e+02 1.81342401e+02 -3.06276630e+02 | 1.45604045e+02 1.81342401e+02 -3.06276630e+02 12 1.44442035e+02 -3.19289474e+02 2.38639654e+02 | 1.44442035e+02 -3.19289474e+02 2.38639654e+02 13 -2.46892971e+02 1.34445827e+02 1.27689536e+02 | -2.46892971e+02 1.34445827e+02 1.27689536e+02 14 -4.31531093e+01 3.50124646e+00 -6.00525598e+01 | -4.31531093e+01 3.50124646e+00 -6.00525598e+01 15 1.45604045e+02 1.81342401e+02 -3.06276630e+02 | 1.45604045e+02 1.81342401e+02 -3.06276630e+02 16 1.44442035e+02 -3.19289474e+02 2.38639654e+02 | 1.44442035e+02 -3.19289474e+02 2.38639654e+02 17 -2.46892971e+02 1.34445827e+02 1.27689536e+02 | -2.46892971e+02 1.34445827e+02 1.27689536e+02 18 -4.31531093e+01 3.50124646e+00 -6.00525598e+01 | -4.31531093e+01 3.50124646e+00 -6.00525598e+01 19 1.45604045e+02 1.81342401e+02 -3.06276630e+02 | 1.45604045e+02 1.81342401e+02 -3.06276630e+02 20 1.44442035e+02 -3.19289474e+02 2.38639654e+02 | 1.44442035e+02 -3.19289474e+02 2.38639654e+02 21 -2.46892971e+02 1.34445827e+02 1.27689536e+02 | -2.46892971e+02 1.34445827e+02 1.27689536e+02 22 -4.31531093e+01 3.50124646e+00 -6.00525598e+01 | -4.31531093e+01 3.50124646e+00 -6.00525598e+01 23 1.45604045e+02 1.81342401e+02 -3.06276630e+02 | 1.45604045e+02 1.81342401e+02 -3.06276630e+02 24 1.44442035e+02 -3.19289474e+02 2.38639654e+02 | 1.44442035e+02 -3.19289474e+02 2.38639654e+02 25 -2.46892971e+02 1.34445827e+02 1.27689536e+02 | -2.46892971e+02 1.34445827e+02 1.27689536e+02 26 -4.31531093e+01 3.50124646e+00 -6.00525598e+01 | -4.31531093e+01 3.50124646e+00 -6.00525598e+01 27 1.45604045e+02 1.81342401e+02 -3.06276630e+02 | 1.45604045e+02 1.81342401e+02 -3.06276630e+02 28 1.44442035e+02 -3.19289474e+02 2.38639654e+02 | 1.44442035e+02 -3.19289474e+02 2.38639654e+02 29 -2.46892971e+02 1.34445827e+02 1.27689536e+02 | -2.46892971e+02 1.34445827e+02 1.27689536e+02 30 -4.31531093e+01 3.50124646e+00 -6.00525598e+01 | -4.31531093e+01 3.50124646e+00 -6.00525598e+01 31 1.45604045e+02 1.81342401e+02 -3.06276630e+02 | 1.45604045e+02 1.81342401e+02 -3.06276630e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rn, PBC = TTF (Configuration in file "config-Rn-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 203.9890147532529 2^p V(r_1,...,r_N) = 203.98901475325437 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.74459485e+01 1.31990982e+01 -7.82764928e+01 | 5.74459485e+01 1.31990982e+01 -7.82764928e+01 1 -2.75221125e+01 -2.90713902e+01 -8.43882127e+01 | -2.75221125e+01 -2.90713902e+01 -8.43882127e+01 2 -8.17206518e+01 6.29022706e+01 1.09093751e+02 | -8.17206518e+01 6.29022706e+01 1.09093751e+02 3 5.17968158e+01 -4.70299786e+01 5.35709550e+01 | 5.17968158e+01 -4.70299786e+01 5.35709550e+01 4 5.74459485e+01 1.31990982e+01 -7.82764928e+01 | 5.74459485e+01 1.31990982e+01 -7.82764928e+01 5 -2.75221125e+01 -2.90713902e+01 -8.43882127e+01 | -2.75221125e+01 -2.90713902e+01 -8.43882127e+01 6 -8.17206518e+01 6.29022706e+01 1.09093751e+02 | -8.17206518e+01 6.29022706e+01 1.09093751e+02 7 5.17968158e+01 -4.70299786e+01 5.35709550e+01 | 5.17968158e+01 -4.70299786e+01 5.35709550e+01 8 5.74459485e+01 1.31990982e+01 -7.82764928e+01 | 5.74459485e+01 1.31990982e+01 -7.82764928e+01 9 -2.75221125e+01 -2.90713902e+01 -8.43882127e+01 | -2.75221125e+01 -2.90713902e+01 -8.43882127e+01 10 -8.17206518e+01 6.29022706e+01 1.09093751e+02 | -8.17206518e+01 6.29022706e+01 1.09093751e+02 11 5.17968158e+01 -4.70299786e+01 5.35709550e+01 | 5.17968158e+01 -4.70299786e+01 5.35709550e+01 12 5.74459485e+01 1.31990982e+01 -7.82764928e+01 | 5.74459485e+01 1.31990982e+01 -7.82764928e+01 13 -2.75221125e+01 -2.90713902e+01 -8.43882127e+01 | -2.75221125e+01 -2.90713902e+01 -8.43882127e+01 14 -8.17206518e+01 6.29022706e+01 1.09093751e+02 | -8.17206518e+01 6.29022706e+01 1.09093751e+02 15 5.17968158e+01 -4.70299786e+01 5.35709550e+01 | 5.17968158e+01 -4.70299786e+01 5.35709550e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rn, PBC = TFT (Configuration in file "config-Rn-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 185.26533569429887 2^p V(r_1,...,r_N) = 185.26533569430032 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.39006475e+01 -3.53258982e+01 -2.62472088e+01 | -1.39006475e+01 -3.53258982e+01 -2.62472088e+01 1 -3.23165886e+01 3.38716441e+01 3.21908654e+01 | -3.23165886e+01 3.38716441e+01 3.21908654e+01 2 -7.73884906e+01 -1.09683405e+02 7.01439257e+00 | -7.73884906e+01 -1.09683405e+02 7.01439257e+00 3 1.23605727e+02 1.11137659e+02 -1.29580491e+01 | 1.23605727e+02 1.11137659e+02 -1.29580491e+01 4 -1.39006475e+01 -3.53258982e+01 -2.62472088e+01 | -1.39006475e+01 -3.53258982e+01 -2.62472088e+01 5 -3.23165886e+01 3.38716441e+01 3.21908654e+01 | -3.23165886e+01 3.38716441e+01 3.21908654e+01 6 -7.73884906e+01 -1.09683405e+02 7.01439257e+00 | -7.73884906e+01 -1.09683405e+02 7.01439257e+00 7 1.23605727e+02 1.11137659e+02 -1.29580491e+01 | 1.23605727e+02 1.11137659e+02 -1.29580491e+01 8 -1.39006475e+01 -3.53258982e+01 -2.62472088e+01 | -1.39006475e+01 -3.53258982e+01 -2.62472088e+01 9 -3.23165886e+01 3.38716441e+01 3.21908654e+01 | -3.23165886e+01 3.38716441e+01 3.21908654e+01 10 -7.73884906e+01 -1.09683405e+02 7.01439257e+00 | -7.73884906e+01 -1.09683405e+02 7.01439257e+00 11 1.23605727e+02 1.11137659e+02 -1.29580491e+01 | 1.23605727e+02 1.11137659e+02 -1.29580491e+01 12 -1.39006475e+01 -3.53258982e+01 -2.62472088e+01 | -1.39006475e+01 -3.53258982e+01 -2.62472088e+01 13 -3.23165886e+01 3.38716441e+01 3.21908654e+01 | -3.23165886e+01 3.38716441e+01 3.21908654e+01 14 -7.73884906e+01 -1.09683405e+02 7.01439257e+00 | -7.73884906e+01 -1.09683405e+02 7.01439257e+00 15 1.23605727e+02 1.11137659e+02 -1.29580491e+01 | 1.23605727e+02 1.11137659e+02 -1.29580491e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rn, PBC = TFF (Configuration in file "config-Rn-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 102.70554488796918 2^p V(r_1,...,r_N) = 102.70554488796915 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.27782097e+01 -3.81163060e+01 -1.15906351e+02 | -8.27782097e+01 -3.81163060e+01 -1.15906351e+02 1 -4.10899249e+01 1.25154241e+01 -9.33263034e+01 | -4.10899249e+01 1.25154241e+01 -9.33263034e+01 2 7.27437014e+01 -2.63582309e+01 1.15745691e+02 | 7.27437014e+01 -2.63582309e+01 1.15745691e+02 3 5.11244331e+01 5.19591128e+01 9.34869642e+01 | 5.11244331e+01 5.19591128e+01 9.34869642e+01 4 -8.27782097e+01 -3.81163060e+01 -1.15906351e+02 | -8.27782097e+01 -3.81163060e+01 -1.15906351e+02 5 -4.10899249e+01 1.25154241e+01 -9.33263034e+01 | -4.10899249e+01 1.25154241e+01 -9.33263034e+01 6 7.27437014e+01 -2.63582309e+01 1.15745691e+02 | 7.27437014e+01 -2.63582309e+01 1.15745691e+02 7 5.11244331e+01 5.19591128e+01 9.34869642e+01 | 5.11244331e+01 5.19591128e+01 9.34869642e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rn, PBC = FTT (Configuration in file "config-Rn-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 174.9180209076796 2^p V(r_1,...,r_N) = 174.9180209076815 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.71553897e+01 -3.58206563e+01 6.92443694e+01 | -7.71553897e+01 -3.58206563e+01 6.92443694e+01 1 6.67714660e+01 3.62064205e+01 2.99358192e+01 | 6.67714660e+01 3.62064205e+01 2.99358192e+01 2 5.45253422e+01 -1.24686097e+01 -3.31885436e+01 | 5.45253422e+01 -1.24686097e+01 -3.31885436e+01 3 -4.41414185e+01 1.20828455e+01 -6.59916449e+01 | -4.41414185e+01 1.20828455e+01 -6.59916449e+01 4 -7.71553897e+01 -3.58206563e+01 6.92443694e+01 | -7.71553897e+01 -3.58206563e+01 6.92443694e+01 5 6.67714660e+01 3.62064205e+01 2.99358192e+01 | 6.67714660e+01 3.62064205e+01 2.99358192e+01 6 5.45253422e+01 -1.24686097e+01 -3.31885436e+01 | 5.45253422e+01 -1.24686097e+01 -3.31885436e+01 7 -4.41414185e+01 1.20828455e+01 -6.59916449e+01 | -4.41414185e+01 1.20828455e+01 -6.59916449e+01 8 -7.71553897e+01 -3.58206563e+01 6.92443694e+01 | -7.71553897e+01 -3.58206563e+01 6.92443694e+01 9 6.67714660e+01 3.62064205e+01 2.99358192e+01 | 6.67714660e+01 3.62064205e+01 2.99358192e+01 10 5.45253422e+01 -1.24686097e+01 -3.31885436e+01 | 5.45253422e+01 -1.24686097e+01 -3.31885436e+01 11 -4.41414185e+01 1.20828455e+01 -6.59916449e+01 | -4.41414185e+01 1.20828455e+01 -6.59916449e+01 12 -7.71553897e+01 -3.58206563e+01 6.92443694e+01 | -7.71553897e+01 -3.58206563e+01 6.92443694e+01 13 6.67714660e+01 3.62064205e+01 2.99358192e+01 | 6.67714660e+01 3.62064205e+01 2.99358192e+01 14 5.45253422e+01 -1.24686097e+01 -3.31885436e+01 | 5.45253422e+01 -1.24686097e+01 -3.31885436e+01 15 -4.41414185e+01 1.20828455e+01 -6.59916449e+01 | -4.41414185e+01 1.20828455e+01 -6.59916449e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rn, PBC = FTF (Configuration in file "config-Rn-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 30.56572996155487 2^p V(r_1,...,r_N) = 30.565729961554908 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.57464674e+01 4.32686026e+00 -1.84978316e+01 | -1.57464674e+01 4.32686026e+00 -1.84978316e+01 1 1.52209918e+01 -1.55739387e+00 -2.68265636e+01 | 1.52209918e+01 -1.55739387e+00 -2.68265636e+01 2 2.35975047e+01 1.41388264e+01 3.34167608e+01 | 2.35975047e+01 1.41388264e+01 3.34167608e+01 3 -2.30720291e+01 -1.69082928e+01 1.19076344e+01 | -2.30720291e+01 -1.69082928e+01 1.19076344e+01 4 -1.57464674e+01 4.32686026e+00 -1.84978316e+01 | -1.57464674e+01 4.32686026e+00 -1.84978316e+01 5 1.52209918e+01 -1.55739387e+00 -2.68265636e+01 | 1.52209918e+01 -1.55739387e+00 -2.68265636e+01 6 2.35975047e+01 1.41388264e+01 3.34167608e+01 | 2.35975047e+01 1.41388264e+01 3.34167608e+01 7 -2.30720291e+01 -1.69082928e+01 1.19076344e+01 | -2.30720291e+01 -1.69082928e+01 1.19076344e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rn, PBC = FFT (Configuration in file "config-Rn-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 45.597505031826785 2^p V(r_1,...,r_N) = 45.59750503182684 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.45217335e+01 -3.98413105e+01 -1.62070140e+01 | -1.45217335e+01 -3.98413105e+01 -1.62070140e+01 1 4.76303261e+01 2.61093229e+01 -3.75896976e+01 | 4.76303261e+01 2.61093229e+01 -3.75896976e+01 2 1.87244268e+01 -1.94152007e+01 7.42821683e+00 | 1.87244268e+01 -1.94152007e+01 7.42821683e+00 3 -5.18330195e+01 3.31471883e+01 4.63684948e+01 | -5.18330195e+01 3.31471883e+01 4.63684948e+01 4 -1.45217335e+01 -3.98413105e+01 -1.62070140e+01 | -1.45217335e+01 -3.98413105e+01 -1.62070140e+01 5 4.76303261e+01 2.61093229e+01 -3.75896976e+01 | 4.76303261e+01 2.61093229e+01 -3.75896976e+01 6 1.87244268e+01 -1.94152007e+01 7.42821683e+00 | 1.87244268e+01 -1.94152007e+01 7.42821683e+00 7 -5.18330195e+01 3.31471883e+01 4.63684948e+01 | -5.18330195e+01 3.31471883e+01 4.63684948e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ru, PBC = TTT (Configuration in file "config-Ru-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 87700.08163347711 2^p V(r_1,...,r_N) = 87700.0816334761 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.46276664e+03 -4.41592243e+03 -3.44610486e+03 | 4.46276664e+03 -4.41592243e+03 -3.44610486e+03 1 -4.33484157e+03 1.02438504e+04 -1.03732441e+04 | -4.33484157e+03 1.02438504e+04 -1.03732441e+04 2 -4.57166525e+04 -4.41329889e+04 8.27219749e+03 | -4.57166525e+04 -4.41329889e+04 8.27219749e+03 3 4.55887275e+04 3.83050610e+04 5.54715149e+03 | 4.55887275e+04 3.83050610e+04 5.54715149e+03 4 4.46276664e+03 -4.41592243e+03 -3.44610486e+03 | 4.46276664e+03 -4.41592243e+03 -3.44610486e+03 5 -4.33484157e+03 1.02438504e+04 -1.03732441e+04 | -4.33484157e+03 1.02438504e+04 -1.03732441e+04 6 -4.57166525e+04 -4.41329889e+04 8.27219749e+03 | -4.57166525e+04 -4.41329889e+04 8.27219749e+03 7 4.55887275e+04 3.83050610e+04 5.54715149e+03 | 4.55887275e+04 3.83050610e+04 5.54715149e+03 8 4.46276664e+03 -4.41592243e+03 -3.44610486e+03 | 4.46276664e+03 -4.41592243e+03 -3.44610486e+03 9 -4.33484157e+03 1.02438504e+04 -1.03732441e+04 | -4.33484157e+03 1.02438504e+04 -1.03732441e+04 10 -4.57166525e+04 -4.41329889e+04 8.27219749e+03 | -4.57166525e+04 -4.41329889e+04 8.27219749e+03 11 4.55887275e+04 3.83050610e+04 5.54715149e+03 | 4.55887275e+04 3.83050610e+04 5.54715149e+03 12 4.46276664e+03 -4.41592243e+03 -3.44610486e+03 | 4.46276664e+03 -4.41592243e+03 -3.44610486e+03 13 -4.33484157e+03 1.02438504e+04 -1.03732441e+04 | -4.33484157e+03 1.02438504e+04 -1.03732441e+04 14 -4.57166525e+04 -4.41329889e+04 8.27219749e+03 | -4.57166525e+04 -4.41329889e+04 8.27219749e+03 15 4.55887275e+04 3.83050610e+04 5.54715149e+03 | 4.55887275e+04 3.83050610e+04 5.54715149e+03 16 4.46276664e+03 -4.41592243e+03 -3.44610486e+03 | 4.46276664e+03 -4.41592243e+03 -3.44610486e+03 17 -4.33484157e+03 1.02438504e+04 -1.03732441e+04 | -4.33484157e+03 1.02438504e+04 -1.03732441e+04 18 -4.57166525e+04 -4.41329889e+04 8.27219749e+03 | -4.57166525e+04 -4.41329889e+04 8.27219749e+03 19 4.55887275e+04 3.83050610e+04 5.54715149e+03 | 4.55887275e+04 3.83050610e+04 5.54715149e+03 20 4.46276664e+03 -4.41592243e+03 -3.44610486e+03 | 4.46276664e+03 -4.41592243e+03 -3.44610486e+03 21 -4.33484157e+03 1.02438504e+04 -1.03732441e+04 | -4.33484157e+03 1.02438504e+04 -1.03732441e+04 22 -4.57166525e+04 -4.41329889e+04 8.27219749e+03 | -4.57166525e+04 -4.41329889e+04 8.27219749e+03 23 4.55887275e+04 3.83050610e+04 5.54715149e+03 | 4.55887275e+04 3.83050610e+04 5.54715149e+03 24 4.46276664e+03 -4.41592243e+03 -3.44610486e+03 | 4.46276664e+03 -4.41592243e+03 -3.44610486e+03 25 -4.33484157e+03 1.02438504e+04 -1.03732441e+04 | -4.33484157e+03 1.02438504e+04 -1.03732441e+04 26 -4.57166525e+04 -4.41329889e+04 8.27219749e+03 | -4.57166525e+04 -4.41329889e+04 8.27219749e+03 27 4.55887275e+04 3.83050610e+04 5.54715149e+03 | 4.55887275e+04 3.83050610e+04 5.54715149e+03 28 4.46276664e+03 -4.41592243e+03 -3.44610486e+03 | 4.46276664e+03 -4.41592243e+03 -3.44610486e+03 29 -4.33484157e+03 1.02438504e+04 -1.03732441e+04 | -4.33484157e+03 1.02438504e+04 -1.03732441e+04 30 -4.57166525e+04 -4.41329889e+04 8.27219749e+03 | -4.57166525e+04 -4.41329889e+04 8.27219749e+03 31 4.55887275e+04 3.83050610e+04 5.54715149e+03 | 4.55887275e+04 3.83050610e+04 5.54715149e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ru, PBC = TTF (Configuration in file "config-Ru-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 20695.097951413904 2^p V(r_1,...,r_N) = 20695.09795141392 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.41858782e+03 1.32683168e+04 -1.31544862e+04 | 5.41858782e+03 1.32683168e+04 -1.31544862e+04 1 -5.67965415e+03 -4.07950737e+03 -3.88955108e+03 | -5.67965415e+03 -4.07950737e+03 -3.88955108e+03 2 -6.90871810e+03 5.10657238e+03 5.91292263e+03 | -6.90871810e+03 5.10657238e+03 5.91292263e+03 3 7.16978442e+03 -1.42953818e+04 1.11311147e+04 | 7.16978442e+03 -1.42953818e+04 1.11311147e+04 4 5.41858782e+03 1.32683168e+04 -1.31544862e+04 | 5.41858782e+03 1.32683168e+04 -1.31544862e+04 5 -5.67965415e+03 -4.07950737e+03 -3.88955108e+03 | -5.67965415e+03 -4.07950737e+03 -3.88955108e+03 6 -6.90871810e+03 5.10657238e+03 5.91292263e+03 | -6.90871810e+03 5.10657238e+03 5.91292263e+03 7 7.16978442e+03 -1.42953818e+04 1.11311147e+04 | 7.16978442e+03 -1.42953818e+04 1.11311147e+04 8 5.41858782e+03 1.32683168e+04 -1.31544862e+04 | 5.41858782e+03 1.32683168e+04 -1.31544862e+04 9 -5.67965415e+03 -4.07950737e+03 -3.88955108e+03 | -5.67965415e+03 -4.07950737e+03 -3.88955108e+03 10 -6.90871810e+03 5.10657238e+03 5.91292263e+03 | -6.90871810e+03 5.10657238e+03 5.91292263e+03 11 7.16978442e+03 -1.42953818e+04 1.11311147e+04 | 7.16978442e+03 -1.42953818e+04 1.11311147e+04 12 5.41858782e+03 1.32683168e+04 -1.31544862e+04 | 5.41858782e+03 1.32683168e+04 -1.31544862e+04 13 -5.67965415e+03 -4.07950737e+03 -3.88955108e+03 | -5.67965415e+03 -4.07950737e+03 -3.88955108e+03 14 -6.90871810e+03 5.10657238e+03 5.91292263e+03 | -6.90871810e+03 5.10657238e+03 5.91292263e+03 15 7.16978442e+03 -1.42953818e+04 1.11311147e+04 | 7.16978442e+03 -1.42953818e+04 1.11311147e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ru, PBC = TFT (Configuration in file "config-Ru-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 32893.19000869571 2^p V(r_1,...,r_N) = 32893.19000869563 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.79422616e+04 -1.82905041e+04 -1.78890803e+04 | -2.79422616e+04 -1.82905041e+04 -1.78890803e+04 1 1.34362272e+04 1.74806935e+04 -6.65859784e+03 | 1.34362272e+04 1.74806935e+04 -6.65859784e+03 2 1.42534346e+04 -5.22769697e+03 1.93937859e+04 | 1.42534346e+04 -5.22769697e+03 1.93937859e+04 3 2.52599765e+02 6.03750760e+03 5.15389227e+03 | 2.52599765e+02 6.03750760e+03 5.15389227e+03 4 -2.79422616e+04 -1.82905041e+04 -1.78890803e+04 | -2.79422616e+04 -1.82905041e+04 -1.78890803e+04 5 1.34362272e+04 1.74806935e+04 -6.65859784e+03 | 1.34362272e+04 1.74806935e+04 -6.65859784e+03 6 1.42534346e+04 -5.22769697e+03 1.93937859e+04 | 1.42534346e+04 -5.22769697e+03 1.93937859e+04 7 2.52599765e+02 6.03750760e+03 5.15389227e+03 | 2.52599765e+02 6.03750760e+03 5.15389227e+03 8 -2.79422616e+04 -1.82905041e+04 -1.78890803e+04 | -2.79422616e+04 -1.82905041e+04 -1.78890803e+04 9 1.34362272e+04 1.74806935e+04 -6.65859784e+03 | 1.34362272e+04 1.74806935e+04 -6.65859784e+03 10 1.42534346e+04 -5.22769697e+03 1.93937859e+04 | 1.42534346e+04 -5.22769697e+03 1.93937859e+04 11 2.52599765e+02 6.03750760e+03 5.15389227e+03 | 2.52599765e+02 6.03750760e+03 5.15389227e+03 12 -2.79422616e+04 -1.82905041e+04 -1.78890803e+04 | -2.79422616e+04 -1.82905041e+04 -1.78890803e+04 13 1.34362272e+04 1.74806935e+04 -6.65859784e+03 | 1.34362272e+04 1.74806935e+04 -6.65859784e+03 14 1.42534346e+04 -5.22769697e+03 1.93937859e+04 | 1.42534346e+04 -5.22769697e+03 1.93937859e+04 15 2.52599765e+02 6.03750760e+03 5.15389227e+03 | 2.52599765e+02 6.03750760e+03 5.15389227e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ru, PBC = TFF (Configuration in file "config-Ru-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8282.39003629378 2^p V(r_1,...,r_N) = 8282.390036293786 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.93156426e+03 -5.61632557e+03 -9.80284772e+03 | 5.93156426e+03 -5.61632557e+03 -9.80284772e+03 1 2.23191265e+03 7.81212436e+03 -5.60146200e+03 | 2.23191265e+03 7.81212436e+03 -5.60146200e+03 2 -8.42085280e+03 -4.08244433e+03 1.36263611e+04 | -8.42085280e+03 -4.08244433e+03 1.36263611e+04 3 2.57375890e+02 1.88664553e+03 1.77794860e+03 | 2.57375890e+02 1.88664553e+03 1.77794860e+03 4 5.93156426e+03 -5.61632557e+03 -9.80284772e+03 | 5.93156426e+03 -5.61632557e+03 -9.80284772e+03 5 2.23191265e+03 7.81212436e+03 -5.60146200e+03 | 2.23191265e+03 7.81212436e+03 -5.60146200e+03 6 -8.42085280e+03 -4.08244433e+03 1.36263611e+04 | -8.42085280e+03 -4.08244433e+03 1.36263611e+04 7 2.57375890e+02 1.88664553e+03 1.77794860e+03 | 2.57375890e+02 1.88664553e+03 1.77794860e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ru, PBC = FTT (Configuration in file "config-Ru-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 49864.674868001675 2^p V(r_1,...,r_N) = 49864.67486800147 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.04583810e+04 2.40538487e+04 9.97451296e+03 | -4.04583810e+04 2.40538487e+04 9.97451296e+03 1 3.73630030e+04 -2.63364660e+04 -1.36743720e+03 | 3.73630030e+04 -2.63364660e+04 -1.36743720e+03 2 1.66929866e+04 3.90259197e+03 -1.97797079e+04 | 1.66929866e+04 3.90259197e+03 -1.97797079e+04 3 -1.35976086e+04 -1.61997470e+03 1.11726321e+04 | -1.35976086e+04 -1.61997470e+03 1.11726321e+04 4 -4.04583810e+04 2.40538487e+04 9.97451296e+03 | -4.04583810e+04 2.40538487e+04 9.97451296e+03 5 3.73630030e+04 -2.63364660e+04 -1.36743720e+03 | 3.73630030e+04 -2.63364660e+04 -1.36743720e+03 6 1.66929866e+04 3.90259197e+03 -1.97797079e+04 | 1.66929866e+04 3.90259197e+03 -1.97797079e+04 7 -1.35976086e+04 -1.61997470e+03 1.11726321e+04 | -1.35976086e+04 -1.61997470e+03 1.11726321e+04 8 -4.04583810e+04 2.40538487e+04 9.97451296e+03 | -4.04583810e+04 2.40538487e+04 9.97451296e+03 9 3.73630030e+04 -2.63364660e+04 -1.36743720e+03 | 3.73630030e+04 -2.63364660e+04 -1.36743720e+03 10 1.66929866e+04 3.90259197e+03 -1.97797079e+04 | 1.66929866e+04 3.90259197e+03 -1.97797079e+04 11 -1.35976086e+04 -1.61997470e+03 1.11726321e+04 | -1.35976086e+04 -1.61997470e+03 1.11726321e+04 12 -4.04583810e+04 2.40538487e+04 9.97451296e+03 | -4.04583810e+04 2.40538487e+04 9.97451296e+03 13 3.73630030e+04 -2.63364660e+04 -1.36743720e+03 | 3.73630030e+04 -2.63364660e+04 -1.36743720e+03 14 1.66929866e+04 3.90259197e+03 -1.97797079e+04 | 1.66929866e+04 3.90259197e+03 -1.97797079e+04 15 -1.35976086e+04 -1.61997470e+03 1.11726321e+04 | -1.35976086e+04 -1.61997470e+03 1.11726321e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ru, PBC = FTF (Configuration in file "config-Ru-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19079.634965611538 2^p V(r_1,...,r_N) = 19079.634965611524 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.26181878e+03 1.95717779e+04 -3.11835699e+04 | -5.26181878e+03 1.95717779e+04 -3.11835699e+04 1 5.04617692e+03 5.47607482e+02 -3.38137977e+03 | 5.04617692e+03 5.47607482e+02 -3.38137977e+03 2 2.20707343e+04 1.49839650e+04 1.07655535e+04 | 2.20707343e+04 1.49839650e+04 1.07655535e+04 3 -2.18550924e+04 -3.51033504e+04 2.37993962e+04 | -2.18550924e+04 -3.51033504e+04 2.37993962e+04 4 -5.26181878e+03 1.95717779e+04 -3.11835699e+04 | -5.26181878e+03 1.95717779e+04 -3.11835699e+04 5 5.04617692e+03 5.47607482e+02 -3.38137977e+03 | 5.04617692e+03 5.47607482e+02 -3.38137977e+03 6 2.20707343e+04 1.49839650e+04 1.07655535e+04 | 2.20707343e+04 1.49839650e+04 1.07655535e+04 7 -2.18550924e+04 -3.51033504e+04 2.37993962e+04 | -2.18550924e+04 -3.51033504e+04 2.37993962e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ru, PBC = FFT (Configuration in file "config-Ru-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12090.295644199605 2^p V(r_1,...,r_N) = 12090.2956441996 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.41201451e+04 -9.21183535e+03 -1.87438761e+04 | -1.41201451e+04 -9.21183535e+03 -1.87438761e+04 1 6.40793712e+03 6.99233045e+03 -6.43284498e+03 | 6.40793712e+03 6.99233045e+03 -6.43284498e+03 2 1.17990179e+04 -9.27944021e+03 1.62393748e+04 | 1.17990179e+04 -9.27944021e+03 1.62393748e+04 3 -4.08680989e+03 1.14989451e+04 8.93734621e+03 | -4.08680989e+03 1.14989451e+04 8.93734621e+03 4 -1.41201451e+04 -9.21183535e+03 -1.87438761e+04 | -1.41201451e+04 -9.21183535e+03 -1.87438761e+04 5 6.40793712e+03 6.99233045e+03 -6.43284498e+03 | 6.40793712e+03 6.99233045e+03 -6.43284498e+03 6 1.17990179e+04 -9.27944021e+03 1.62393748e+04 | 1.17990179e+04 -9.27944021e+03 1.62393748e+04 7 -4.08680989e+03 1.14989451e+04 8.93734621e+03 | -4.08680989e+03 1.14989451e+04 8.93734621e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TTT (Configuration in file "config-S-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2172.9584751045163 2^p V(r_1,...,r_N) = 2172.958475104544 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.88212843e+02 -5.75971877e+02 -8.48649747e+02 | -4.88212843e+02 -5.75971877e+02 -8.48649747e+02 1 6.80146707e+02 2.17980906e+02 -6.77398964e+02 | 6.80146707e+02 2.17980906e+02 -6.77398964e+02 2 1.22881453e+03 -1.21891470e+03 6.07762053e+02 | 1.22881453e+03 -1.21891470e+03 6.07762053e+02 3 -1.42074839e+03 1.57690567e+03 9.18286658e+02 | -1.42074839e+03 1.57690567e+03 9.18286658e+02 4 -4.88212843e+02 -5.75971877e+02 -8.48649747e+02 | -4.88212843e+02 -5.75971877e+02 -8.48649747e+02 5 6.80146707e+02 2.17980906e+02 -6.77398964e+02 | 6.80146707e+02 2.17980906e+02 -6.77398964e+02 6 1.22881453e+03 -1.21891470e+03 6.07762053e+02 | 1.22881453e+03 -1.21891470e+03 6.07762053e+02 7 -1.42074839e+03 1.57690567e+03 9.18286658e+02 | -1.42074839e+03 1.57690567e+03 9.18286658e+02 8 -4.88212843e+02 -5.75971877e+02 -8.48649747e+02 | -4.88212843e+02 -5.75971877e+02 -8.48649747e+02 9 6.80146707e+02 2.17980906e+02 -6.77398964e+02 | 6.80146707e+02 2.17980906e+02 -6.77398964e+02 10 1.22881453e+03 -1.21891470e+03 6.07762053e+02 | 1.22881453e+03 -1.21891470e+03 6.07762053e+02 11 -1.42074839e+03 1.57690567e+03 9.18286658e+02 | -1.42074839e+03 1.57690567e+03 9.18286658e+02 12 -4.88212843e+02 -5.75971877e+02 -8.48649747e+02 | -4.88212843e+02 -5.75971877e+02 -8.48649747e+02 13 6.80146707e+02 2.17980906e+02 -6.77398964e+02 | 6.80146707e+02 2.17980906e+02 -6.77398964e+02 14 1.22881453e+03 -1.21891470e+03 6.07762053e+02 | 1.22881453e+03 -1.21891470e+03 6.07762053e+02 15 -1.42074839e+03 1.57690567e+03 9.18286658e+02 | -1.42074839e+03 1.57690567e+03 9.18286658e+02 16 -4.88212843e+02 -5.75971877e+02 -8.48649747e+02 | -4.88212843e+02 -5.75971877e+02 -8.48649747e+02 17 6.80146707e+02 2.17980906e+02 -6.77398964e+02 | 6.80146707e+02 2.17980906e+02 -6.77398964e+02 18 1.22881453e+03 -1.21891470e+03 6.07762053e+02 | 1.22881453e+03 -1.21891470e+03 6.07762053e+02 19 -1.42074839e+03 1.57690567e+03 9.18286658e+02 | -1.42074839e+03 1.57690567e+03 9.18286658e+02 20 -4.88212843e+02 -5.75971877e+02 -8.48649747e+02 | -4.88212843e+02 -5.75971877e+02 -8.48649747e+02 21 6.80146707e+02 2.17980906e+02 -6.77398964e+02 | 6.80146707e+02 2.17980906e+02 -6.77398964e+02 22 1.22881453e+03 -1.21891470e+03 6.07762053e+02 | 1.22881453e+03 -1.21891470e+03 6.07762053e+02 23 -1.42074839e+03 1.57690567e+03 9.18286658e+02 | -1.42074839e+03 1.57690567e+03 9.18286658e+02 24 -4.88212843e+02 -5.75971877e+02 -8.48649747e+02 | -4.88212843e+02 -5.75971877e+02 -8.48649747e+02 25 6.80146707e+02 2.17980906e+02 -6.77398964e+02 | 6.80146707e+02 2.17980906e+02 -6.77398964e+02 26 1.22881453e+03 -1.21891470e+03 6.07762053e+02 | 1.22881453e+03 -1.21891470e+03 6.07762053e+02 27 -1.42074839e+03 1.57690567e+03 9.18286658e+02 | -1.42074839e+03 1.57690567e+03 9.18286658e+02 28 -4.88212843e+02 -5.75971877e+02 -8.48649747e+02 | -4.88212843e+02 -5.75971877e+02 -8.48649747e+02 29 6.80146707e+02 2.17980906e+02 -6.77398964e+02 | 6.80146707e+02 2.17980906e+02 -6.77398964e+02 30 1.22881453e+03 -1.21891470e+03 6.07762053e+02 | 1.22881453e+03 -1.21891470e+03 6.07762053e+02 31 -1.42074839e+03 1.57690567e+03 9.18286658e+02 | -1.42074839e+03 1.57690567e+03 9.18286658e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TTF (Configuration in file "config-S-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.9321686989942295 2^p V(r_1,...,r_N) = -2.932168698993811 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.04110025e+02 2.35136982e+02 -4.67339692e+01 | -2.04110025e+02 2.35136982e+02 -4.67339692e+01 1 1.72850138e+02 -2.52110850e+02 -8.00636634e+01 | 1.72850138e+02 -2.52110850e+02 -8.00636634e+01 2 -1.97024028e+02 -1.15649549e+02 5.08249458e+01 | -1.97024028e+02 -1.15649549e+02 5.08249458e+01 3 2.28283916e+02 1.32623417e+02 7.59726868e+01 | 2.28283916e+02 1.32623417e+02 7.59726868e+01 4 -2.04110025e+02 2.35136982e+02 -4.67339692e+01 | -2.04110025e+02 2.35136982e+02 -4.67339692e+01 5 1.72850138e+02 -2.52110850e+02 -8.00636634e+01 | 1.72850138e+02 -2.52110850e+02 -8.00636634e+01 6 -1.97024028e+02 -1.15649549e+02 5.08249458e+01 | -1.97024028e+02 -1.15649549e+02 5.08249458e+01 7 2.28283916e+02 1.32623417e+02 7.59726868e+01 | 2.28283916e+02 1.32623417e+02 7.59726868e+01 8 -2.04110025e+02 2.35136982e+02 -4.67339692e+01 | -2.04110025e+02 2.35136982e+02 -4.67339692e+01 9 1.72850138e+02 -2.52110850e+02 -8.00636634e+01 | 1.72850138e+02 -2.52110850e+02 -8.00636634e+01 10 -1.97024028e+02 -1.15649549e+02 5.08249458e+01 | -1.97024028e+02 -1.15649549e+02 5.08249458e+01 11 2.28283916e+02 1.32623417e+02 7.59726868e+01 | 2.28283916e+02 1.32623417e+02 7.59726868e+01 12 -2.04110025e+02 2.35136982e+02 -4.67339692e+01 | -2.04110025e+02 2.35136982e+02 -4.67339692e+01 13 1.72850138e+02 -2.52110850e+02 -8.00636634e+01 | 1.72850138e+02 -2.52110850e+02 -8.00636634e+01 14 -1.97024028e+02 -1.15649549e+02 5.08249458e+01 | -1.97024028e+02 -1.15649549e+02 5.08249458e+01 15 2.28283916e+02 1.32623417e+02 7.59726868e+01 | 2.28283916e+02 1.32623417e+02 7.59726868e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TFT (Configuration in file "config-S-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 366.64801868767324 2^p V(r_1,...,r_N) = 366.6480186876754 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.26768607e+02 -3.19139021e+02 -3.08533315e+02 | -2.26768607e+02 -3.19139021e+02 -3.08533315e+02 1 3.14521262e+02 2.29476716e+02 -4.40280310e+02 | 3.14521262e+02 2.29476716e+02 -4.40280310e+02 2 4.77494495e+02 -5.22149945e+02 3.28259064e+02 | 4.77494495e+02 -5.22149945e+02 3.28259064e+02 3 -5.65247150e+02 6.11812250e+02 4.20554561e+02 | -5.65247150e+02 6.11812250e+02 4.20554561e+02 4 -2.26768607e+02 -3.19139021e+02 -3.08533315e+02 | -2.26768607e+02 -3.19139021e+02 -3.08533315e+02 5 3.14521262e+02 2.29476716e+02 -4.40280310e+02 | 3.14521262e+02 2.29476716e+02 -4.40280310e+02 6 4.77494495e+02 -5.22149945e+02 3.28259064e+02 | 4.77494495e+02 -5.22149945e+02 3.28259064e+02 7 -5.65247150e+02 6.11812250e+02 4.20554561e+02 | -5.65247150e+02 6.11812250e+02 4.20554561e+02 8 -2.26768607e+02 -3.19139021e+02 -3.08533315e+02 | -2.26768607e+02 -3.19139021e+02 -3.08533315e+02 9 3.14521262e+02 2.29476716e+02 -4.40280310e+02 | 3.14521262e+02 2.29476716e+02 -4.40280310e+02 10 4.77494495e+02 -5.22149945e+02 3.28259064e+02 | 4.77494495e+02 -5.22149945e+02 3.28259064e+02 11 -5.65247150e+02 6.11812250e+02 4.20554561e+02 | -5.65247150e+02 6.11812250e+02 4.20554561e+02 12 -2.26768607e+02 -3.19139021e+02 -3.08533315e+02 | -2.26768607e+02 -3.19139021e+02 -3.08533315e+02 13 3.14521262e+02 2.29476716e+02 -4.40280310e+02 | 3.14521262e+02 2.29476716e+02 -4.40280310e+02 14 4.77494495e+02 -5.22149945e+02 3.28259064e+02 | 4.77494495e+02 -5.22149945e+02 3.28259064e+02 15 -5.65247150e+02 6.11812250e+02 4.20554561e+02 | -5.65247150e+02 6.11812250e+02 4.20554561e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TFF (Configuration in file "config-S-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 219.30364247384426 2^p V(r_1,...,r_N) = 219.30364247384446 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.60611751e+02 -3.33382240e+02 -3.69633788e+02 | -4.60611751e+02 -3.33382240e+02 -3.69633788e+02 1 4.87260509e+02 4.72164806e+02 -2.00672186e+02 | 4.87260509e+02 4.72164806e+02 -2.00672186e+02 2 3.57766504e+02 -4.26319041e+02 2.20916982e+02 | 3.57766504e+02 -4.26319041e+02 2.20916982e+02 3 -3.84415262e+02 2.87536475e+02 3.49388991e+02 | -3.84415262e+02 2.87536475e+02 3.49388991e+02 4 -4.60611751e+02 -3.33382240e+02 -3.69633788e+02 | -4.60611751e+02 -3.33382240e+02 -3.69633788e+02 5 4.87260509e+02 4.72164806e+02 -2.00672186e+02 | 4.87260509e+02 4.72164806e+02 -2.00672186e+02 6 3.57766504e+02 -4.26319041e+02 2.20916982e+02 | 3.57766504e+02 -4.26319041e+02 2.20916982e+02 7 -3.84415262e+02 2.87536475e+02 3.49388991e+02 | -3.84415262e+02 2.87536475e+02 3.49388991e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FTT (Configuration in file "config-S-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -179.75283817064337 2^p V(r_1,...,r_N) = -179.75283817064252 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.11528541e+02 6.02924181e+01 -1.06761943e+01 | -1.11528541e+02 6.02924181e+01 -1.06761943e+01 1 9.53634878e+01 -2.23624374e+02 1.34003371e+02 | 9.53634878e+01 -2.23624374e+02 1.34003371e+02 2 4.85873943e+01 1.17771086e+02 -1.44029450e+02 | 4.85873943e+01 1.17771086e+02 -1.44029450e+02 3 -3.24223409e+01 4.55608690e+01 2.07022730e+01 | -3.24223409e+01 4.55608690e+01 2.07022730e+01 4 -1.11528541e+02 6.02924181e+01 -1.06761943e+01 | -1.11528541e+02 6.02924181e+01 -1.06761943e+01 5 9.53634878e+01 -2.23624374e+02 1.34003371e+02 | 9.53634878e+01 -2.23624374e+02 1.34003371e+02 6 4.85873943e+01 1.17771086e+02 -1.44029450e+02 | 4.85873943e+01 1.17771086e+02 -1.44029450e+02 7 -3.24223409e+01 4.55608690e+01 2.07022730e+01 | -3.24223409e+01 4.55608690e+01 2.07022730e+01 8 -1.11528541e+02 6.02924181e+01 -1.06761943e+01 | -1.11528541e+02 6.02924181e+01 -1.06761943e+01 9 9.53634878e+01 -2.23624374e+02 1.34003371e+02 | 9.53634878e+01 -2.23624374e+02 1.34003371e+02 10 4.85873943e+01 1.17771086e+02 -1.44029450e+02 | 4.85873943e+01 1.17771086e+02 -1.44029450e+02 11 -3.24223409e+01 4.55608690e+01 2.07022730e+01 | -3.24223409e+01 4.55608690e+01 2.07022730e+01 12 -1.11528541e+02 6.02924181e+01 -1.06761943e+01 | -1.11528541e+02 6.02924181e+01 -1.06761943e+01 13 9.53634878e+01 -2.23624374e+02 1.34003371e+02 | 9.53634878e+01 -2.23624374e+02 1.34003371e+02 14 4.85873943e+01 1.17771086e+02 -1.44029450e+02 | 4.85873943e+01 1.17771086e+02 -1.44029450e+02 15 -3.24223409e+01 4.55608690e+01 2.07022730e+01 | -3.24223409e+01 4.55608690e+01 2.07022730e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FTF (Configuration in file "config-S-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -43.36172070212603 2^p V(r_1,...,r_N) = -43.36172070212597 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.27213232e+01 -4.15482463e+01 -2.34934673e+01 | -1.27213232e+01 -4.15482463e+01 -2.34934673e+01 1 1.11464988e+02 3.43805406e+01 -1.29235621e+02 | 1.11464988e+02 3.43805406e+01 -1.29235621e+02 2 3.07410257e+01 -3.08080164e+01 -3.18130208e+00 | 3.07410257e+01 -3.08080164e+01 -3.18130208e+00 3 -1.29484690e+02 3.79757221e+01 1.55910390e+02 | -1.29484690e+02 3.79757221e+01 1.55910390e+02 4 -1.27213232e+01 -4.15482463e+01 -2.34934673e+01 | -1.27213232e+01 -4.15482463e+01 -2.34934673e+01 5 1.11464988e+02 3.43805406e+01 -1.29235621e+02 | 1.11464988e+02 3.43805406e+01 -1.29235621e+02 6 3.07410257e+01 -3.08080164e+01 -3.18130208e+00 | 3.07410257e+01 -3.08080164e+01 -3.18130208e+00 7 -1.29484690e+02 3.79757221e+01 1.55910390e+02 | -1.29484690e+02 3.79757221e+01 1.55910390e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FFT (Configuration in file "config-S-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -92.52163319175166 2^p V(r_1,...,r_N) = -92.52163319175172 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.91389258e+00 3.34851456e+00 1.60238414e+01 | -4.91389258e+00 3.34851456e+00 1.60238414e+01 1 2.88091764e+00 1.06114507e+01 9.63524163e+00 | 2.88091764e+00 1.06114507e+01 9.63524163e+00 2 5.40112852e+00 -1.07569623e+01 -1.63721670e+01 | 5.40112852e+00 -1.07569623e+01 -1.63721670e+01 3 -3.36815358e+00 -3.20300294e+00 -9.28691603e+00 | -3.36815358e+00 -3.20300294e+00 -9.28691603e+00 4 -4.91389258e+00 3.34851456e+00 1.60238414e+01 | -4.91389258e+00 3.34851456e+00 1.60238414e+01 5 2.88091764e+00 1.06114507e+01 9.63524163e+00 | 2.88091764e+00 1.06114507e+01 9.63524163e+00 6 5.40112852e+00 -1.07569623e+01 -1.63721670e+01 | 5.40112852e+00 -1.07569623e+01 -1.63721670e+01 7 -3.36815358e+00 -3.20300294e+00 -9.28691603e+00 | -3.36815358e+00 -3.20300294e+00 -9.28691603e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sb, PBC = TTT (Configuration in file "config-Sb-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 34029.8455164389 2^p V(r_1,...,r_N) = 34029.84551643869 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.10844131e+03 3.47947256e+03 -2.12035210e+03 | -1.10844131e+03 3.47947256e+03 -2.12035210e+03 1 4.22858382e+03 -7.07388680e+03 -8.92641598e+03 | 4.22858382e+03 -7.07388680e+03 -8.92641598e+03 2 4.73118746e+03 1.05225420e+04 7.13225538e+03 | 4.73118746e+03 1.05225420e+04 7.13225538e+03 3 -7.85132996e+03 -6.92812779e+03 3.91451270e+03 | -7.85132996e+03 -6.92812779e+03 3.91451270e+03 4 -1.10844131e+03 3.47947256e+03 -2.12035210e+03 | -1.10844131e+03 3.47947256e+03 -2.12035210e+03 5 4.22858382e+03 -7.07388680e+03 -8.92641598e+03 | 4.22858382e+03 -7.07388680e+03 -8.92641598e+03 6 4.73118746e+03 1.05225420e+04 7.13225538e+03 | 4.73118746e+03 1.05225420e+04 7.13225538e+03 7 -7.85132996e+03 -6.92812779e+03 3.91451270e+03 | -7.85132996e+03 -6.92812779e+03 3.91451270e+03 8 -1.10844131e+03 3.47947256e+03 -2.12035210e+03 | -1.10844131e+03 3.47947256e+03 -2.12035210e+03 9 4.22858382e+03 -7.07388680e+03 -8.92641598e+03 | 4.22858382e+03 -7.07388680e+03 -8.92641598e+03 10 4.73118746e+03 1.05225420e+04 7.13225538e+03 | 4.73118746e+03 1.05225420e+04 7.13225538e+03 11 -7.85132996e+03 -6.92812779e+03 3.91451270e+03 | -7.85132996e+03 -6.92812779e+03 3.91451270e+03 12 -1.10844131e+03 3.47947256e+03 -2.12035210e+03 | -1.10844131e+03 3.47947256e+03 -2.12035210e+03 13 4.22858382e+03 -7.07388680e+03 -8.92641598e+03 | 4.22858382e+03 -7.07388680e+03 -8.92641598e+03 14 4.73118746e+03 1.05225420e+04 7.13225538e+03 | 4.73118746e+03 1.05225420e+04 7.13225538e+03 15 -7.85132996e+03 -6.92812779e+03 3.91451270e+03 | -7.85132996e+03 -6.92812779e+03 3.91451270e+03 16 -1.10844131e+03 3.47947256e+03 -2.12035210e+03 | -1.10844131e+03 3.47947256e+03 -2.12035210e+03 17 4.22858382e+03 -7.07388680e+03 -8.92641598e+03 | 4.22858382e+03 -7.07388680e+03 -8.92641598e+03 18 4.73118746e+03 1.05225420e+04 7.13225538e+03 | 4.73118746e+03 1.05225420e+04 7.13225538e+03 19 -7.85132996e+03 -6.92812779e+03 3.91451270e+03 | -7.85132996e+03 -6.92812779e+03 3.91451270e+03 20 -1.10844131e+03 3.47947256e+03 -2.12035210e+03 | -1.10844131e+03 3.47947256e+03 -2.12035210e+03 21 4.22858382e+03 -7.07388680e+03 -8.92641598e+03 | 4.22858382e+03 -7.07388680e+03 -8.92641598e+03 22 4.73118746e+03 1.05225420e+04 7.13225538e+03 | 4.73118746e+03 1.05225420e+04 7.13225538e+03 23 -7.85132996e+03 -6.92812779e+03 3.91451270e+03 | -7.85132996e+03 -6.92812779e+03 3.91451270e+03 24 -1.10844131e+03 3.47947256e+03 -2.12035210e+03 | -1.10844131e+03 3.47947256e+03 -2.12035210e+03 25 4.22858382e+03 -7.07388680e+03 -8.92641598e+03 | 4.22858382e+03 -7.07388680e+03 -8.92641598e+03 26 4.73118746e+03 1.05225420e+04 7.13225538e+03 | 4.73118746e+03 1.05225420e+04 7.13225538e+03 27 -7.85132996e+03 -6.92812779e+03 3.91451270e+03 | -7.85132996e+03 -6.92812779e+03 3.91451270e+03 28 -1.10844131e+03 3.47947256e+03 -2.12035210e+03 | -1.10844131e+03 3.47947256e+03 -2.12035210e+03 29 4.22858382e+03 -7.07388680e+03 -8.92641598e+03 | 4.22858382e+03 -7.07388680e+03 -8.92641598e+03 30 4.73118746e+03 1.05225420e+04 7.13225538e+03 | 4.73118746e+03 1.05225420e+04 7.13225538e+03 31 -7.85132996e+03 -6.92812779e+03 3.91451270e+03 | -7.85132996e+03 -6.92812779e+03 3.91451270e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sb, PBC = TTF (Configuration in file "config-Sb-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13244.845925077247 2^p V(r_1,...,r_N) = 13244.84592507735 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.26407202e+03 8.77024968e+02 -4.67188491e+03 | -2.26407202e+03 8.77024968e+02 -4.67188491e+03 1 3.60567461e+03 6.67462563e+03 -8.96402113e+03 | 3.60567461e+03 6.67462563e+03 -8.96402113e+03 2 1.08873525e+03 -4.92422927e+03 7.90570590e+03 | 1.08873525e+03 -4.92422927e+03 7.90570590e+03 3 -2.43033784e+03 -2.62742132e+03 5.73020014e+03 | -2.43033784e+03 -2.62742132e+03 5.73020014e+03 4 -2.26407202e+03 8.77024968e+02 -4.67188491e+03 | -2.26407202e+03 8.77024968e+02 -4.67188491e+03 5 3.60567461e+03 6.67462563e+03 -8.96402113e+03 | 3.60567461e+03 6.67462563e+03 -8.96402113e+03 6 1.08873525e+03 -4.92422927e+03 7.90570590e+03 | 1.08873525e+03 -4.92422927e+03 7.90570590e+03 7 -2.43033784e+03 -2.62742132e+03 5.73020014e+03 | -2.43033784e+03 -2.62742132e+03 5.73020014e+03 8 -2.26407202e+03 8.77024968e+02 -4.67188491e+03 | -2.26407202e+03 8.77024968e+02 -4.67188491e+03 9 3.60567461e+03 6.67462563e+03 -8.96402113e+03 | 3.60567461e+03 6.67462563e+03 -8.96402113e+03 10 1.08873525e+03 -4.92422927e+03 7.90570590e+03 | 1.08873525e+03 -4.92422927e+03 7.90570590e+03 11 -2.43033784e+03 -2.62742132e+03 5.73020014e+03 | -2.43033784e+03 -2.62742132e+03 5.73020014e+03 12 -2.26407202e+03 8.77024968e+02 -4.67188491e+03 | -2.26407202e+03 8.77024968e+02 -4.67188491e+03 13 3.60567461e+03 6.67462563e+03 -8.96402113e+03 | 3.60567461e+03 6.67462563e+03 -8.96402113e+03 14 1.08873525e+03 -4.92422927e+03 7.90570590e+03 | 1.08873525e+03 -4.92422927e+03 7.90570590e+03 15 -2.43033784e+03 -2.62742132e+03 5.73020014e+03 | -2.43033784e+03 -2.62742132e+03 5.73020014e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sb, PBC = TFT (Configuration in file "config-Sb-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 28521.444623245025 2^p V(r_1,...,r_N) = 28521.44462324487 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.26764460e+03 -1.30504513e+04 6.20211109e+03 | -8.26764460e+03 -1.30504513e+04 6.20211109e+03 1 8.99362962e+03 1.32376578e+04 -7.26703010e+03 | 8.99362962e+03 1.32376578e+04 -7.26703010e+03 2 1.21146184e+04 -1.81852464e+04 4.90573175e+03 | 1.21146184e+04 -1.81852464e+04 4.90573175e+03 3 -1.28406034e+04 1.79980399e+04 -3.84081274e+03 | -1.28406034e+04 1.79980399e+04 -3.84081274e+03 4 -8.26764460e+03 -1.30504513e+04 6.20211109e+03 | -8.26764460e+03 -1.30504513e+04 6.20211109e+03 5 8.99362962e+03 1.32376578e+04 -7.26703010e+03 | 8.99362962e+03 1.32376578e+04 -7.26703010e+03 6 1.21146184e+04 -1.81852464e+04 4.90573175e+03 | 1.21146184e+04 -1.81852464e+04 4.90573175e+03 7 -1.28406034e+04 1.79980399e+04 -3.84081274e+03 | -1.28406034e+04 1.79980399e+04 -3.84081274e+03 8 -8.26764460e+03 -1.30504513e+04 6.20211109e+03 | -8.26764460e+03 -1.30504513e+04 6.20211109e+03 9 8.99362962e+03 1.32376578e+04 -7.26703010e+03 | 8.99362962e+03 1.32376578e+04 -7.26703010e+03 10 1.21146184e+04 -1.81852464e+04 4.90573175e+03 | 1.21146184e+04 -1.81852464e+04 4.90573175e+03 11 -1.28406034e+04 1.79980399e+04 -3.84081274e+03 | -1.28406034e+04 1.79980399e+04 -3.84081274e+03 12 -8.26764460e+03 -1.30504513e+04 6.20211109e+03 | -8.26764460e+03 -1.30504513e+04 6.20211109e+03 13 8.99362962e+03 1.32376578e+04 -7.26703010e+03 | 8.99362962e+03 1.32376578e+04 -7.26703010e+03 14 1.21146184e+04 -1.81852464e+04 4.90573175e+03 | 1.21146184e+04 -1.81852464e+04 4.90573175e+03 15 -1.28406034e+04 1.79980399e+04 -3.84081274e+03 | -1.28406034e+04 1.79980399e+04 -3.84081274e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sb, PBC = TFF (Configuration in file "config-Sb-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1485.6761164094687 2^p V(r_1,...,r_N) = 1485.6761164094692 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.61051191e+02 -1.13353328e+03 -6.48465147e+02 | 6.61051191e+02 -1.13353328e+03 -6.48465147e+02 1 -4.75031058e+02 1.06998013e+03 -4.44675056e+02 | -4.75031058e+02 1.06998013e+03 -4.44675056e+02 2 -1.48819599e+03 -2.07632661e+03 6.20280155e+02 | -1.48819599e+03 -2.07632661e+03 6.20280155e+02 3 1.30217586e+03 2.13987976e+03 4.72860048e+02 | 1.30217586e+03 2.13987976e+03 4.72860048e+02 4 6.61051191e+02 -1.13353328e+03 -6.48465147e+02 | 6.61051191e+02 -1.13353328e+03 -6.48465147e+02 5 -4.75031058e+02 1.06998013e+03 -4.44675056e+02 | -4.75031058e+02 1.06998013e+03 -4.44675056e+02 6 -1.48819599e+03 -2.07632661e+03 6.20280155e+02 | -1.48819599e+03 -2.07632661e+03 6.20280155e+02 7 1.30217586e+03 2.13987976e+03 4.72860048e+02 | 1.30217586e+03 2.13987976e+03 4.72860048e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sb, PBC = FTT (Configuration in file "config-Sb-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8773.159066466711 2^p V(r_1,...,r_N) = 8773.159066466756 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.54134645e+03 -6.63206546e+02 -2.21068940e+03 | -1.54134645e+03 -6.63206546e+02 -2.21068940e+03 1 2.33643947e+03 3.21839635e+03 -4.02706080e+03 | 2.33643947e+03 3.21839635e+03 -4.02706080e+03 2 3.63125370e+03 -5.15430250e+03 4.01802028e+03 | 3.63125370e+03 -5.15430250e+03 4.01802028e+03 3 -4.42634672e+03 2.59911270e+03 2.21972992e+03 | -4.42634672e+03 2.59911270e+03 2.21972992e+03 4 -1.54134645e+03 -6.63206546e+02 -2.21068940e+03 | -1.54134645e+03 -6.63206546e+02 -2.21068940e+03 5 2.33643947e+03 3.21839635e+03 -4.02706080e+03 | 2.33643947e+03 3.21839635e+03 -4.02706080e+03 6 3.63125370e+03 -5.15430250e+03 4.01802028e+03 | 3.63125370e+03 -5.15430250e+03 4.01802028e+03 7 -4.42634672e+03 2.59911270e+03 2.21972992e+03 | -4.42634672e+03 2.59911270e+03 2.21972992e+03 8 -1.54134645e+03 -6.63206546e+02 -2.21068940e+03 | -1.54134645e+03 -6.63206546e+02 -2.21068940e+03 9 2.33643947e+03 3.21839635e+03 -4.02706080e+03 | 2.33643947e+03 3.21839635e+03 -4.02706080e+03 10 3.63125370e+03 -5.15430250e+03 4.01802028e+03 | 3.63125370e+03 -5.15430250e+03 4.01802028e+03 11 -4.42634672e+03 2.59911270e+03 2.21972992e+03 | -4.42634672e+03 2.59911270e+03 2.21972992e+03 12 -1.54134645e+03 -6.63206546e+02 -2.21068940e+03 | -1.54134645e+03 -6.63206546e+02 -2.21068940e+03 13 2.33643947e+03 3.21839635e+03 -4.02706080e+03 | 2.33643947e+03 3.21839635e+03 -4.02706080e+03 14 3.63125370e+03 -5.15430250e+03 4.01802028e+03 | 3.63125370e+03 -5.15430250e+03 4.01802028e+03 15 -4.42634672e+03 2.59911270e+03 2.21972992e+03 | -4.42634672e+03 2.59911270e+03 2.21972992e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sb, PBC = FTF (Configuration in file "config-Sb-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2760.8976331017193 2^p V(r_1,...,r_N) = 2760.8976331017184 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.56009778e+03 3.75790612e+03 -4.49863020e+03 | -1.56009778e+03 3.75790612e+03 -4.49863020e+03 1 1.60888680e+03 -6.91463218e+02 -6.47974277e+02 | 1.60888680e+03 -6.91463218e+02 -6.47974277e+02 2 1.59327212e+03 -7.61995530e+02 1.00797598e+03 | 1.59327212e+03 -7.61995530e+02 1.00797598e+03 3 -1.64206115e+03 -2.30444737e+03 4.13862849e+03 | -1.64206115e+03 -2.30444737e+03 4.13862849e+03 4 -1.56009778e+03 3.75790612e+03 -4.49863020e+03 | -1.56009778e+03 3.75790612e+03 -4.49863020e+03 5 1.60888680e+03 -6.91463218e+02 -6.47974277e+02 | 1.60888680e+03 -6.91463218e+02 -6.47974277e+02 6 1.59327212e+03 -7.61995530e+02 1.00797598e+03 | 1.59327212e+03 -7.61995530e+02 1.00797598e+03 7 -1.64206115e+03 -2.30444737e+03 4.13862849e+03 | -1.64206115e+03 -2.30444737e+03 4.13862849e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sb, PBC = FFT (Configuration in file "config-Sb-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9821.798598225027 2^p V(r_1,...,r_N) = 9821.79859822503 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.66783619e+03 -3.76475363e+03 -3.24100170e+03 | -3.66783619e+03 -3.76475363e+03 -3.24100170e+03 1 2.92341311e+03 1.68466299e+04 2.03540159e+04 | 2.92341311e+03 1.68466299e+04 2.03540159e+04 2 2.74000205e+03 -1.73755028e+04 -1.83045982e+04 | 2.74000205e+03 -1.73755028e+04 -1.83045982e+04 3 -1.99557896e+03 4.29362645e+03 1.19158408e+03 | -1.99557896e+03 4.29362645e+03 1.19158408e+03 4 -3.66783619e+03 -3.76475363e+03 -3.24100170e+03 | -3.66783619e+03 -3.76475363e+03 -3.24100170e+03 5 2.92341311e+03 1.68466299e+04 2.03540159e+04 | 2.92341311e+03 1.68466299e+04 2.03540159e+04 6 2.74000205e+03 -1.73755028e+04 -1.83045982e+04 | 2.74000205e+03 -1.73755028e+04 -1.83045982e+04 7 -1.99557896e+03 4.29362645e+03 1.19158408e+03 | -1.99557896e+03 4.29362645e+03 1.19158408e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sc, PBC = TTT (Configuration in file "config-Sc-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 314965.00495802955 2^p V(r_1,...,r_N) = 314965.00495803077 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.66127179e+04 -6.21504141e+04 -5.41700357e+04 | -1.66127179e+04 -6.21504141e+04 -5.41700357e+04 1 -2.71159023e+03 3.90551443e+04 1.18770290e+04 | -2.71159023e+03 3.90551443e+04 1.18770290e+04 2 6.36181910e+04 -7.79336309e+04 7.84743343e+03 | 6.36181910e+04 -7.79336309e+04 7.84743343e+03 3 -4.42938829e+04 1.01028901e+05 3.44455732e+04 | -4.42938829e+04 1.01028901e+05 3.44455732e+04 4 -1.66127179e+04 -6.21504141e+04 -5.41700357e+04 | -1.66127179e+04 -6.21504141e+04 -5.41700357e+04 5 -2.71159023e+03 3.90551443e+04 1.18770290e+04 | -2.71159023e+03 3.90551443e+04 1.18770290e+04 6 6.36181910e+04 -7.79336309e+04 7.84743343e+03 | 6.36181910e+04 -7.79336309e+04 7.84743343e+03 7 -4.42938829e+04 1.01028901e+05 3.44455732e+04 | -4.42938829e+04 1.01028901e+05 3.44455732e+04 8 -1.66127179e+04 -6.21504141e+04 -5.41700357e+04 | -1.66127179e+04 -6.21504141e+04 -5.41700357e+04 9 -2.71159023e+03 3.90551443e+04 1.18770290e+04 | -2.71159023e+03 3.90551443e+04 1.18770290e+04 10 6.36181910e+04 -7.79336309e+04 7.84743343e+03 | 6.36181910e+04 -7.79336309e+04 7.84743343e+03 11 -4.42938829e+04 1.01028901e+05 3.44455732e+04 | -4.42938829e+04 1.01028901e+05 3.44455732e+04 12 -1.66127179e+04 -6.21504141e+04 -5.41700357e+04 | -1.66127179e+04 -6.21504141e+04 -5.41700357e+04 13 -2.71159023e+03 3.90551443e+04 1.18770290e+04 | -2.71159023e+03 3.90551443e+04 1.18770290e+04 14 6.36181910e+04 -7.79336309e+04 7.84743343e+03 | 6.36181910e+04 -7.79336309e+04 7.84743343e+03 15 -4.42938829e+04 1.01028901e+05 3.44455732e+04 | -4.42938829e+04 1.01028901e+05 3.44455732e+04 16 -1.66127179e+04 -6.21504141e+04 -5.41700357e+04 | -1.66127179e+04 -6.21504141e+04 -5.41700357e+04 17 -2.71159023e+03 3.90551443e+04 1.18770290e+04 | -2.71159023e+03 3.90551443e+04 1.18770290e+04 18 6.36181910e+04 -7.79336309e+04 7.84743343e+03 | 6.36181910e+04 -7.79336309e+04 7.84743343e+03 19 -4.42938829e+04 1.01028901e+05 3.44455732e+04 | -4.42938829e+04 1.01028901e+05 3.44455732e+04 20 -1.66127179e+04 -6.21504141e+04 -5.41700357e+04 | -1.66127179e+04 -6.21504141e+04 -5.41700357e+04 21 -2.71159023e+03 3.90551443e+04 1.18770290e+04 | -2.71159023e+03 3.90551443e+04 1.18770290e+04 22 6.36181910e+04 -7.79336309e+04 7.84743343e+03 | 6.36181910e+04 -7.79336309e+04 7.84743343e+03 23 -4.42938829e+04 1.01028901e+05 3.44455732e+04 | -4.42938829e+04 1.01028901e+05 3.44455732e+04 24 -1.66127179e+04 -6.21504141e+04 -5.41700357e+04 | -1.66127179e+04 -6.21504141e+04 -5.41700357e+04 25 -2.71159023e+03 3.90551443e+04 1.18770290e+04 | -2.71159023e+03 3.90551443e+04 1.18770290e+04 26 6.36181910e+04 -7.79336309e+04 7.84743343e+03 | 6.36181910e+04 -7.79336309e+04 7.84743343e+03 27 -4.42938829e+04 1.01028901e+05 3.44455732e+04 | -4.42938829e+04 1.01028901e+05 3.44455732e+04 28 -1.66127179e+04 -6.21504141e+04 -5.41700357e+04 | -1.66127179e+04 -6.21504141e+04 -5.41700357e+04 29 -2.71159023e+03 3.90551443e+04 1.18770290e+04 | -2.71159023e+03 3.90551443e+04 1.18770290e+04 30 6.36181910e+04 -7.79336309e+04 7.84743343e+03 | 6.36181910e+04 -7.79336309e+04 7.84743343e+03 31 -4.42938829e+04 1.01028901e+05 3.44455732e+04 | -4.42938829e+04 1.01028901e+05 3.44455732e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sc, PBC = TTF (Configuration in file "config-Sc-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 97344.87379107489 2^p V(r_1,...,r_N) = 97344.87379107463 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.93383922e+04 2.82869162e+04 -5.41607494e+04 | 2.93383922e+04 2.82869162e+04 -5.41607494e+04 1 -1.17632841e+04 -6.97818653e+03 -1.61977333e+04 | -1.17632841e+04 -6.97818653e+03 -1.61977333e+04 2 -5.12583612e+04 2.26098307e+04 4.77562596e+04 | -5.12583612e+04 2.26098307e+04 4.77562596e+04 3 3.36832532e+04 -4.39185604e+04 2.26022231e+04 | 3.36832532e+04 -4.39185604e+04 2.26022231e+04 4 2.93383922e+04 2.82869162e+04 -5.41607494e+04 | 2.93383922e+04 2.82869162e+04 -5.41607494e+04 5 -1.17632841e+04 -6.97818653e+03 -1.61977333e+04 | -1.17632841e+04 -6.97818653e+03 -1.61977333e+04 6 -5.12583612e+04 2.26098307e+04 4.77562596e+04 | -5.12583612e+04 2.26098307e+04 4.77562596e+04 7 3.36832532e+04 -4.39185604e+04 2.26022231e+04 | 3.36832532e+04 -4.39185604e+04 2.26022231e+04 8 2.93383922e+04 2.82869162e+04 -5.41607494e+04 | 2.93383922e+04 2.82869162e+04 -5.41607494e+04 9 -1.17632841e+04 -6.97818653e+03 -1.61977333e+04 | -1.17632841e+04 -6.97818653e+03 -1.61977333e+04 10 -5.12583612e+04 2.26098307e+04 4.77562596e+04 | -5.12583612e+04 2.26098307e+04 4.77562596e+04 11 3.36832532e+04 -4.39185604e+04 2.26022231e+04 | 3.36832532e+04 -4.39185604e+04 2.26022231e+04 12 2.93383922e+04 2.82869162e+04 -5.41607494e+04 | 2.93383922e+04 2.82869162e+04 -5.41607494e+04 13 -1.17632841e+04 -6.97818653e+03 -1.61977333e+04 | -1.17632841e+04 -6.97818653e+03 -1.61977333e+04 14 -5.12583612e+04 2.26098307e+04 4.77562596e+04 | -5.12583612e+04 2.26098307e+04 4.77562596e+04 15 3.36832532e+04 -4.39185604e+04 2.26022231e+04 | 3.36832532e+04 -4.39185604e+04 2.26022231e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sc, PBC = TFT (Configuration in file "config-Sc-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 118499.08641061184 2^p V(r_1,...,r_N) = 118499.08641061142 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.10567095e+04 -1.65521912e+04 -1.45948562e+03 | -1.10567095e+04 -1.65521912e+04 -1.45948562e+03 1 4.38342195e+04 6.43745779e+04 -8.00476511e+04 | 4.38342195e+04 6.43745779e+04 -8.00476511e+04 2 2.92434849e+04 -8.26218753e+04 3.99303099e+04 | 2.92434849e+04 -8.26218753e+04 3.99303099e+04 3 -6.20209949e+04 3.47994886e+04 4.15768268e+04 | -6.20209949e+04 3.47994886e+04 4.15768268e+04 4 -1.10567095e+04 -1.65521912e+04 -1.45948562e+03 | -1.10567095e+04 -1.65521912e+04 -1.45948562e+03 5 4.38342195e+04 6.43745779e+04 -8.00476511e+04 | 4.38342195e+04 6.43745779e+04 -8.00476511e+04 6 2.92434849e+04 -8.26218753e+04 3.99303099e+04 | 2.92434849e+04 -8.26218753e+04 3.99303099e+04 7 -6.20209949e+04 3.47994886e+04 4.15768268e+04 | -6.20209949e+04 3.47994886e+04 4.15768268e+04 8 -1.10567095e+04 -1.65521912e+04 -1.45948562e+03 | -1.10567095e+04 -1.65521912e+04 -1.45948562e+03 9 4.38342195e+04 6.43745779e+04 -8.00476511e+04 | 4.38342195e+04 6.43745779e+04 -8.00476511e+04 10 2.92434849e+04 -8.26218753e+04 3.99303099e+04 | 2.92434849e+04 -8.26218753e+04 3.99303099e+04 11 -6.20209949e+04 3.47994886e+04 4.15768268e+04 | -6.20209949e+04 3.47994886e+04 4.15768268e+04 12 -1.10567095e+04 -1.65521912e+04 -1.45948562e+03 | -1.10567095e+04 -1.65521912e+04 -1.45948562e+03 13 4.38342195e+04 6.43745779e+04 -8.00476511e+04 | 4.38342195e+04 6.43745779e+04 -8.00476511e+04 14 2.92434849e+04 -8.26218753e+04 3.99303099e+04 | 2.92434849e+04 -8.26218753e+04 3.99303099e+04 15 -6.20209949e+04 3.47994886e+04 4.15768268e+04 | -6.20209949e+04 3.47994886e+04 4.15768268e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sc, PBC = TFF (Configuration in file "config-Sc-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 27195.990780932247 2^p V(r_1,...,r_N) = 27195.990780932254 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.36678075e+04 -2.89289977e+04 -1.51922223e+04 | -3.36678075e+04 -2.89289977e+04 -1.51922223e+04 1 2.28590146e+04 3.59265274e+04 -1.42282271e+04 | 2.28590146e+04 3.59265274e+04 -1.42282271e+04 2 6.74199220e+03 -1.66920575e+04 2.26251824e+04 | 6.74199220e+03 -1.66920575e+04 2.26251824e+04 3 4.06680070e+03 9.69452769e+03 6.79526703e+03 | 4.06680070e+03 9.69452769e+03 6.79526703e+03 4 -3.36678075e+04 -2.89289977e+04 -1.51922223e+04 | -3.36678075e+04 -2.89289977e+04 -1.51922223e+04 5 2.28590146e+04 3.59265274e+04 -1.42282271e+04 | 2.28590146e+04 3.59265274e+04 -1.42282271e+04 6 6.74199220e+03 -1.66920575e+04 2.26251824e+04 | 6.74199220e+03 -1.66920575e+04 2.26251824e+04 7 4.06680070e+03 9.69452769e+03 6.79526703e+03 | 4.06680070e+03 9.69452769e+03 6.79526703e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sc, PBC = FTT (Configuration in file "config-Sc-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 71675.59346411478 2^p V(r_1,...,r_N) = 71675.59346411438 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.45757654e+04 -1.81735638e+04 1.43945880e+04 | -2.45757654e+04 -1.81735638e+04 1.43945880e+04 1 4.18293835e+04 1.36028446e+04 2.52096093e+04 | 4.18293835e+04 1.36028446e+04 2.52096093e+04 2 1.60433923e+04 -6.42602865e+03 -6.82634272e+03 | 1.60433923e+04 -6.42602865e+03 -6.82634272e+03 3 -3.32970104e+04 1.09967478e+04 -3.27778546e+04 | -3.32970104e+04 1.09967478e+04 -3.27778546e+04 4 -2.45757654e+04 -1.81735638e+04 1.43945880e+04 | -2.45757654e+04 -1.81735638e+04 1.43945880e+04 5 4.18293835e+04 1.36028446e+04 2.52096093e+04 | 4.18293835e+04 1.36028446e+04 2.52096093e+04 6 1.60433923e+04 -6.42602865e+03 -6.82634272e+03 | 1.60433923e+04 -6.42602865e+03 -6.82634272e+03 7 -3.32970104e+04 1.09967478e+04 -3.27778546e+04 | -3.32970104e+04 1.09967478e+04 -3.27778546e+04 8 -2.45757654e+04 -1.81735638e+04 1.43945880e+04 | -2.45757654e+04 -1.81735638e+04 1.43945880e+04 9 4.18293835e+04 1.36028446e+04 2.52096093e+04 | 4.18293835e+04 1.36028446e+04 2.52096093e+04 10 1.60433923e+04 -6.42602865e+03 -6.82634272e+03 | 1.60433923e+04 -6.42602865e+03 -6.82634272e+03 11 -3.32970104e+04 1.09967478e+04 -3.27778546e+04 | -3.32970104e+04 1.09967478e+04 -3.27778546e+04 12 -2.45757654e+04 -1.81735638e+04 1.43945880e+04 | -2.45757654e+04 -1.81735638e+04 1.43945880e+04 13 4.18293835e+04 1.36028446e+04 2.52096093e+04 | 4.18293835e+04 1.36028446e+04 2.52096093e+04 14 1.60433923e+04 -6.42602865e+03 -6.82634272e+03 | 1.60433923e+04 -6.42602865e+03 -6.82634272e+03 15 -3.32970104e+04 1.09967478e+04 -3.27778546e+04 | -3.32970104e+04 1.09967478e+04 -3.27778546e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sc, PBC = FTF (Configuration in file "config-Sc-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 23842.346415223095 2^p V(r_1,...,r_N) = 23842.34641522312 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.54844020e+04 1.71208727e+04 -1.77940982e+04 | -1.54844020e+04 1.71208727e+04 -1.77940982e+04 1 2.86470352e+04 -1.20878656e+04 -2.37452667e+04 | 2.86470352e+04 -1.20878656e+04 -2.37452667e+04 2 5.90471439e+03 4.61643219e+02 4.21848619e+03 | 5.90471439e+03 4.61643219e+02 4.21848619e+03 3 -1.90673476e+04 -5.49465034e+03 3.73208787e+04 | -1.90673476e+04 -5.49465034e+03 3.73208787e+04 4 -1.54844020e+04 1.71208727e+04 -1.77940982e+04 | -1.54844020e+04 1.71208727e+04 -1.77940982e+04 5 2.86470352e+04 -1.20878656e+04 -2.37452667e+04 | 2.86470352e+04 -1.20878656e+04 -2.37452667e+04 6 5.90471439e+03 4.61643219e+02 4.21848619e+03 | 5.90471439e+03 4.61643219e+02 4.21848619e+03 7 -1.90673476e+04 -5.49465034e+03 3.73208787e+04 | -1.90673476e+04 -5.49465034e+03 3.73208787e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sc, PBC = FFT (Configuration in file "config-Sc-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 84582.27564476992 2^p V(r_1,...,r_N) = 84582.27564476995 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.51534175e+04 -4.63713652e+04 -4.03253024e+04 | -1.51534175e+04 -4.63713652e+04 -4.03253024e+04 1 4.34233110e+04 1.55699311e+05 1.40774586e+05 | 4.34233110e+04 1.55699311e+05 1.40774586e+05 2 -7.56318560e+03 -1.57895711e+05 -1.37538418e+05 | -7.56318560e+03 -1.57895711e+05 -1.37538418e+05 3 -2.07067079e+04 4.85677653e+04 3.70891343e+04 | -2.07067079e+04 4.85677653e+04 3.70891343e+04 4 -1.51534175e+04 -4.63713652e+04 -4.03253024e+04 | -1.51534175e+04 -4.63713652e+04 -4.03253024e+04 5 4.34233110e+04 1.55699311e+05 1.40774586e+05 | 4.34233110e+04 1.55699311e+05 1.40774586e+05 6 -7.56318560e+03 -1.57895711e+05 -1.37538418e+05 | -7.56318560e+03 -1.57895711e+05 -1.37538418e+05 7 -2.07067079e+04 4.85677653e+04 3.70891343e+04 | -2.07067079e+04 4.85677653e+04 3.70891343e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TTT (Configuration in file "config-Se-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2483.5711442486554 2^p V(r_1,...,r_N) = 2483.5711442486286 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.19829863e+03 8.72482890e+02 -9.38774099e+01 | 1.19829863e+03 8.72482890e+02 -9.38774099e+01 1 -1.05786824e+03 -1.77220140e+03 -7.03144452e+02 | -1.05786824e+03 -1.77220140e+03 -7.03144452e+02 2 -2.98055240e+02 6.88914381e+02 9.69950513e+02 | -2.98055240e+02 6.88914381e+02 9.69950513e+02 3 1.57624853e+02 2.10804132e+02 -1.72928651e+02 | 1.57624853e+02 2.10804132e+02 -1.72928651e+02 4 1.19829863e+03 8.72482890e+02 -9.38774099e+01 | 1.19829863e+03 8.72482890e+02 -9.38774099e+01 5 -1.05786824e+03 -1.77220140e+03 -7.03144452e+02 | -1.05786824e+03 -1.77220140e+03 -7.03144452e+02 6 -2.98055240e+02 6.88914381e+02 9.69950513e+02 | -2.98055240e+02 6.88914381e+02 9.69950513e+02 7 1.57624853e+02 2.10804132e+02 -1.72928651e+02 | 1.57624853e+02 2.10804132e+02 -1.72928651e+02 8 1.19829863e+03 8.72482890e+02 -9.38774099e+01 | 1.19829863e+03 8.72482890e+02 -9.38774099e+01 9 -1.05786824e+03 -1.77220140e+03 -7.03144452e+02 | -1.05786824e+03 -1.77220140e+03 -7.03144452e+02 10 -2.98055240e+02 6.88914381e+02 9.69950513e+02 | -2.98055240e+02 6.88914381e+02 9.69950513e+02 11 1.57624853e+02 2.10804132e+02 -1.72928651e+02 | 1.57624853e+02 2.10804132e+02 -1.72928651e+02 12 1.19829863e+03 8.72482890e+02 -9.38774099e+01 | 1.19829863e+03 8.72482890e+02 -9.38774099e+01 13 -1.05786824e+03 -1.77220140e+03 -7.03144452e+02 | -1.05786824e+03 -1.77220140e+03 -7.03144452e+02 14 -2.98055240e+02 6.88914381e+02 9.69950513e+02 | -2.98055240e+02 6.88914381e+02 9.69950513e+02 15 1.57624853e+02 2.10804132e+02 -1.72928651e+02 | 1.57624853e+02 2.10804132e+02 -1.72928651e+02 16 1.19829863e+03 8.72482890e+02 -9.38774099e+01 | 1.19829863e+03 8.72482890e+02 -9.38774099e+01 17 -1.05786824e+03 -1.77220140e+03 -7.03144452e+02 | -1.05786824e+03 -1.77220140e+03 -7.03144452e+02 18 -2.98055240e+02 6.88914381e+02 9.69950513e+02 | -2.98055240e+02 6.88914381e+02 9.69950513e+02 19 1.57624853e+02 2.10804132e+02 -1.72928651e+02 | 1.57624853e+02 2.10804132e+02 -1.72928651e+02 20 1.19829863e+03 8.72482890e+02 -9.38774099e+01 | 1.19829863e+03 8.72482890e+02 -9.38774099e+01 21 -1.05786824e+03 -1.77220140e+03 -7.03144452e+02 | -1.05786824e+03 -1.77220140e+03 -7.03144452e+02 22 -2.98055240e+02 6.88914381e+02 9.69950513e+02 | -2.98055240e+02 6.88914381e+02 9.69950513e+02 23 1.57624853e+02 2.10804132e+02 -1.72928651e+02 | 1.57624853e+02 2.10804132e+02 -1.72928651e+02 24 1.19829863e+03 8.72482890e+02 -9.38774099e+01 | 1.19829863e+03 8.72482890e+02 -9.38774099e+01 25 -1.05786824e+03 -1.77220140e+03 -7.03144452e+02 | -1.05786824e+03 -1.77220140e+03 -7.03144452e+02 26 -2.98055240e+02 6.88914381e+02 9.69950513e+02 | -2.98055240e+02 6.88914381e+02 9.69950513e+02 27 1.57624853e+02 2.10804132e+02 -1.72928651e+02 | 1.57624853e+02 2.10804132e+02 -1.72928651e+02 28 1.19829863e+03 8.72482890e+02 -9.38774099e+01 | 1.19829863e+03 8.72482890e+02 -9.38774099e+01 29 -1.05786824e+03 -1.77220140e+03 -7.03144452e+02 | -1.05786824e+03 -1.77220140e+03 -7.03144452e+02 30 -2.98055240e+02 6.88914381e+02 9.69950513e+02 | -2.98055240e+02 6.88914381e+02 9.69950513e+02 31 1.57624853e+02 2.10804132e+02 -1.72928651e+02 | 1.57624853e+02 2.10804132e+02 -1.72928651e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TTF (Configuration in file "config-Se-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3.0383936682126715 2^p V(r_1,...,r_N) = 3.0383936682128363 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.77780408e+01 1.40176457e+02 -1.17432618e+02 | 9.77780408e+01 1.40176457e+02 -1.17432618e+02 1 -2.46622121e+01 -9.94675058e+01 -1.18904021e+02 | -2.46622121e+01 -9.94675058e+01 -1.18904021e+02 2 -5.05610453e+01 -1.14711446e+02 1.21902458e+02 | -5.05610453e+01 -1.14711446e+02 1.21902458e+02 3 -2.25547835e+01 7.40024952e+01 1.14434182e+02 | -2.25547835e+01 7.40024952e+01 1.14434182e+02 4 9.77780408e+01 1.40176457e+02 -1.17432618e+02 | 9.77780408e+01 1.40176457e+02 -1.17432618e+02 5 -2.46622121e+01 -9.94675058e+01 -1.18904021e+02 | -2.46622121e+01 -9.94675058e+01 -1.18904021e+02 6 -5.05610453e+01 -1.14711446e+02 1.21902458e+02 | -5.05610453e+01 -1.14711446e+02 1.21902458e+02 7 -2.25547835e+01 7.40024952e+01 1.14434182e+02 | -2.25547835e+01 7.40024952e+01 1.14434182e+02 8 9.77780408e+01 1.40176457e+02 -1.17432618e+02 | 9.77780408e+01 1.40176457e+02 -1.17432618e+02 9 -2.46622121e+01 -9.94675058e+01 -1.18904021e+02 | -2.46622121e+01 -9.94675058e+01 -1.18904021e+02 10 -5.05610453e+01 -1.14711446e+02 1.21902458e+02 | -5.05610453e+01 -1.14711446e+02 1.21902458e+02 11 -2.25547835e+01 7.40024952e+01 1.14434182e+02 | -2.25547835e+01 7.40024952e+01 1.14434182e+02 12 9.77780408e+01 1.40176457e+02 -1.17432618e+02 | 9.77780408e+01 1.40176457e+02 -1.17432618e+02 13 -2.46622121e+01 -9.94675058e+01 -1.18904021e+02 | -2.46622121e+01 -9.94675058e+01 -1.18904021e+02 14 -5.05610453e+01 -1.14711446e+02 1.21902458e+02 | -5.05610453e+01 -1.14711446e+02 1.21902458e+02 15 -2.25547835e+01 7.40024952e+01 1.14434182e+02 | -2.25547835e+01 7.40024952e+01 1.14434182e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TFT (Configuration in file "config-Se-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1033.4014533771729 2^p V(r_1,...,r_N) = 1033.40145337718 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.35755984e+02 -6.98918188e+02 9.40098375e+02 | 5.35755984e+02 -6.98918188e+02 9.40098375e+02 1 -2.22167936e+02 1.79395046e+02 4.45446525e+02 | -2.22167936e+02 1.79395046e+02 4.45446525e+02 2 -6.50042764e+02 -3.24892507e+02 -6.70720302e+02 | -6.50042764e+02 -3.24892507e+02 -6.70720302e+02 3 3.36454716e+02 8.44415649e+02 -7.14824598e+02 | 3.36454716e+02 8.44415649e+02 -7.14824598e+02 4 5.35755984e+02 -6.98918188e+02 9.40098375e+02 | 5.35755984e+02 -6.98918188e+02 9.40098375e+02 5 -2.22167936e+02 1.79395046e+02 4.45446525e+02 | -2.22167936e+02 1.79395046e+02 4.45446525e+02 6 -6.50042764e+02 -3.24892507e+02 -6.70720302e+02 | -6.50042764e+02 -3.24892507e+02 -6.70720302e+02 7 3.36454716e+02 8.44415649e+02 -7.14824598e+02 | 3.36454716e+02 8.44415649e+02 -7.14824598e+02 8 5.35755984e+02 -6.98918188e+02 9.40098375e+02 | 5.35755984e+02 -6.98918188e+02 9.40098375e+02 9 -2.22167936e+02 1.79395046e+02 4.45446525e+02 | -2.22167936e+02 1.79395046e+02 4.45446525e+02 10 -6.50042764e+02 -3.24892507e+02 -6.70720302e+02 | -6.50042764e+02 -3.24892507e+02 -6.70720302e+02 11 3.36454716e+02 8.44415649e+02 -7.14824598e+02 | 3.36454716e+02 8.44415649e+02 -7.14824598e+02 12 5.35755984e+02 -6.98918188e+02 9.40098375e+02 | 5.35755984e+02 -6.98918188e+02 9.40098375e+02 13 -2.22167936e+02 1.79395046e+02 4.45446525e+02 | -2.22167936e+02 1.79395046e+02 4.45446525e+02 14 -6.50042764e+02 -3.24892507e+02 -6.70720302e+02 | -6.50042764e+02 -3.24892507e+02 -6.70720302e+02 15 3.36454716e+02 8.44415649e+02 -7.14824598e+02 | 3.36454716e+02 8.44415649e+02 -7.14824598e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TFF (Configuration in file "config-Se-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 477.3140863357785 2^p V(r_1,...,r_N) = 477.31408633577814 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.69274220e+02 -8.74648830e+02 -1.81181146e+02 | -5.69274220e+02 -8.74648830e+02 -1.81181146e+02 1 6.26494848e+02 8.22728810e+02 -2.00954851e+02 | 6.26494848e+02 8.22728810e+02 -2.00954851e+02 2 -5.31085858e+02 -6.80170691e+02 1.75227434e+02 | -5.31085858e+02 -6.80170691e+02 1.75227434e+02 3 4.73865230e+02 7.32090711e+02 2.06908563e+02 | 4.73865230e+02 7.32090711e+02 2.06908563e+02 4 -5.69274220e+02 -8.74648830e+02 -1.81181146e+02 | -5.69274220e+02 -8.74648830e+02 -1.81181146e+02 5 6.26494848e+02 8.22728810e+02 -2.00954851e+02 | 6.26494848e+02 8.22728810e+02 -2.00954851e+02 6 -5.31085858e+02 -6.80170691e+02 1.75227434e+02 | -5.31085858e+02 -6.80170691e+02 1.75227434e+02 7 4.73865230e+02 7.32090711e+02 2.06908563e+02 | 4.73865230e+02 7.32090711e+02 2.06908563e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = FTT (Configuration in file "config-Se-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2010.8339958003248 2^p V(r_1,...,r_N) = 2010.8339958003357 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.47540264e+02 -7.16228320e+01 -1.51455017e+02 | -2.47540264e+02 -7.16228320e+01 -1.51455017e+02 1 3.91722863e+02 1.84875635e+03 1.95103741e+03 | 3.91722863e+02 1.84875635e+03 1.95103741e+03 2 8.57249903e+02 -2.49547387e+03 -1.81497282e+03 | 8.57249903e+02 -2.49547387e+03 -1.81497282e+03 3 -1.00143250e+03 7.18340352e+02 1.53904245e+01 | -1.00143250e+03 7.18340352e+02 1.53904245e+01 4 -2.47540264e+02 -7.16228320e+01 -1.51455017e+02 | -2.47540264e+02 -7.16228320e+01 -1.51455017e+02 5 3.91722863e+02 1.84875635e+03 1.95103741e+03 | 3.91722863e+02 1.84875635e+03 1.95103741e+03 6 8.57249903e+02 -2.49547387e+03 -1.81497282e+03 | 8.57249903e+02 -2.49547387e+03 -1.81497282e+03 7 -1.00143250e+03 7.18340352e+02 1.53904245e+01 | -1.00143250e+03 7.18340352e+02 1.53904245e+01 8 -2.47540264e+02 -7.16228320e+01 -1.51455017e+02 | -2.47540264e+02 -7.16228320e+01 -1.51455017e+02 9 3.91722863e+02 1.84875635e+03 1.95103741e+03 | 3.91722863e+02 1.84875635e+03 1.95103741e+03 10 8.57249903e+02 -2.49547387e+03 -1.81497282e+03 | 8.57249903e+02 -2.49547387e+03 -1.81497282e+03 11 -1.00143250e+03 7.18340352e+02 1.53904245e+01 | -1.00143250e+03 7.18340352e+02 1.53904245e+01 12 -2.47540264e+02 -7.16228320e+01 -1.51455017e+02 | -2.47540264e+02 -7.16228320e+01 -1.51455017e+02 13 3.91722863e+02 1.84875635e+03 1.95103741e+03 | 3.91722863e+02 1.84875635e+03 1.95103741e+03 14 8.57249903e+02 -2.49547387e+03 -1.81497282e+03 | 8.57249903e+02 -2.49547387e+03 -1.81497282e+03 15 -1.00143250e+03 7.18340352e+02 1.53904245e+01 | -1.00143250e+03 7.18340352e+02 1.53904245e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = FTF (Configuration in file "config-Se-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 320.8418533217494 2^p V(r_1,...,r_N) = 320.8418533217495 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.03929919e+02 5.14679741e+00 -1.05869123e+02 | -1.03929919e+02 5.14679741e+00 -1.05869123e+02 1 9.33410567e+01 -7.73010022e+02 -8.54163981e+02 | 9.33410567e+01 -7.73010022e+02 -8.54163981e+02 2 2.52380581e+02 9.28179086e+02 8.49751626e+02 | 2.52380581e+02 9.28179086e+02 8.49751626e+02 3 -2.41791720e+02 -1.60315861e+02 1.10281478e+02 | -2.41791720e+02 -1.60315861e+02 1.10281478e+02 4 -1.03929919e+02 5.14679741e+00 -1.05869123e+02 | -1.03929919e+02 5.14679741e+00 -1.05869123e+02 5 9.33410567e+01 -7.73010022e+02 -8.54163981e+02 | 9.33410567e+01 -7.73010022e+02 -8.54163981e+02 6 2.52380581e+02 9.28179086e+02 8.49751626e+02 | 2.52380581e+02 9.28179086e+02 8.49751626e+02 7 -2.41791720e+02 -1.60315861e+02 1.10281478e+02 | -2.41791720e+02 -1.60315861e+02 1.10281478e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = FFT (Configuration in file "config-Se-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 216.73585794830666 2^p V(r_1,...,r_N) = 216.73585794830646 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.60789767e+02 -1.80686350e+02 -2.14128726e+01 | -1.60789767e+02 -1.80686350e+02 -2.14128726e+01 1 3.53766066e+02 3.41889551e+02 6.49473715e+01 | 3.53766066e+02 3.41889551e+02 6.49473715e+01 2 2.35427985e+02 -3.30262062e+02 2.17047115e+02 | 2.35427985e+02 -3.30262062e+02 2.17047115e+02 3 -4.28404284e+02 1.69058861e+02 -2.60581614e+02 | -4.28404284e+02 1.69058861e+02 -2.60581614e+02 4 -1.60789767e+02 -1.80686350e+02 -2.14128726e+01 | -1.60789767e+02 -1.80686350e+02 -2.14128726e+01 5 3.53766066e+02 3.41889551e+02 6.49473715e+01 | 3.53766066e+02 3.41889551e+02 6.49473715e+01 6 2.35427985e+02 -3.30262062e+02 2.17047115e+02 | 2.35427985e+02 -3.30262062e+02 2.17047115e+02 7 -4.28404284e+02 1.69058861e+02 -2.60581614e+02 | -4.28404284e+02 1.69058861e+02 -2.60581614e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sg, PBC = TTT (Configuration in file "config-Sg-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 66702.21879256103 2^p V(r_1,...,r_N) = 66702.21879256143 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.93362908e+03 5.84386470e+02 8.15212584e+03 | -6.93362908e+03 5.84386470e+02 8.15212584e+03 1 -1.73839691e+03 -1.75047366e+04 2.01467029e+04 | -1.73839691e+03 -1.75047366e+04 2.01467029e+04 2 3.79457708e+03 1.63034177e+04 -2.39246977e+04 | 3.79457708e+03 1.63034177e+04 -2.39246977e+04 3 4.87744891e+03 6.16932512e+02 -4.37413097e+03 | 4.87744891e+03 6.16932512e+02 -4.37413097e+03 4 -6.93362908e+03 5.84386470e+02 8.15212584e+03 | -6.93362908e+03 5.84386470e+02 8.15212584e+03 5 -1.73839691e+03 -1.75047366e+04 2.01467029e+04 | -1.73839691e+03 -1.75047366e+04 2.01467029e+04 6 3.79457708e+03 1.63034177e+04 -2.39246977e+04 | 3.79457708e+03 1.63034177e+04 -2.39246977e+04 7 4.87744891e+03 6.16932512e+02 -4.37413097e+03 | 4.87744891e+03 6.16932512e+02 -4.37413097e+03 8 -6.93362908e+03 5.84386470e+02 8.15212584e+03 | -6.93362908e+03 5.84386470e+02 8.15212584e+03 9 -1.73839691e+03 -1.75047366e+04 2.01467029e+04 | -1.73839691e+03 -1.75047366e+04 2.01467029e+04 10 3.79457708e+03 1.63034177e+04 -2.39246977e+04 | 3.79457708e+03 1.63034177e+04 -2.39246977e+04 11 4.87744891e+03 6.16932512e+02 -4.37413097e+03 | 4.87744891e+03 6.16932512e+02 -4.37413097e+03 12 -6.93362908e+03 5.84386470e+02 8.15212584e+03 | -6.93362908e+03 5.84386470e+02 8.15212584e+03 13 -1.73839691e+03 -1.75047366e+04 2.01467029e+04 | -1.73839691e+03 -1.75047366e+04 2.01467029e+04 14 3.79457708e+03 1.63034177e+04 -2.39246977e+04 | 3.79457708e+03 1.63034177e+04 -2.39246977e+04 15 4.87744891e+03 6.16932512e+02 -4.37413097e+03 | 4.87744891e+03 6.16932512e+02 -4.37413097e+03 16 -6.93362908e+03 5.84386470e+02 8.15212584e+03 | -6.93362908e+03 5.84386470e+02 8.15212584e+03 17 -1.73839691e+03 -1.75047366e+04 2.01467029e+04 | -1.73839691e+03 -1.75047366e+04 2.01467029e+04 18 3.79457708e+03 1.63034177e+04 -2.39246977e+04 | 3.79457708e+03 1.63034177e+04 -2.39246977e+04 19 4.87744891e+03 6.16932512e+02 -4.37413097e+03 | 4.87744891e+03 6.16932512e+02 -4.37413097e+03 20 -6.93362908e+03 5.84386470e+02 8.15212584e+03 | -6.93362908e+03 5.84386470e+02 8.15212584e+03 21 -1.73839691e+03 -1.75047366e+04 2.01467029e+04 | -1.73839691e+03 -1.75047366e+04 2.01467029e+04 22 3.79457708e+03 1.63034177e+04 -2.39246977e+04 | 3.79457708e+03 1.63034177e+04 -2.39246977e+04 23 4.87744891e+03 6.16932512e+02 -4.37413097e+03 | 4.87744891e+03 6.16932512e+02 -4.37413097e+03 24 -6.93362908e+03 5.84386470e+02 8.15212584e+03 | -6.93362908e+03 5.84386470e+02 8.15212584e+03 25 -1.73839691e+03 -1.75047366e+04 2.01467029e+04 | -1.73839691e+03 -1.75047366e+04 2.01467029e+04 26 3.79457708e+03 1.63034177e+04 -2.39246977e+04 | 3.79457708e+03 1.63034177e+04 -2.39246977e+04 27 4.87744891e+03 6.16932512e+02 -4.37413097e+03 | 4.87744891e+03 6.16932512e+02 -4.37413097e+03 28 -6.93362908e+03 5.84386470e+02 8.15212584e+03 | -6.93362908e+03 5.84386470e+02 8.15212584e+03 29 -1.73839691e+03 -1.75047366e+04 2.01467029e+04 | -1.73839691e+03 -1.75047366e+04 2.01467029e+04 30 3.79457708e+03 1.63034177e+04 -2.39246977e+04 | 3.79457708e+03 1.63034177e+04 -2.39246977e+04 31 4.87744891e+03 6.16932512e+02 -4.37413097e+03 | 4.87744891e+03 6.16932512e+02 -4.37413097e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sg, PBC = TTF (Configuration in file "config-Sg-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 39402.53729024503 2^p V(r_1,...,r_N) = 39402.53729024507 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.25136805e+04 1.57459215e+04 -8.03895497e+03 | -1.25136805e+04 1.57459215e+04 -8.03895497e+03 1 1.56975526e+04 -4.93557336e+03 -1.55126275e+04 | 1.56975526e+04 -4.93557336e+03 -1.55126275e+04 2 -5.19130176e+03 -1.69407281e+04 1.22365527e+04 | -5.19130176e+03 -1.69407281e+04 1.22365527e+04 3 2.00742975e+03 6.13037992e+03 1.13150297e+04 | 2.00742975e+03 6.13037992e+03 1.13150297e+04 4 -1.25136805e+04 1.57459215e+04 -8.03895497e+03 | -1.25136805e+04 1.57459215e+04 -8.03895497e+03 5 1.56975526e+04 -4.93557336e+03 -1.55126275e+04 | 1.56975526e+04 -4.93557336e+03 -1.55126275e+04 6 -5.19130176e+03 -1.69407281e+04 1.22365527e+04 | -5.19130176e+03 -1.69407281e+04 1.22365527e+04 7 2.00742975e+03 6.13037992e+03 1.13150297e+04 | 2.00742975e+03 6.13037992e+03 1.13150297e+04 8 -1.25136805e+04 1.57459215e+04 -8.03895497e+03 | -1.25136805e+04 1.57459215e+04 -8.03895497e+03 9 1.56975526e+04 -4.93557336e+03 -1.55126275e+04 | 1.56975526e+04 -4.93557336e+03 -1.55126275e+04 10 -5.19130176e+03 -1.69407281e+04 1.22365527e+04 | -5.19130176e+03 -1.69407281e+04 1.22365527e+04 11 2.00742975e+03 6.13037992e+03 1.13150297e+04 | 2.00742975e+03 6.13037992e+03 1.13150297e+04 12 -1.25136805e+04 1.57459215e+04 -8.03895497e+03 | -1.25136805e+04 1.57459215e+04 -8.03895497e+03 13 1.56975526e+04 -4.93557336e+03 -1.55126275e+04 | 1.56975526e+04 -4.93557336e+03 -1.55126275e+04 14 -5.19130176e+03 -1.69407281e+04 1.22365527e+04 | -5.19130176e+03 -1.69407281e+04 1.22365527e+04 15 2.00742975e+03 6.13037992e+03 1.13150297e+04 | 2.00742975e+03 6.13037992e+03 1.13150297e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sg, PBC = TFT (Configuration in file "config-Sg-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 27602.226599708807 2^p V(r_1,...,r_N) = 27602.226599708836 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.55051965e+03 -9.02387305e+03 1.21338763e+04 | 4.55051965e+03 -9.02387305e+03 1.21338763e+04 1 1.95650382e+03 4.69292635e+03 4.06828460e+03 | 1.95650382e+03 4.69292635e+03 4.06828460e+03 2 -8.79745054e+03 -1.18177384e+04 -6.77821219e+03 | -8.79745054e+03 -1.18177384e+04 -6.77821219e+03 3 2.29042707e+03 1.61486851e+04 -9.42394866e+03 | 2.29042707e+03 1.61486851e+04 -9.42394866e+03 4 4.55051965e+03 -9.02387305e+03 1.21338763e+04 | 4.55051965e+03 -9.02387305e+03 1.21338763e+04 5 1.95650382e+03 4.69292635e+03 4.06828460e+03 | 1.95650382e+03 4.69292635e+03 4.06828460e+03 6 -8.79745054e+03 -1.18177384e+04 -6.77821219e+03 | -8.79745054e+03 -1.18177384e+04 -6.77821219e+03 7 2.29042707e+03 1.61486851e+04 -9.42394866e+03 | 2.29042707e+03 1.61486851e+04 -9.42394866e+03 8 4.55051965e+03 -9.02387305e+03 1.21338763e+04 | 4.55051965e+03 -9.02387305e+03 1.21338763e+04 9 1.95650382e+03 4.69292635e+03 4.06828460e+03 | 1.95650382e+03 4.69292635e+03 4.06828460e+03 10 -8.79745054e+03 -1.18177384e+04 -6.77821219e+03 | -8.79745054e+03 -1.18177384e+04 -6.77821219e+03 11 2.29042707e+03 1.61486851e+04 -9.42394866e+03 | 2.29042707e+03 1.61486851e+04 -9.42394866e+03 12 4.55051965e+03 -9.02387305e+03 1.21338763e+04 | 4.55051965e+03 -9.02387305e+03 1.21338763e+04 13 1.95650382e+03 4.69292635e+03 4.06828460e+03 | 1.95650382e+03 4.69292635e+03 4.06828460e+03 14 -8.79745054e+03 -1.18177384e+04 -6.77821219e+03 | -8.79745054e+03 -1.18177384e+04 -6.77821219e+03 15 2.29042707e+03 1.61486851e+04 -9.42394866e+03 | 2.29042707e+03 1.61486851e+04 -9.42394866e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sg, PBC = TFF (Configuration in file "config-Sg-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16143.215743743967 2^p V(r_1,...,r_N) = 16143.21574374397 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.82350316e+03 -1.10333219e+04 -9.59058990e+03 | 6.82350316e+03 -1.10333219e+04 -9.59058990e+03 1 9.51712727e+03 1.00331863e+04 -2.02578018e+04 | 9.51712727e+03 1.00331863e+04 -2.02578018e+04 2 -2.07487252e+03 -9.14093006e+03 1.19677815e+04 | -2.07487252e+03 -9.14093006e+03 1.19677815e+04 3 -1.42657579e+04 1.01410657e+04 1.78806101e+04 | -1.42657579e+04 1.01410657e+04 1.78806101e+04 4 6.82350316e+03 -1.10333219e+04 -9.59058990e+03 | 6.82350316e+03 -1.10333219e+04 -9.59058990e+03 5 9.51712727e+03 1.00331863e+04 -2.02578018e+04 | 9.51712727e+03 1.00331863e+04 -2.02578018e+04 6 -2.07487252e+03 -9.14093006e+03 1.19677815e+04 | -2.07487252e+03 -9.14093006e+03 1.19677815e+04 7 -1.42657579e+04 1.01410657e+04 1.78806101e+04 | -1.42657579e+04 1.01410657e+04 1.78806101e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sg, PBC = FTT (Configuration in file "config-Sg-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 71600.54128714679 2^p V(r_1,...,r_N) = 71600.54128714692 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.68134789e+04 5.75258368e+03 2.67397584e+04 | -2.68134789e+04 5.75258368e+03 2.67397584e+04 1 2.00491703e+04 3.63943097e+04 4.54695482e+04 | 2.00491703e+04 3.63943097e+04 4.54695482e+04 2 2.75544827e+04 -3.61124806e+04 -4.58852939e+04 | 2.75544827e+04 -3.61124806e+04 -4.58852939e+04 3 -2.07901740e+04 -6.03441279e+03 -2.63240127e+04 | -2.07901740e+04 -6.03441279e+03 -2.63240127e+04 4 -2.68134789e+04 5.75258368e+03 2.67397584e+04 | -2.68134789e+04 5.75258368e+03 2.67397584e+04 5 2.00491703e+04 3.63943097e+04 4.54695482e+04 | 2.00491703e+04 3.63943097e+04 4.54695482e+04 6 2.75544827e+04 -3.61124806e+04 -4.58852939e+04 | 2.75544827e+04 -3.61124806e+04 -4.58852939e+04 7 -2.07901740e+04 -6.03441279e+03 -2.63240127e+04 | -2.07901740e+04 -6.03441279e+03 -2.63240127e+04 8 -2.68134789e+04 5.75258368e+03 2.67397584e+04 | -2.68134789e+04 5.75258368e+03 2.67397584e+04 9 2.00491703e+04 3.63943097e+04 4.54695482e+04 | 2.00491703e+04 3.63943097e+04 4.54695482e+04 10 2.75544827e+04 -3.61124806e+04 -4.58852939e+04 | 2.75544827e+04 -3.61124806e+04 -4.58852939e+04 11 -2.07901740e+04 -6.03441279e+03 -2.63240127e+04 | -2.07901740e+04 -6.03441279e+03 -2.63240127e+04 12 -2.68134789e+04 5.75258368e+03 2.67397584e+04 | -2.68134789e+04 5.75258368e+03 2.67397584e+04 13 2.00491703e+04 3.63943097e+04 4.54695482e+04 | 2.00491703e+04 3.63943097e+04 4.54695482e+04 14 2.75544827e+04 -3.61124806e+04 -4.58852939e+04 | 2.75544827e+04 -3.61124806e+04 -4.58852939e+04 15 -2.07901740e+04 -6.03441279e+03 -2.63240127e+04 | -2.07901740e+04 -6.03441279e+03 -2.63240127e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sg, PBC = FTF (Configuration in file "config-Sg-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5704.736238058526 2^p V(r_1,...,r_N) = 5704.736238058523 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.91773631e+03 -3.60729265e+03 -5.09381971e+03 | -3.91773631e+03 -3.60729265e+03 -5.09381971e+03 1 5.55406364e+03 1.39469028e+03 -4.63423809e+03 | 5.55406364e+03 1.39469028e+03 -4.63423809e+03 2 1.94637243e+03 -5.99410396e+02 1.08270410e+03 | 1.94637243e+03 -5.99410396e+02 1.08270410e+03 3 -3.58269976e+03 2.81201277e+03 8.64535370e+03 | -3.58269976e+03 2.81201277e+03 8.64535370e+03 4 -3.91773631e+03 -3.60729265e+03 -5.09381971e+03 | -3.91773631e+03 -3.60729265e+03 -5.09381971e+03 5 5.55406364e+03 1.39469028e+03 -4.63423809e+03 | 5.55406364e+03 1.39469028e+03 -4.63423809e+03 6 1.94637243e+03 -5.99410396e+02 1.08270410e+03 | 1.94637243e+03 -5.99410396e+02 1.08270410e+03 7 -3.58269976e+03 2.81201277e+03 8.64535370e+03 | -3.58269976e+03 2.81201277e+03 8.64535370e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sg, PBC = FFT (Configuration in file "config-Sg-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8808.771633369348 2^p V(r_1,...,r_N) = 8808.771633369348 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.62941855e+03 -1.00124055e+04 -5.63872310e+03 | -5.62941855e+03 -1.00124055e+04 -5.63872310e+03 1 6.55102677e+03 7.78958692e+03 -3.52569768e+03 | 6.55102677e+03 7.78958692e+03 -3.52569768e+03 2 3.53617117e+03 -6.19812479e+03 2.36348955e+03 | 3.53617117e+03 -6.19812479e+03 2.36348955e+03 3 -4.45777938e+03 8.42094341e+03 6.80093123e+03 | -4.45777938e+03 8.42094341e+03 6.80093123e+03 4 -5.62941855e+03 -1.00124055e+04 -5.63872310e+03 | -5.62941855e+03 -1.00124055e+04 -5.63872310e+03 5 6.55102677e+03 7.78958692e+03 -3.52569768e+03 | 6.55102677e+03 7.78958692e+03 -3.52569768e+03 6 3.53617117e+03 -6.19812479e+03 2.36348955e+03 | 3.53617117e+03 -6.19812479e+03 2.36348955e+03 7 -4.45777938e+03 8.42094341e+03 6.80093123e+03 | -4.45777938e+03 8.42094341e+03 6.80093123e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTT (Configuration in file "config-Si-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 420.6407432268098 2^p V(r_1,...,r_N) = 420.6407432267981 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.94084044e+02 -7.80963497e+01 4.34034437e+02 | 3.94084044e+02 -7.80963497e+01 4.34034437e+02 1 2.06308199e+02 -4.42828764e+01 -1.10161916e+02 | 2.06308199e+02 -4.42828764e+01 -1.10161916e+02 2 -5.54572409e+02 1.02183964e+01 -4.67375417e+02 | -5.54572409e+02 1.02183964e+01 -4.67375417e+02 3 -4.58198347e+01 1.12160830e+02 1.43502896e+02 | -4.58198347e+01 1.12160830e+02 1.43502896e+02 4 3.94084044e+02 -7.80963497e+01 4.34034437e+02 | 3.94084044e+02 -7.80963497e+01 4.34034437e+02 5 2.06308199e+02 -4.42828764e+01 -1.10161916e+02 | 2.06308199e+02 -4.42828764e+01 -1.10161916e+02 6 -5.54572409e+02 1.02183964e+01 -4.67375417e+02 | -5.54572409e+02 1.02183964e+01 -4.67375417e+02 7 -4.58198347e+01 1.12160830e+02 1.43502896e+02 | -4.58198347e+01 1.12160830e+02 1.43502896e+02 8 3.94084044e+02 -7.80963497e+01 4.34034437e+02 | 3.94084044e+02 -7.80963497e+01 4.34034437e+02 9 2.06308199e+02 -4.42828764e+01 -1.10161916e+02 | 2.06308199e+02 -4.42828764e+01 -1.10161916e+02 10 -5.54572409e+02 1.02183964e+01 -4.67375417e+02 | -5.54572409e+02 1.02183964e+01 -4.67375417e+02 11 -4.58198347e+01 1.12160830e+02 1.43502896e+02 | -4.58198347e+01 1.12160830e+02 1.43502896e+02 12 3.94084044e+02 -7.80963497e+01 4.34034437e+02 | 3.94084044e+02 -7.80963497e+01 4.34034437e+02 13 2.06308199e+02 -4.42828764e+01 -1.10161916e+02 | 2.06308199e+02 -4.42828764e+01 -1.10161916e+02 14 -5.54572409e+02 1.02183964e+01 -4.67375417e+02 | -5.54572409e+02 1.02183964e+01 -4.67375417e+02 15 -4.58198347e+01 1.12160830e+02 1.43502896e+02 | -4.58198347e+01 1.12160830e+02 1.43502896e+02 16 3.94084044e+02 -7.80963497e+01 4.34034437e+02 | 3.94084044e+02 -7.80963497e+01 4.34034437e+02 17 2.06308199e+02 -4.42828764e+01 -1.10161916e+02 | 2.06308199e+02 -4.42828764e+01 -1.10161916e+02 18 -5.54572409e+02 1.02183964e+01 -4.67375417e+02 | -5.54572409e+02 1.02183964e+01 -4.67375417e+02 19 -4.58198347e+01 1.12160830e+02 1.43502896e+02 | -4.58198347e+01 1.12160830e+02 1.43502896e+02 20 3.94084044e+02 -7.80963497e+01 4.34034437e+02 | 3.94084044e+02 -7.80963497e+01 4.34034437e+02 21 2.06308199e+02 -4.42828764e+01 -1.10161916e+02 | 2.06308199e+02 -4.42828764e+01 -1.10161916e+02 22 -5.54572409e+02 1.02183964e+01 -4.67375417e+02 | -5.54572409e+02 1.02183964e+01 -4.67375417e+02 23 -4.58198347e+01 1.12160830e+02 1.43502896e+02 | -4.58198347e+01 1.12160830e+02 1.43502896e+02 24 3.94084044e+02 -7.80963497e+01 4.34034437e+02 | 3.94084044e+02 -7.80963497e+01 4.34034437e+02 25 2.06308199e+02 -4.42828764e+01 -1.10161916e+02 | 2.06308199e+02 -4.42828764e+01 -1.10161916e+02 26 -5.54572409e+02 1.02183964e+01 -4.67375417e+02 | -5.54572409e+02 1.02183964e+01 -4.67375417e+02 27 -4.58198347e+01 1.12160830e+02 1.43502896e+02 | -4.58198347e+01 1.12160830e+02 1.43502896e+02 28 3.94084044e+02 -7.80963497e+01 4.34034437e+02 | 3.94084044e+02 -7.80963497e+01 4.34034437e+02 29 2.06308199e+02 -4.42828764e+01 -1.10161916e+02 | 2.06308199e+02 -4.42828764e+01 -1.10161916e+02 30 -5.54572409e+02 1.02183964e+01 -4.67375417e+02 | -5.54572409e+02 1.02183964e+01 -4.67375417e+02 31 -4.58198347e+01 1.12160830e+02 1.43502896e+02 | -4.58198347e+01 1.12160830e+02 1.43502896e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTF (Configuration in file "config-Si-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 571.5160242807615 2^p V(r_1,...,r_N) = 571.5160242807611 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.96732619e+02 -3.08830103e+02 -2.55141129e+02 | -1.96732619e+02 -3.08830103e+02 -2.55141129e+02 1 3.69871901e+02 7.32812725e+02 -7.34655175e+02 | 3.69871901e+02 7.32812725e+02 -7.34655175e+02 2 1.19901879e+02 -6.36049657e+02 6.20868836e+02 | 1.19901879e+02 -6.36049657e+02 6.20868836e+02 3 -2.93041160e+02 2.12067035e+02 3.68927467e+02 | -2.93041160e+02 2.12067035e+02 3.68927467e+02 4 -1.96732619e+02 -3.08830103e+02 -2.55141129e+02 | -1.96732619e+02 -3.08830103e+02 -2.55141129e+02 5 3.69871901e+02 7.32812725e+02 -7.34655175e+02 | 3.69871901e+02 7.32812725e+02 -7.34655175e+02 6 1.19901879e+02 -6.36049657e+02 6.20868836e+02 | 1.19901879e+02 -6.36049657e+02 6.20868836e+02 7 -2.93041160e+02 2.12067035e+02 3.68927467e+02 | -2.93041160e+02 2.12067035e+02 3.68927467e+02 8 -1.96732619e+02 -3.08830103e+02 -2.55141129e+02 | -1.96732619e+02 -3.08830103e+02 -2.55141129e+02 9 3.69871901e+02 7.32812725e+02 -7.34655175e+02 | 3.69871901e+02 7.32812725e+02 -7.34655175e+02 10 1.19901879e+02 -6.36049657e+02 6.20868836e+02 | 1.19901879e+02 -6.36049657e+02 6.20868836e+02 11 -2.93041160e+02 2.12067035e+02 3.68927467e+02 | -2.93041160e+02 2.12067035e+02 3.68927467e+02 12 -1.96732619e+02 -3.08830103e+02 -2.55141129e+02 | -1.96732619e+02 -3.08830103e+02 -2.55141129e+02 13 3.69871901e+02 7.32812725e+02 -7.34655175e+02 | 3.69871901e+02 7.32812725e+02 -7.34655175e+02 14 1.19901879e+02 -6.36049657e+02 6.20868836e+02 | 1.19901879e+02 -6.36049657e+02 6.20868836e+02 15 -2.93041160e+02 2.12067035e+02 3.68927467e+02 | -2.93041160e+02 2.12067035e+02 3.68927467e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFT (Configuration in file "config-Si-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 733.7489535087672 2^p V(r_1,...,r_N) = 733.7489535087708 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.42780445e+02 -7.20775139e+02 4.75011959e+02 | -1.42780445e+02 -7.20775139e+02 4.75011959e+02 1 9.95755557e+01 8.38868885e+02 -7.27087660e+02 | 9.95755557e+01 8.38868885e+02 -7.27087660e+02 2 1.09596637e+02 -7.78845223e+02 7.53359568e+02 | 1.09596637e+02 -7.78845223e+02 7.53359568e+02 3 -6.63917478e+01 6.60751477e+02 -5.01283868e+02 | -6.63917478e+01 6.60751477e+02 -5.01283868e+02 4 -1.42780445e+02 -7.20775139e+02 4.75011959e+02 | -1.42780445e+02 -7.20775139e+02 4.75011959e+02 5 9.95755557e+01 8.38868885e+02 -7.27087660e+02 | 9.95755557e+01 8.38868885e+02 -7.27087660e+02 6 1.09596637e+02 -7.78845223e+02 7.53359568e+02 | 1.09596637e+02 -7.78845223e+02 7.53359568e+02 7 -6.63917478e+01 6.60751477e+02 -5.01283868e+02 | -6.63917478e+01 6.60751477e+02 -5.01283868e+02 8 -1.42780445e+02 -7.20775139e+02 4.75011959e+02 | -1.42780445e+02 -7.20775139e+02 4.75011959e+02 9 9.95755557e+01 8.38868885e+02 -7.27087660e+02 | 9.95755557e+01 8.38868885e+02 -7.27087660e+02 10 1.09596637e+02 -7.78845223e+02 7.53359568e+02 | 1.09596637e+02 -7.78845223e+02 7.53359568e+02 11 -6.63917478e+01 6.60751477e+02 -5.01283868e+02 | -6.63917478e+01 6.60751477e+02 -5.01283868e+02 12 -1.42780445e+02 -7.20775139e+02 4.75011959e+02 | -1.42780445e+02 -7.20775139e+02 4.75011959e+02 13 9.95755557e+01 8.38868885e+02 -7.27087660e+02 | 9.95755557e+01 8.38868885e+02 -7.27087660e+02 14 1.09596637e+02 -7.78845223e+02 7.53359568e+02 | 1.09596637e+02 -7.78845223e+02 7.53359568e+02 15 -6.63917478e+01 6.60751477e+02 -5.01283868e+02 | -6.63917478e+01 6.60751477e+02 -5.01283868e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFF (Configuration in file "config-Si-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 610.510768008857 2^p V(r_1,...,r_N) = 610.5107680088564 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.81067088e+02 -6.05624335e+02 -4.81315507e+02 | -7.81067088e+02 -6.05624335e+02 -4.81315507e+02 1 5.30061804e+02 7.29862728e+02 -7.18750697e+02 | 5.30061804e+02 7.29862728e+02 -7.18750697e+02 2 1.04967870e+03 -8.62844753e+02 8.38933148e+02 | 1.04967870e+03 -8.62844753e+02 8.38933148e+02 3 -7.98673420e+02 7.38606360e+02 3.61133055e+02 | -7.98673420e+02 7.38606360e+02 3.61133055e+02 4 -7.81067088e+02 -6.05624335e+02 -4.81315507e+02 | -7.81067088e+02 -6.05624335e+02 -4.81315507e+02 5 5.30061804e+02 7.29862728e+02 -7.18750697e+02 | 5.30061804e+02 7.29862728e+02 -7.18750697e+02 6 1.04967870e+03 -8.62844753e+02 8.38933148e+02 | 1.04967870e+03 -8.62844753e+02 8.38933148e+02 7 -7.98673420e+02 7.38606360e+02 3.61133055e+02 | -7.98673420e+02 7.38606360e+02 3.61133055e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTT (Configuration in file "config-Si-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 283.3634656699112 2^p V(r_1,...,r_N) = 283.36346566990983 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.70845294e+01 -5.01621587e+02 -5.15149132e+02 | -5.70845294e+01 -5.01621587e+02 -5.15149132e+02 1 1.23336224e+02 1.08046970e+02 1.90700767e+02 | 1.23336224e+02 1.08046970e+02 1.90700767e+02 2 1.42339001e+02 -1.27130757e+02 -8.59751324e+01 | 1.42339001e+02 -1.27130757e+02 -8.59751324e+01 3 -2.08590695e+02 5.20705374e+02 4.10423497e+02 | -2.08590695e+02 5.20705374e+02 4.10423497e+02 4 -5.70845294e+01 -5.01621587e+02 -5.15149132e+02 | -5.70845294e+01 -5.01621587e+02 -5.15149132e+02 5 1.23336224e+02 1.08046970e+02 1.90700767e+02 | 1.23336224e+02 1.08046970e+02 1.90700767e+02 6 1.42339001e+02 -1.27130757e+02 -8.59751324e+01 | 1.42339001e+02 -1.27130757e+02 -8.59751324e+01 7 -2.08590695e+02 5.20705374e+02 4.10423497e+02 | -2.08590695e+02 5.20705374e+02 4.10423497e+02 8 -5.70845294e+01 -5.01621587e+02 -5.15149132e+02 | -5.70845294e+01 -5.01621587e+02 -5.15149132e+02 9 1.23336224e+02 1.08046970e+02 1.90700767e+02 | 1.23336224e+02 1.08046970e+02 1.90700767e+02 10 1.42339001e+02 -1.27130757e+02 -8.59751324e+01 | 1.42339001e+02 -1.27130757e+02 -8.59751324e+01 11 -2.08590695e+02 5.20705374e+02 4.10423497e+02 | -2.08590695e+02 5.20705374e+02 4.10423497e+02 12 -5.70845294e+01 -5.01621587e+02 -5.15149132e+02 | -5.70845294e+01 -5.01621587e+02 -5.15149132e+02 13 1.23336224e+02 1.08046970e+02 1.90700767e+02 | 1.23336224e+02 1.08046970e+02 1.90700767e+02 14 1.42339001e+02 -1.27130757e+02 -8.59751324e+01 | 1.42339001e+02 -1.27130757e+02 -8.59751324e+01 15 -2.08590695e+02 5.20705374e+02 4.10423497e+02 | -2.08590695e+02 5.20705374e+02 4.10423497e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTF (Configuration in file "config-Si-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 33.009743426928495 2^p V(r_1,...,r_N) = 33.00974342692859 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.48867929e+02 1.42787543e+02 -2.71273211e+01 | -1.48867929e+02 1.42787543e+02 -2.71273211e+01 1 2.03999235e+02 -1.94731751e+02 -1.79704183e+02 | 2.03999235e+02 -1.94731751e+02 -1.79704183e+02 2 4.92221097e+01 9.47155092e+01 1.03181116e+02 | 4.92221097e+01 9.47155092e+01 1.03181116e+02 3 -1.04353415e+02 -4.27713010e+01 1.03650388e+02 | -1.04353415e+02 -4.27713010e+01 1.03650388e+02 4 -1.48867929e+02 1.42787543e+02 -2.71273211e+01 | -1.48867929e+02 1.42787543e+02 -2.71273211e+01 5 2.03999235e+02 -1.94731751e+02 -1.79704183e+02 | 2.03999235e+02 -1.94731751e+02 -1.79704183e+02 6 4.92221097e+01 9.47155092e+01 1.03181116e+02 | 4.92221097e+01 9.47155092e+01 1.03181116e+02 7 -1.04353415e+02 -4.27713010e+01 1.03650388e+02 | -1.04353415e+02 -4.27713010e+01 1.03650388e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FFT (Configuration in file "config-Si-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 623.3612431861898 2^p V(r_1,...,r_N) = 623.3612431861898 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.22103780e+03 -2.17674153e+02 7.89769336e+02 | -1.22103780e+03 -2.17674153e+02 7.89769336e+02 1 9.56667009e+02 2.35994161e+02 -5.01632253e+02 | 9.56667009e+02 2.35994161e+02 -5.01632253e+02 2 1.10838182e+03 -3.59622906e+02 -8.72790014e+02 | 1.10838182e+03 -3.59622906e+02 -8.72790014e+02 3 -8.44011030e+02 3.41302899e+02 5.84652931e+02 | -8.44011030e+02 3.41302899e+02 5.84652931e+02 4 -1.22103780e+03 -2.17674153e+02 7.89769336e+02 | -1.22103780e+03 -2.17674153e+02 7.89769336e+02 5 9.56667009e+02 2.35994161e+02 -5.01632253e+02 | 9.56667009e+02 2.35994161e+02 -5.01632253e+02 6 1.10838182e+03 -3.59622906e+02 -8.72790014e+02 | 1.10838182e+03 -3.59622906e+02 -8.72790014e+02 7 -8.44011030e+02 3.41302899e+02 5.84652931e+02 | -8.44011030e+02 3.41302899e+02 5.84652931e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm, PBC = TTT (Configuration in file "config-Sm-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 340642.28781226836 2^p V(r_1,...,r_N) = 340642.28781224653 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.25258252e+04 -1.52931679e+04 -4.35214053e+04 | -3.25258252e+04 -1.52931679e+04 -4.35214053e+04 1 2.97797796e+04 4.03919316e+04 -2.62424253e+04 | 2.97797796e+04 4.03919316e+04 -2.62424253e+04 2 5.05673797e+04 -5.31438765e+04 6.89138263e+04 | 5.05673797e+04 -5.31438765e+04 6.89138263e+04 3 -4.78213341e+04 2.80451128e+04 8.50004294e+02 | -4.78213341e+04 2.80451128e+04 8.50004294e+02 4 -3.25258252e+04 -1.52931679e+04 -4.35214053e+04 | -3.25258252e+04 -1.52931679e+04 -4.35214053e+04 5 2.97797796e+04 4.03919316e+04 -2.62424253e+04 | 2.97797796e+04 4.03919316e+04 -2.62424253e+04 6 5.05673797e+04 -5.31438765e+04 6.89138263e+04 | 5.05673797e+04 -5.31438765e+04 6.89138263e+04 7 -4.78213341e+04 2.80451128e+04 8.50004294e+02 | -4.78213341e+04 2.80451128e+04 8.50004294e+02 8 -3.25258252e+04 -1.52931679e+04 -4.35214053e+04 | -3.25258252e+04 -1.52931679e+04 -4.35214053e+04 9 2.97797796e+04 4.03919316e+04 -2.62424253e+04 | 2.97797796e+04 4.03919316e+04 -2.62424253e+04 10 5.05673797e+04 -5.31438765e+04 6.89138263e+04 | 5.05673797e+04 -5.31438765e+04 6.89138263e+04 11 -4.78213341e+04 2.80451128e+04 8.50004294e+02 | -4.78213341e+04 2.80451128e+04 8.50004294e+02 12 -3.25258252e+04 -1.52931679e+04 -4.35214053e+04 | -3.25258252e+04 -1.52931679e+04 -4.35214053e+04 13 2.97797796e+04 4.03919316e+04 -2.62424253e+04 | 2.97797796e+04 4.03919316e+04 -2.62424253e+04 14 5.05673797e+04 -5.31438765e+04 6.89138263e+04 | 5.05673797e+04 -5.31438765e+04 6.89138263e+04 15 -4.78213341e+04 2.80451128e+04 8.50004294e+02 | -4.78213341e+04 2.80451128e+04 8.50004294e+02 16 -3.25258252e+04 -1.52931679e+04 -4.35214053e+04 | -3.25258252e+04 -1.52931679e+04 -4.35214053e+04 17 2.97797796e+04 4.03919316e+04 -2.62424253e+04 | 2.97797796e+04 4.03919316e+04 -2.62424253e+04 18 5.05673797e+04 -5.31438765e+04 6.89138263e+04 | 5.05673797e+04 -5.31438765e+04 6.89138263e+04 19 -4.78213341e+04 2.80451128e+04 8.50004294e+02 | -4.78213341e+04 2.80451128e+04 8.50004294e+02 20 -3.25258252e+04 -1.52931679e+04 -4.35214053e+04 | -3.25258252e+04 -1.52931679e+04 -4.35214053e+04 21 2.97797796e+04 4.03919316e+04 -2.62424253e+04 | 2.97797796e+04 4.03919316e+04 -2.62424253e+04 22 5.05673797e+04 -5.31438765e+04 6.89138263e+04 | 5.05673797e+04 -5.31438765e+04 6.89138263e+04 23 -4.78213341e+04 2.80451128e+04 8.50004294e+02 | -4.78213341e+04 2.80451128e+04 8.50004294e+02 24 -3.25258252e+04 -1.52931679e+04 -4.35214053e+04 | -3.25258252e+04 -1.52931679e+04 -4.35214053e+04 25 2.97797796e+04 4.03919316e+04 -2.62424253e+04 | 2.97797796e+04 4.03919316e+04 -2.62424253e+04 26 5.05673797e+04 -5.31438765e+04 6.89138263e+04 | 5.05673797e+04 -5.31438765e+04 6.89138263e+04 27 -4.78213341e+04 2.80451128e+04 8.50004294e+02 | -4.78213341e+04 2.80451128e+04 8.50004294e+02 28 -3.25258252e+04 -1.52931679e+04 -4.35214053e+04 | -3.25258252e+04 -1.52931679e+04 -4.35214053e+04 29 2.97797796e+04 4.03919316e+04 -2.62424253e+04 | 2.97797796e+04 4.03919316e+04 -2.62424253e+04 30 5.05673797e+04 -5.31438765e+04 6.89138263e+04 | 5.05673797e+04 -5.31438765e+04 6.89138263e+04 31 -4.78213341e+04 2.80451128e+04 8.50004294e+02 | -4.78213341e+04 2.80451128e+04 8.50004294e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm, PBC = TTF (Configuration in file "config-Sm-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 785963.0466207884 2^p V(r_1,...,r_N) = 785963.0466207939 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.51936642e+05 7.14488650e+05 -4.07583420e+05 | 5.51936642e+05 7.14488650e+05 -4.07583420e+05 1 -4.86266919e+05 -5.82827286e+05 -1.16708861e+05 | -4.86266919e+05 -5.82827286e+05 -1.16708861e+05 2 -1.63834116e+05 1.18008225e+05 2.45426895e+05 | -1.63834116e+05 1.18008225e+05 2.45426895e+05 3 9.81643933e+04 -2.49669588e+05 2.78865386e+05 | 9.81643933e+04 -2.49669588e+05 2.78865386e+05 4 5.51936642e+05 7.14488650e+05 -4.07583420e+05 | 5.51936642e+05 7.14488650e+05 -4.07583420e+05 5 -4.86266919e+05 -5.82827286e+05 -1.16708861e+05 | -4.86266919e+05 -5.82827286e+05 -1.16708861e+05 6 -1.63834116e+05 1.18008225e+05 2.45426895e+05 | -1.63834116e+05 1.18008225e+05 2.45426895e+05 7 9.81643933e+04 -2.49669588e+05 2.78865386e+05 | 9.81643933e+04 -2.49669588e+05 2.78865386e+05 8 5.51936642e+05 7.14488650e+05 -4.07583420e+05 | 5.51936642e+05 7.14488650e+05 -4.07583420e+05 9 -4.86266919e+05 -5.82827286e+05 -1.16708861e+05 | -4.86266919e+05 -5.82827286e+05 -1.16708861e+05 10 -1.63834116e+05 1.18008225e+05 2.45426895e+05 | -1.63834116e+05 1.18008225e+05 2.45426895e+05 11 9.81643933e+04 -2.49669588e+05 2.78865386e+05 | 9.81643933e+04 -2.49669588e+05 2.78865386e+05 12 5.51936642e+05 7.14488650e+05 -4.07583420e+05 | 5.51936642e+05 7.14488650e+05 -4.07583420e+05 13 -4.86266919e+05 -5.82827286e+05 -1.16708861e+05 | -4.86266919e+05 -5.82827286e+05 -1.16708861e+05 14 -1.63834116e+05 1.18008225e+05 2.45426895e+05 | -1.63834116e+05 1.18008225e+05 2.45426895e+05 15 9.81643933e+04 -2.49669588e+05 2.78865386e+05 | 9.81643933e+04 -2.49669588e+05 2.78865386e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm, PBC = TFT (Configuration in file "config-Sm-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 159757.52015654565 2^p V(r_1,...,r_N) = 159757.52015654638 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.92217604e+04 -4.23832927e+04 5.24601272e+04 | -2.92217604e+04 -4.23832927e+04 5.24601272e+04 1 4.43832938e+04 3.52439581e+04 -6.07676904e+04 | 4.43832938e+04 3.52439581e+04 -6.07676904e+04 2 4.14367124e+04 -6.98020631e+04 -1.07878765e+04 | 4.14367124e+04 -6.98020631e+04 -1.07878765e+04 3 -5.65982458e+04 7.69413976e+04 1.90954397e+04 | -5.65982458e+04 7.69413976e+04 1.90954397e+04 4 -2.92217604e+04 -4.23832927e+04 5.24601272e+04 | -2.92217604e+04 -4.23832927e+04 5.24601272e+04 5 4.43832938e+04 3.52439581e+04 -6.07676904e+04 | 4.43832938e+04 3.52439581e+04 -6.07676904e+04 6 4.14367124e+04 -6.98020631e+04 -1.07878765e+04 | 4.14367124e+04 -6.98020631e+04 -1.07878765e+04 7 -5.65982458e+04 7.69413976e+04 1.90954397e+04 | -5.65982458e+04 7.69413976e+04 1.90954397e+04 8 -2.92217604e+04 -4.23832927e+04 5.24601272e+04 | -2.92217604e+04 -4.23832927e+04 5.24601272e+04 9 4.43832938e+04 3.52439581e+04 -6.07676904e+04 | 4.43832938e+04 3.52439581e+04 -6.07676904e+04 10 4.14367124e+04 -6.98020631e+04 -1.07878765e+04 | 4.14367124e+04 -6.98020631e+04 -1.07878765e+04 11 -5.65982458e+04 7.69413976e+04 1.90954397e+04 | -5.65982458e+04 7.69413976e+04 1.90954397e+04 12 -2.92217604e+04 -4.23832927e+04 5.24601272e+04 | -2.92217604e+04 -4.23832927e+04 5.24601272e+04 13 4.43832938e+04 3.52439581e+04 -6.07676904e+04 | 4.43832938e+04 3.52439581e+04 -6.07676904e+04 14 4.14367124e+04 -6.98020631e+04 -1.07878765e+04 | 4.14367124e+04 -6.98020631e+04 -1.07878765e+04 15 -5.65982458e+04 7.69413976e+04 1.90954397e+04 | -5.65982458e+04 7.69413976e+04 1.90954397e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm, PBC = TFF (Configuration in file "config-Sm-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 149723.13623972566 2^p V(r_1,...,r_N) = 149723.13623972543 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.69517820e+05 -2.27083317e+05 -6.86324255e+04 | 1.69517820e+05 -2.27083317e+05 -6.86324255e+04 1 -2.04310432e+05 2.44823917e+05 -1.10536547e+05 | -2.04310432e+05 2.44823917e+05 -1.10536547e+05 2 -3.13652532e+04 -5.71832336e+04 5.56599659e+04 | -3.13652532e+04 -5.71832336e+04 5.56599659e+04 3 6.61578655e+04 3.94426335e+04 1.23509007e+05 | 6.61578655e+04 3.94426335e+04 1.23509007e+05 4 1.69517820e+05 -2.27083317e+05 -6.86324255e+04 | 1.69517820e+05 -2.27083317e+05 -6.86324255e+04 5 -2.04310432e+05 2.44823917e+05 -1.10536547e+05 | -2.04310432e+05 2.44823917e+05 -1.10536547e+05 6 -3.13652532e+04 -5.71832336e+04 5.56599659e+04 | -3.13652532e+04 -5.71832336e+04 5.56599659e+04 7 6.61578655e+04 3.94426335e+04 1.23509007e+05 | 6.61578655e+04 3.94426335e+04 1.23509007e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm, PBC = FTT (Configuration in file "config-Sm-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 128896.24375453345 2^p V(r_1,...,r_N) = 128896.24375453306 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.16452989e+04 1.22477184e+04 2.81254304e+03 | -1.16452989e+04 1.22477184e+04 2.81254304e+03 1 3.71264352e+04 -7.44840772e+04 9.39859265e+04 | 3.71264352e+04 -7.44840772e+04 9.39859265e+04 2 1.80885157e+04 7.96067540e+04 -7.09393750e+04 | 1.80885157e+04 7.96067540e+04 -7.09393750e+04 3 -4.35696520e+04 -1.73703952e+04 -2.58590946e+04 | -4.35696520e+04 -1.73703952e+04 -2.58590946e+04 4 -1.16452989e+04 1.22477184e+04 2.81254304e+03 | -1.16452989e+04 1.22477184e+04 2.81254304e+03 5 3.71264352e+04 -7.44840772e+04 9.39859265e+04 | 3.71264352e+04 -7.44840772e+04 9.39859265e+04 6 1.80885157e+04 7.96067540e+04 -7.09393750e+04 | 1.80885157e+04 7.96067540e+04 -7.09393750e+04 7 -4.35696520e+04 -1.73703952e+04 -2.58590946e+04 | -4.35696520e+04 -1.73703952e+04 -2.58590946e+04 8 -1.16452989e+04 1.22477184e+04 2.81254304e+03 | -1.16452989e+04 1.22477184e+04 2.81254304e+03 9 3.71264352e+04 -7.44840772e+04 9.39859265e+04 | 3.71264352e+04 -7.44840772e+04 9.39859265e+04 10 1.80885157e+04 7.96067540e+04 -7.09393750e+04 | 1.80885157e+04 7.96067540e+04 -7.09393750e+04 11 -4.35696520e+04 -1.73703952e+04 -2.58590946e+04 | -4.35696520e+04 -1.73703952e+04 -2.58590946e+04 12 -1.16452989e+04 1.22477184e+04 2.81254304e+03 | -1.16452989e+04 1.22477184e+04 2.81254304e+03 13 3.71264352e+04 -7.44840772e+04 9.39859265e+04 | 3.71264352e+04 -7.44840772e+04 9.39859265e+04 14 1.80885157e+04 7.96067540e+04 -7.09393750e+04 | 1.80885157e+04 7.96067540e+04 -7.09393750e+04 15 -4.35696520e+04 -1.73703952e+04 -2.58590946e+04 | -4.35696520e+04 -1.73703952e+04 -2.58590946e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm, PBC = FTF (Configuration in file "config-Sm-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 75352.34247760355 2^p V(r_1,...,r_N) = 75352.34247760364 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.96098951e+04 -7.46447974e+04 -4.26702107e+04 | -5.96098951e+04 -7.46447974e+04 -4.26702107e+04 1 9.36554651e+04 6.77706447e+04 -6.17010286e+04 | 9.36554651e+04 6.77706447e+04 -6.17010286e+04 2 2.34072621e+04 -3.58789612e+04 4.66567839e+04 | 2.34072621e+04 -3.58789612e+04 4.66567839e+04 3 -5.74528321e+04 4.27531140e+04 5.77144554e+04 | -5.74528321e+04 4.27531140e+04 5.77144554e+04 4 -5.96098951e+04 -7.46447974e+04 -4.26702107e+04 | -5.96098951e+04 -7.46447974e+04 -4.26702107e+04 5 9.36554651e+04 6.77706447e+04 -6.17010286e+04 | 9.36554651e+04 6.77706447e+04 -6.17010286e+04 6 2.34072621e+04 -3.58789612e+04 4.66567839e+04 | 2.34072621e+04 -3.58789612e+04 4.66567839e+04 7 -5.74528321e+04 4.27531140e+04 5.77144554e+04 | -5.74528321e+04 4.27531140e+04 5.77144554e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sm, PBC = FFT (Configuration in file "config-Sm-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 48946.790616630904 2^p V(r_1,...,r_N) = 48946.790616630824 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.03540013e+04 -2.14756034e+04 -1.51692883e+04 | -1.03540013e+04 -2.14756034e+04 -1.51692883e+04 1 9.07531886e+04 1.74048082e+04 -6.96819071e+04 | 9.07531886e+04 1.74048082e+04 -6.96819071e+04 2 1.21637912e+04 -1.33621714e+04 9.37187822e+03 | 1.21637912e+04 -1.33621714e+04 9.37187822e+03 3 -9.25629785e+04 1.74329666e+04 7.54793171e+04 | -9.25629785e+04 1.74329666e+04 7.54793171e+04 4 -1.03540013e+04 -2.14756034e+04 -1.51692883e+04 | -1.03540013e+04 -2.14756034e+04 -1.51692883e+04 5 9.07531886e+04 1.74048082e+04 -6.96819071e+04 | 9.07531886e+04 1.74048082e+04 -6.96819071e+04 6 1.21637912e+04 -1.33621714e+04 9.37187822e+03 | 1.21637912e+04 -1.33621714e+04 9.37187822e+03 7 -9.25629785e+04 1.74329666e+04 7.54793171e+04 | -9.25629785e+04 1.74329666e+04 7.54793171e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn, PBC = TTT (Configuration in file "config-Sn-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14714.948996588413 2^p V(r_1,...,r_N) = 14714.94899658897 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.06554294e+03 -1.40092318e+03 -8.34521189e+02 | -2.06554294e+03 -1.40092318e+03 -8.34521189e+02 1 4.23916521e+01 -1.23323250e+02 3.62420229e+03 | 4.23916521e+01 -1.23323250e+02 3.62420229e+03 2 1.38015955e+03 6.62559561e+02 -1.29722229e+03 | 1.38015955e+03 6.62559561e+02 -1.29722229e+03 3 6.42991734e+02 8.61686868e+02 -1.49245881e+03 | 6.42991734e+02 8.61686868e+02 -1.49245881e+03 4 -2.06554294e+03 -1.40092318e+03 -8.34521189e+02 | -2.06554294e+03 -1.40092318e+03 -8.34521189e+02 5 4.23916521e+01 -1.23323250e+02 3.62420229e+03 | 4.23916521e+01 -1.23323250e+02 3.62420229e+03 6 1.38015955e+03 6.62559561e+02 -1.29722229e+03 | 1.38015955e+03 6.62559561e+02 -1.29722229e+03 7 6.42991734e+02 8.61686868e+02 -1.49245881e+03 | 6.42991734e+02 8.61686868e+02 -1.49245881e+03 8 -2.06554294e+03 -1.40092318e+03 -8.34521189e+02 | -2.06554294e+03 -1.40092318e+03 -8.34521189e+02 9 4.23916521e+01 -1.23323250e+02 3.62420229e+03 | 4.23916521e+01 -1.23323250e+02 3.62420229e+03 10 1.38015955e+03 6.62559561e+02 -1.29722229e+03 | 1.38015955e+03 6.62559561e+02 -1.29722229e+03 11 6.42991734e+02 8.61686868e+02 -1.49245881e+03 | 6.42991734e+02 8.61686868e+02 -1.49245881e+03 12 -2.06554294e+03 -1.40092318e+03 -8.34521189e+02 | -2.06554294e+03 -1.40092318e+03 -8.34521189e+02 13 4.23916521e+01 -1.23323250e+02 3.62420229e+03 | 4.23916521e+01 -1.23323250e+02 3.62420229e+03 14 1.38015955e+03 6.62559561e+02 -1.29722229e+03 | 1.38015955e+03 6.62559561e+02 -1.29722229e+03 15 6.42991734e+02 8.61686868e+02 -1.49245881e+03 | 6.42991734e+02 8.61686868e+02 -1.49245881e+03 16 -2.06554294e+03 -1.40092318e+03 -8.34521189e+02 | -2.06554294e+03 -1.40092318e+03 -8.34521189e+02 17 4.23916521e+01 -1.23323250e+02 3.62420229e+03 | 4.23916521e+01 -1.23323250e+02 3.62420229e+03 18 1.38015955e+03 6.62559561e+02 -1.29722229e+03 | 1.38015955e+03 6.62559561e+02 -1.29722229e+03 19 6.42991734e+02 8.61686868e+02 -1.49245881e+03 | 6.42991734e+02 8.61686868e+02 -1.49245881e+03 20 -2.06554294e+03 -1.40092318e+03 -8.34521189e+02 | -2.06554294e+03 -1.40092318e+03 -8.34521189e+02 21 4.23916521e+01 -1.23323250e+02 3.62420229e+03 | 4.23916521e+01 -1.23323250e+02 3.62420229e+03 22 1.38015955e+03 6.62559561e+02 -1.29722229e+03 | 1.38015955e+03 6.62559561e+02 -1.29722229e+03 23 6.42991734e+02 8.61686868e+02 -1.49245881e+03 | 6.42991734e+02 8.61686868e+02 -1.49245881e+03 24 -2.06554294e+03 -1.40092318e+03 -8.34521189e+02 | -2.06554294e+03 -1.40092318e+03 -8.34521189e+02 25 4.23916521e+01 -1.23323250e+02 3.62420229e+03 | 4.23916521e+01 -1.23323250e+02 3.62420229e+03 26 1.38015955e+03 6.62559561e+02 -1.29722229e+03 | 1.38015955e+03 6.62559561e+02 -1.29722229e+03 27 6.42991734e+02 8.61686868e+02 -1.49245881e+03 | 6.42991734e+02 8.61686868e+02 -1.49245881e+03 28 -2.06554294e+03 -1.40092318e+03 -8.34521189e+02 | -2.06554294e+03 -1.40092318e+03 -8.34521189e+02 29 4.23916521e+01 -1.23323250e+02 3.62420229e+03 | 4.23916521e+01 -1.23323250e+02 3.62420229e+03 30 1.38015955e+03 6.62559561e+02 -1.29722229e+03 | 1.38015955e+03 6.62559561e+02 -1.29722229e+03 31 6.42991734e+02 8.61686868e+02 -1.49245881e+03 | 6.42991734e+02 8.61686868e+02 -1.49245881e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn, PBC = TTF (Configuration in file "config-Sn-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8225.704545291432 2^p V(r_1,...,r_N) = 8225.704545291448 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.13021562e+03 1.21748179e+03 -3.03691963e+03 | 1.13021562e+03 1.21748179e+03 -3.03691963e+03 1 -2.75324880e+03 1.11946253e+03 -4.80618800e+03 | -2.75324880e+03 1.11946253e+03 -4.80618800e+03 2 -1.31540150e+03 -8.93430901e+02 3.43182548e+03 | -1.31540150e+03 -8.93430901e+02 3.43182548e+03 3 2.93843468e+03 -1.44351342e+03 4.41128215e+03 | 2.93843468e+03 -1.44351342e+03 4.41128215e+03 4 1.13021562e+03 1.21748179e+03 -3.03691963e+03 | 1.13021562e+03 1.21748179e+03 -3.03691963e+03 5 -2.75324880e+03 1.11946253e+03 -4.80618800e+03 | -2.75324880e+03 1.11946253e+03 -4.80618800e+03 6 -1.31540150e+03 -8.93430901e+02 3.43182548e+03 | -1.31540150e+03 -8.93430901e+02 3.43182548e+03 7 2.93843468e+03 -1.44351342e+03 4.41128215e+03 | 2.93843468e+03 -1.44351342e+03 4.41128215e+03 8 1.13021562e+03 1.21748179e+03 -3.03691963e+03 | 1.13021562e+03 1.21748179e+03 -3.03691963e+03 9 -2.75324880e+03 1.11946253e+03 -4.80618800e+03 | -2.75324880e+03 1.11946253e+03 -4.80618800e+03 10 -1.31540150e+03 -8.93430901e+02 3.43182548e+03 | -1.31540150e+03 -8.93430901e+02 3.43182548e+03 11 2.93843468e+03 -1.44351342e+03 4.41128215e+03 | 2.93843468e+03 -1.44351342e+03 4.41128215e+03 12 1.13021562e+03 1.21748179e+03 -3.03691963e+03 | 1.13021562e+03 1.21748179e+03 -3.03691963e+03 13 -2.75324880e+03 1.11946253e+03 -4.80618800e+03 | -2.75324880e+03 1.11946253e+03 -4.80618800e+03 14 -1.31540150e+03 -8.93430901e+02 3.43182548e+03 | -1.31540150e+03 -8.93430901e+02 3.43182548e+03 15 2.93843468e+03 -1.44351342e+03 4.41128215e+03 | 2.93843468e+03 -1.44351342e+03 4.41128215e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn, PBC = TFT (Configuration in file "config-Sn-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 34621.7602934244 2^p V(r_1,...,r_N) = 34621.7602934243 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.33324005e+04 -1.63941689e+04 2.97243072e+04 | -1.33324005e+04 -1.63941689e+04 2.97243072e+04 1 3.10067639e+03 2.64257682e+03 1.84980330e+03 | 3.10067639e+03 2.64257682e+03 1.84980330e+03 2 2.58560418e+04 -1.92145007e+04 -1.62556123e+04 | 2.58560418e+04 -1.92145007e+04 -1.62556123e+04 3 -1.56243177e+04 3.29660928e+04 -1.53184982e+04 | -1.56243177e+04 3.29660928e+04 -1.53184982e+04 4 -1.33324005e+04 -1.63941689e+04 2.97243072e+04 | -1.33324005e+04 -1.63941689e+04 2.97243072e+04 5 3.10067639e+03 2.64257682e+03 1.84980330e+03 | 3.10067639e+03 2.64257682e+03 1.84980330e+03 6 2.58560418e+04 -1.92145007e+04 -1.62556123e+04 | 2.58560418e+04 -1.92145007e+04 -1.62556123e+04 7 -1.56243177e+04 3.29660928e+04 -1.53184982e+04 | -1.56243177e+04 3.29660928e+04 -1.53184982e+04 8 -1.33324005e+04 -1.63941689e+04 2.97243072e+04 | -1.33324005e+04 -1.63941689e+04 2.97243072e+04 9 3.10067639e+03 2.64257682e+03 1.84980330e+03 | 3.10067639e+03 2.64257682e+03 1.84980330e+03 10 2.58560418e+04 -1.92145007e+04 -1.62556123e+04 | 2.58560418e+04 -1.92145007e+04 -1.62556123e+04 11 -1.56243177e+04 3.29660928e+04 -1.53184982e+04 | -1.56243177e+04 3.29660928e+04 -1.53184982e+04 12 -1.33324005e+04 -1.63941689e+04 2.97243072e+04 | -1.33324005e+04 -1.63941689e+04 2.97243072e+04 13 3.10067639e+03 2.64257682e+03 1.84980330e+03 | 3.10067639e+03 2.64257682e+03 1.84980330e+03 14 2.58560418e+04 -1.92145007e+04 -1.62556123e+04 | 2.58560418e+04 -1.92145007e+04 -1.62556123e+04 15 -1.56243177e+04 3.29660928e+04 -1.53184982e+04 | -1.56243177e+04 3.29660928e+04 -1.53184982e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn, PBC = TFF (Configuration in file "config-Sn-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7627.072850465234 2^p V(r_1,...,r_N) = 7627.072850465228 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.29802318e+04 -9.76615855e+03 -7.70594956e+03 | 1.29802318e+04 -9.76615855e+03 -7.70594956e+03 1 -7.16825079e+03 1.03842646e+04 -2.25488647e+03 | -7.16825079e+03 1.03842646e+04 -2.25488647e+03 2 -3.63733061e+03 -3.80984314e+03 8.40841986e+03 | -3.63733061e+03 -3.80984314e+03 8.40841986e+03 3 -2.17465037e+03 3.19173708e+03 1.55241618e+03 | -2.17465037e+03 3.19173708e+03 1.55241618e+03 4 1.29802318e+04 -9.76615855e+03 -7.70594956e+03 | 1.29802318e+04 -9.76615855e+03 -7.70594956e+03 5 -7.16825079e+03 1.03842646e+04 -2.25488647e+03 | -7.16825079e+03 1.03842646e+04 -2.25488647e+03 6 -3.63733061e+03 -3.80984314e+03 8.40841986e+03 | -3.63733061e+03 -3.80984314e+03 8.40841986e+03 7 -2.17465037e+03 3.19173708e+03 1.55241618e+03 | -2.17465037e+03 3.19173708e+03 1.55241618e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn, PBC = FTT (Configuration in file "config-Sn-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4317.1501296709675 2^p V(r_1,...,r_N) = 4317.1501296710085 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.27023784e+02 1.23641758e+03 -1.13297619e+03 | -8.27023784e+02 1.23641758e+03 -1.13297619e+03 1 1.14865247e+03 -1.09246012e+03 4.53526413e+02 | 1.14865247e+03 -1.09246012e+03 4.53526413e+02 2 1.68710161e+03 1.90663409e+03 -8.48046811e+02 | 1.68710161e+03 1.90663409e+03 -8.48046811e+02 3 -2.00873030e+03 -2.05059155e+03 1.52749659e+03 | -2.00873030e+03 -2.05059155e+03 1.52749659e+03 4 -8.27023784e+02 1.23641758e+03 -1.13297619e+03 | -8.27023784e+02 1.23641758e+03 -1.13297619e+03 5 1.14865247e+03 -1.09246012e+03 4.53526413e+02 | 1.14865247e+03 -1.09246012e+03 4.53526413e+02 6 1.68710161e+03 1.90663409e+03 -8.48046811e+02 | 1.68710161e+03 1.90663409e+03 -8.48046811e+02 7 -2.00873030e+03 -2.05059155e+03 1.52749659e+03 | -2.00873030e+03 -2.05059155e+03 1.52749659e+03 8 -8.27023784e+02 1.23641758e+03 -1.13297619e+03 | -8.27023784e+02 1.23641758e+03 -1.13297619e+03 9 1.14865247e+03 -1.09246012e+03 4.53526413e+02 | 1.14865247e+03 -1.09246012e+03 4.53526413e+02 10 1.68710161e+03 1.90663409e+03 -8.48046811e+02 | 1.68710161e+03 1.90663409e+03 -8.48046811e+02 11 -2.00873030e+03 -2.05059155e+03 1.52749659e+03 | -2.00873030e+03 -2.05059155e+03 1.52749659e+03 12 -8.27023784e+02 1.23641758e+03 -1.13297619e+03 | -8.27023784e+02 1.23641758e+03 -1.13297619e+03 13 1.14865247e+03 -1.09246012e+03 4.53526413e+02 | 1.14865247e+03 -1.09246012e+03 4.53526413e+02 14 1.68710161e+03 1.90663409e+03 -8.48046811e+02 | 1.68710161e+03 1.90663409e+03 -8.48046811e+02 15 -2.00873030e+03 -2.05059155e+03 1.52749659e+03 | -2.00873030e+03 -2.05059155e+03 1.52749659e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn, PBC = FTF (Configuration in file "config-Sn-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1731.3540835344863 2^p V(r_1,...,r_N) = 1731.3540835344872 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.55784956e+02 -1.97301302e+03 -2.53144752e+03 | -3.55784956e+02 -1.97301302e+03 -2.53144752e+03 1 1.21038246e+03 -4.25910930e+02 -8.48696879e+02 | 1.21038246e+03 -4.25910930e+02 -8.48696879e+02 2 3.36272060e+02 2.97918596e+02 7.46840015e+02 | 3.36272060e+02 2.97918596e+02 7.46840015e+02 3 -1.19086957e+03 2.10100536e+03 2.63330438e+03 | -1.19086957e+03 2.10100536e+03 2.63330438e+03 4 -3.55784956e+02 -1.97301302e+03 -2.53144752e+03 | -3.55784956e+02 -1.97301302e+03 -2.53144752e+03 5 1.21038246e+03 -4.25910930e+02 -8.48696879e+02 | 1.21038246e+03 -4.25910930e+02 -8.48696879e+02 6 3.36272060e+02 2.97918596e+02 7.46840015e+02 | 3.36272060e+02 2.97918596e+02 7.46840015e+02 7 -1.19086957e+03 2.10100536e+03 2.63330438e+03 | -1.19086957e+03 2.10100536e+03 2.63330438e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sn, PBC = FFT (Configuration in file "config-Sn-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3342.038071848349 2^p V(r_1,...,r_N) = 3342.038071848345 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.46174806e+03 -9.25562466e+02 9.74192223e+02 | -2.46174806e+03 -9.25562466e+02 9.74192223e+02 1 1.74382618e+03 2.31936459e+03 -2.25892980e+03 | 1.74382618e+03 2.31936459e+03 -2.25892980e+03 2 3.55928492e+03 -4.88729551e+03 9.17380516e+02 | 3.55928492e+03 -4.88729551e+03 9.17380516e+02 3 -2.84136304e+03 3.49349339e+03 3.67357058e+02 | -2.84136304e+03 3.49349339e+03 3.67357058e+02 4 -2.46174806e+03 -9.25562466e+02 9.74192223e+02 | -2.46174806e+03 -9.25562466e+02 9.74192223e+02 5 1.74382618e+03 2.31936459e+03 -2.25892980e+03 | 1.74382618e+03 2.31936459e+03 -2.25892980e+03 6 3.55928492e+03 -4.88729551e+03 9.17380516e+02 | 3.55928492e+03 -4.88729551e+03 9.17380516e+02 7 -2.84136304e+03 3.49349339e+03 3.67357058e+02 | -2.84136304e+03 3.49349339e+03 3.67357058e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sr, PBC = TTT (Configuration in file "config-Sr-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 104429.58785982252 2^p V(r_1,...,r_N) = 104429.58785983178 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.81273162e+04 9.10763019e+03 -1.96964127e+04 | -1.81273162e+04 9.10763019e+03 -1.96964127e+04 1 4.59991210e+03 -2.17757303e+03 -1.22231214e+04 | 4.59991210e+03 -2.17757303e+03 -1.22231214e+04 2 2.31223442e+04 9.44800636e+03 2.46333320e+04 | 2.31223442e+04 9.44800636e+03 2.46333320e+04 3 -9.59494010e+03 -1.63780635e+04 7.28620208e+03 | -9.59494010e+03 -1.63780635e+04 7.28620208e+03 4 -1.81273162e+04 9.10763019e+03 -1.96964127e+04 | -1.81273162e+04 9.10763019e+03 -1.96964127e+04 5 4.59991210e+03 -2.17757303e+03 -1.22231214e+04 | 4.59991210e+03 -2.17757303e+03 -1.22231214e+04 6 2.31223442e+04 9.44800636e+03 2.46333320e+04 | 2.31223442e+04 9.44800636e+03 2.46333320e+04 7 -9.59494010e+03 -1.63780635e+04 7.28620208e+03 | -9.59494010e+03 -1.63780635e+04 7.28620208e+03 8 -1.81273162e+04 9.10763019e+03 -1.96964127e+04 | -1.81273162e+04 9.10763019e+03 -1.96964127e+04 9 4.59991210e+03 -2.17757303e+03 -1.22231214e+04 | 4.59991210e+03 -2.17757303e+03 -1.22231214e+04 10 2.31223442e+04 9.44800636e+03 2.46333320e+04 | 2.31223442e+04 9.44800636e+03 2.46333320e+04 11 -9.59494010e+03 -1.63780635e+04 7.28620208e+03 | -9.59494010e+03 -1.63780635e+04 7.28620208e+03 12 -1.81273162e+04 9.10763019e+03 -1.96964127e+04 | -1.81273162e+04 9.10763019e+03 -1.96964127e+04 13 4.59991210e+03 -2.17757303e+03 -1.22231214e+04 | 4.59991210e+03 -2.17757303e+03 -1.22231214e+04 14 2.31223442e+04 9.44800636e+03 2.46333320e+04 | 2.31223442e+04 9.44800636e+03 2.46333320e+04 15 -9.59494010e+03 -1.63780635e+04 7.28620208e+03 | -9.59494010e+03 -1.63780635e+04 7.28620208e+03 16 -1.81273162e+04 9.10763019e+03 -1.96964127e+04 | -1.81273162e+04 9.10763019e+03 -1.96964127e+04 17 4.59991210e+03 -2.17757303e+03 -1.22231214e+04 | 4.59991210e+03 -2.17757303e+03 -1.22231214e+04 18 2.31223442e+04 9.44800636e+03 2.46333320e+04 | 2.31223442e+04 9.44800636e+03 2.46333320e+04 19 -9.59494010e+03 -1.63780635e+04 7.28620208e+03 | -9.59494010e+03 -1.63780635e+04 7.28620208e+03 20 -1.81273162e+04 9.10763019e+03 -1.96964127e+04 | -1.81273162e+04 9.10763019e+03 -1.96964127e+04 21 4.59991210e+03 -2.17757303e+03 -1.22231214e+04 | 4.59991210e+03 -2.17757303e+03 -1.22231214e+04 22 2.31223442e+04 9.44800636e+03 2.46333320e+04 | 2.31223442e+04 9.44800636e+03 2.46333320e+04 23 -9.59494010e+03 -1.63780635e+04 7.28620208e+03 | -9.59494010e+03 -1.63780635e+04 7.28620208e+03 24 -1.81273162e+04 9.10763019e+03 -1.96964127e+04 | -1.81273162e+04 9.10763019e+03 -1.96964127e+04 25 4.59991210e+03 -2.17757303e+03 -1.22231214e+04 | 4.59991210e+03 -2.17757303e+03 -1.22231214e+04 26 2.31223442e+04 9.44800636e+03 2.46333320e+04 | 2.31223442e+04 9.44800636e+03 2.46333320e+04 27 -9.59494010e+03 -1.63780635e+04 7.28620208e+03 | -9.59494010e+03 -1.63780635e+04 7.28620208e+03 28 -1.81273162e+04 9.10763019e+03 -1.96964127e+04 | -1.81273162e+04 9.10763019e+03 -1.96964127e+04 29 4.59991210e+03 -2.17757303e+03 -1.22231214e+04 | 4.59991210e+03 -2.17757303e+03 -1.22231214e+04 30 2.31223442e+04 9.44800636e+03 2.46333320e+04 | 2.31223442e+04 9.44800636e+03 2.46333320e+04 31 -9.59494010e+03 -1.63780635e+04 7.28620208e+03 | -9.59494010e+03 -1.63780635e+04 7.28620208e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sr, PBC = TTF (Configuration in file "config-Sr-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 54999.35586991518 2^p V(r_1,...,r_N) = 54999.35586991484 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.50176666e+04 -1.01316621e+04 -3.48622505e+04 | 2.50176666e+04 -1.01316621e+04 -3.48622505e+04 1 -4.11114761e+03 4.33670543e+03 -1.24403095e+04 | -4.11114761e+03 4.33670543e+03 -1.24403095e+04 2 -2.58931882e+04 -9.67934657e+03 2.63896936e+04 | -2.58931882e+04 -9.67934657e+03 2.63896936e+04 3 4.98666925e+03 1.54743032e+04 2.09128664e+04 | 4.98666925e+03 1.54743032e+04 2.09128664e+04 4 2.50176666e+04 -1.01316621e+04 -3.48622505e+04 | 2.50176666e+04 -1.01316621e+04 -3.48622505e+04 5 -4.11114761e+03 4.33670543e+03 -1.24403095e+04 | -4.11114761e+03 4.33670543e+03 -1.24403095e+04 6 -2.58931882e+04 -9.67934657e+03 2.63896936e+04 | -2.58931882e+04 -9.67934657e+03 2.63896936e+04 7 4.98666925e+03 1.54743032e+04 2.09128664e+04 | 4.98666925e+03 1.54743032e+04 2.09128664e+04 8 2.50176666e+04 -1.01316621e+04 -3.48622505e+04 | 2.50176666e+04 -1.01316621e+04 -3.48622505e+04 9 -4.11114761e+03 4.33670543e+03 -1.24403095e+04 | -4.11114761e+03 4.33670543e+03 -1.24403095e+04 10 -2.58931882e+04 -9.67934657e+03 2.63896936e+04 | -2.58931882e+04 -9.67934657e+03 2.63896936e+04 11 4.98666925e+03 1.54743032e+04 2.09128664e+04 | 4.98666925e+03 1.54743032e+04 2.09128664e+04 12 2.50176666e+04 -1.01316621e+04 -3.48622505e+04 | 2.50176666e+04 -1.01316621e+04 -3.48622505e+04 13 -4.11114761e+03 4.33670543e+03 -1.24403095e+04 | -4.11114761e+03 4.33670543e+03 -1.24403095e+04 14 -2.58931882e+04 -9.67934657e+03 2.63896936e+04 | -2.58931882e+04 -9.67934657e+03 2.63896936e+04 15 4.98666925e+03 1.54743032e+04 2.09128664e+04 | 4.98666925e+03 1.54743032e+04 2.09128664e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sr, PBC = TFT (Configuration in file "config-Sr-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 29238.98463651396 2^p V(r_1,...,r_N) = 29238.98463651402 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.32247152e+03 -5.53300161e+03 1.39750125e+04 | 8.32247152e+03 -5.53300161e+03 1.39750125e+04 1 -1.92929653e+03 3.81323297e+03 -6.67680282e+03 | -1.92929653e+03 3.81323297e+03 -6.67680282e+03 2 -1.00997882e+04 -4.62519817e+03 -1.00230473e+04 | -1.00997882e+04 -4.62519817e+03 -1.00230473e+04 3 3.70661320e+03 6.34496681e+03 2.72483760e+03 | 3.70661320e+03 6.34496681e+03 2.72483760e+03 4 8.32247152e+03 -5.53300161e+03 1.39750125e+04 | 8.32247152e+03 -5.53300161e+03 1.39750125e+04 5 -1.92929653e+03 3.81323297e+03 -6.67680282e+03 | -1.92929653e+03 3.81323297e+03 -6.67680282e+03 6 -1.00997882e+04 -4.62519817e+03 -1.00230473e+04 | -1.00997882e+04 -4.62519817e+03 -1.00230473e+04 7 3.70661320e+03 6.34496681e+03 2.72483760e+03 | 3.70661320e+03 6.34496681e+03 2.72483760e+03 8 8.32247152e+03 -5.53300161e+03 1.39750125e+04 | 8.32247152e+03 -5.53300161e+03 1.39750125e+04 9 -1.92929653e+03 3.81323297e+03 -6.67680282e+03 | -1.92929653e+03 3.81323297e+03 -6.67680282e+03 10 -1.00997882e+04 -4.62519817e+03 -1.00230473e+04 | -1.00997882e+04 -4.62519817e+03 -1.00230473e+04 11 3.70661320e+03 6.34496681e+03 2.72483760e+03 | 3.70661320e+03 6.34496681e+03 2.72483760e+03 12 8.32247152e+03 -5.53300161e+03 1.39750125e+04 | 8.32247152e+03 -5.53300161e+03 1.39750125e+04 13 -1.92929653e+03 3.81323297e+03 -6.67680282e+03 | -1.92929653e+03 3.81323297e+03 -6.67680282e+03 14 -1.00997882e+04 -4.62519817e+03 -1.00230473e+04 | -1.00997882e+04 -4.62519817e+03 -1.00230473e+04 15 3.70661320e+03 6.34496681e+03 2.72483760e+03 | 3.70661320e+03 6.34496681e+03 2.72483760e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sr, PBC = TFF (Configuration in file "config-Sr-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 21632.770383416268 2^p V(r_1,...,r_N) = 21632.7703834163 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.30295221e+03 -3.40963961e+04 -2.12587360e+04 | 2.30295221e+03 -3.40963961e+04 -2.12587360e+04 1 -4.06525489e+03 1.18234119e+04 -8.53923542e+03 | -4.06525489e+03 1.18234119e+04 -8.53923542e+03 2 6.71178679e+03 -9.38551672e+03 7.13472741e+03 | 6.71178679e+03 -9.38551672e+03 7.13472741e+03 3 -4.94948410e+03 3.16585009e+04 2.26632440e+04 | -4.94948410e+03 3.16585009e+04 2.26632440e+04 4 2.30295221e+03 -3.40963961e+04 -2.12587360e+04 | 2.30295221e+03 -3.40963961e+04 -2.12587360e+04 5 -4.06525489e+03 1.18234119e+04 -8.53923542e+03 | -4.06525489e+03 1.18234119e+04 -8.53923542e+03 6 6.71178679e+03 -9.38551672e+03 7.13472741e+03 | 6.71178679e+03 -9.38551672e+03 7.13472741e+03 7 -4.94948410e+03 3.16585009e+04 2.26632440e+04 | -4.94948410e+03 3.16585009e+04 2.26632440e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sr, PBC = FTT (Configuration in file "config-Sr-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 32839.181061225696 2^p V(r_1,...,r_N) = 32839.18106122577 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.05963450e+04 -1.40241066e+04 1.28982592e+04 | -1.05963450e+04 -1.40241066e+04 1.28982592e+04 1 1.30591953e+04 4.86489166e+03 -7.60146004e+03 | 1.30591953e+04 4.86489166e+03 -7.60146004e+03 2 7.36271379e+03 -4.63516256e+03 -9.45573783e+01 | 7.36271379e+03 -4.63516256e+03 -9.45573783e+01 3 -9.82556409e+03 1.37943775e+04 -5.20224183e+03 | -9.82556409e+03 1.37943775e+04 -5.20224183e+03 4 -1.05963450e+04 -1.40241066e+04 1.28982592e+04 | -1.05963450e+04 -1.40241066e+04 1.28982592e+04 5 1.30591953e+04 4.86489166e+03 -7.60146004e+03 | 1.30591953e+04 4.86489166e+03 -7.60146004e+03 6 7.36271379e+03 -4.63516256e+03 -9.45573783e+01 | 7.36271379e+03 -4.63516256e+03 -9.45573783e+01 7 -9.82556409e+03 1.37943775e+04 -5.20224183e+03 | -9.82556409e+03 1.37943775e+04 -5.20224183e+03 8 -1.05963450e+04 -1.40241066e+04 1.28982592e+04 | -1.05963450e+04 -1.40241066e+04 1.28982592e+04 9 1.30591953e+04 4.86489166e+03 -7.60146004e+03 | 1.30591953e+04 4.86489166e+03 -7.60146004e+03 10 7.36271379e+03 -4.63516256e+03 -9.45573783e+01 | 7.36271379e+03 -4.63516256e+03 -9.45573783e+01 11 -9.82556409e+03 1.37943775e+04 -5.20224183e+03 | -9.82556409e+03 1.37943775e+04 -5.20224183e+03 12 -1.05963450e+04 -1.40241066e+04 1.28982592e+04 | -1.05963450e+04 -1.40241066e+04 1.28982592e+04 13 1.30591953e+04 4.86489166e+03 -7.60146004e+03 | 1.30591953e+04 4.86489166e+03 -7.60146004e+03 14 7.36271379e+03 -4.63516256e+03 -9.45573783e+01 | 7.36271379e+03 -4.63516256e+03 -9.45573783e+01 15 -9.82556409e+03 1.37943775e+04 -5.20224183e+03 | -9.82556409e+03 1.37943775e+04 -5.20224183e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sr, PBC = FTF (Configuration in file "config-Sr-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13105.733408500619 2^p V(r_1,...,r_N) = 13105.733408500642 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.85834685e+04 1.73632238e+04 -1.95907888e+03 | -1.85834685e+04 1.73632238e+04 -1.95907888e+03 1 2.05392610e+04 -1.62924519e+04 -6.18727273e+03 | 2.05392610e+04 -1.62924519e+04 -6.18727273e+03 2 6.67685324e+03 -4.35444711e+03 2.04103431e+03 | 6.67685324e+03 -4.35444711e+03 2.04103431e+03 3 -8.63264565e+03 3.28367527e+03 6.10531730e+03 | -8.63264565e+03 3.28367527e+03 6.10531730e+03 4 -1.85834685e+04 1.73632238e+04 -1.95907888e+03 | -1.85834685e+04 1.73632238e+04 -1.95907888e+03 5 2.05392610e+04 -1.62924519e+04 -6.18727273e+03 | 2.05392610e+04 -1.62924519e+04 -6.18727273e+03 6 6.67685324e+03 -4.35444711e+03 2.04103431e+03 | 6.67685324e+03 -4.35444711e+03 2.04103431e+03 7 -8.63264565e+03 3.28367527e+03 6.10531730e+03 | -8.63264565e+03 3.28367527e+03 6.10531730e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Sr, PBC = FFT (Configuration in file "config-Sr-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 21013.89550068031 2^p V(r_1,...,r_N) = 21013.895500680308 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.37301720e+04 -1.56834592e+04 -1.82704721e+04 | -3.37301720e+04 -1.56834592e+04 -1.82704721e+04 1 1.52552855e+04 1.73460101e+04 -9.51014571e+03 | 1.52552855e+04 1.73460101e+04 -9.51014571e+03 2 2.44893630e+04 -8.94792710e+03 2.34201171e+04 | 2.44893630e+04 -8.94792710e+03 2.34201171e+04 3 -6.01447649e+03 7.28537621e+03 4.36050070e+03 | -6.01447649e+03 7.28537621e+03 4.36050070e+03 4 -3.37301720e+04 -1.56834592e+04 -1.82704721e+04 | -3.37301720e+04 -1.56834592e+04 -1.82704721e+04 5 1.52552855e+04 1.73460101e+04 -9.51014571e+03 | 1.52552855e+04 1.73460101e+04 -9.51014571e+03 6 2.44893630e+04 -8.94792710e+03 2.34201171e+04 | 2.44893630e+04 -8.94792710e+03 2.34201171e+04 7 -6.01447649e+03 7.28537621e+03 4.36050070e+03 | -6.01447649e+03 7.28537621e+03 4.36050070e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TTT (Configuration in file "config-Ta-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2001930.1641971904 2^p V(r_1,...,r_N) = 2001930.1641972577 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.37580621e+05 -2.78973005e+05 -2.56424942e+05 | -2.37580621e+05 -2.78973005e+05 -2.56424942e+05 1 4.47912071e+05 5.58382685e+05 -7.37557911e+05 | 4.47912071e+05 5.58382685e+05 -7.37557911e+05 2 3.17410742e+05 -5.97758113e+05 5.02824131e+05 | 3.17410742e+05 -5.97758113e+05 5.02824131e+05 3 -5.27742191e+05 3.18348433e+05 4.91158723e+05 | -5.27742191e+05 3.18348433e+05 4.91158723e+05 4 -2.37580621e+05 -2.78973005e+05 -2.56424942e+05 | -2.37580621e+05 -2.78973005e+05 -2.56424942e+05 5 4.47912071e+05 5.58382685e+05 -7.37557911e+05 | 4.47912071e+05 5.58382685e+05 -7.37557911e+05 6 3.17410742e+05 -5.97758113e+05 5.02824131e+05 | 3.17410742e+05 -5.97758113e+05 5.02824131e+05 7 -5.27742191e+05 3.18348433e+05 4.91158723e+05 | -5.27742191e+05 3.18348433e+05 4.91158723e+05 8 -2.37580621e+05 -2.78973005e+05 -2.56424942e+05 | -2.37580621e+05 -2.78973005e+05 -2.56424942e+05 9 4.47912071e+05 5.58382685e+05 -7.37557911e+05 | 4.47912071e+05 5.58382685e+05 -7.37557911e+05 10 3.17410742e+05 -5.97758113e+05 5.02824131e+05 | 3.17410742e+05 -5.97758113e+05 5.02824131e+05 11 -5.27742191e+05 3.18348433e+05 4.91158723e+05 | -5.27742191e+05 3.18348433e+05 4.91158723e+05 12 -2.37580621e+05 -2.78973005e+05 -2.56424942e+05 | -2.37580621e+05 -2.78973005e+05 -2.56424942e+05 13 4.47912071e+05 5.58382685e+05 -7.37557911e+05 | 4.47912071e+05 5.58382685e+05 -7.37557911e+05 14 3.17410742e+05 -5.97758113e+05 5.02824131e+05 | 3.17410742e+05 -5.97758113e+05 5.02824131e+05 15 -5.27742191e+05 3.18348433e+05 4.91158723e+05 | -5.27742191e+05 3.18348433e+05 4.91158723e+05 16 -2.37580621e+05 -2.78973005e+05 -2.56424942e+05 | -2.37580621e+05 -2.78973005e+05 -2.56424942e+05 17 4.47912071e+05 5.58382685e+05 -7.37557911e+05 | 4.47912071e+05 5.58382685e+05 -7.37557911e+05 18 3.17410742e+05 -5.97758113e+05 5.02824131e+05 | 3.17410742e+05 -5.97758113e+05 5.02824131e+05 19 -5.27742191e+05 3.18348433e+05 4.91158723e+05 | -5.27742191e+05 3.18348433e+05 4.91158723e+05 20 -2.37580621e+05 -2.78973005e+05 -2.56424942e+05 | -2.37580621e+05 -2.78973005e+05 -2.56424942e+05 21 4.47912071e+05 5.58382685e+05 -7.37557911e+05 | 4.47912071e+05 5.58382685e+05 -7.37557911e+05 22 3.17410742e+05 -5.97758113e+05 5.02824131e+05 | 3.17410742e+05 -5.97758113e+05 5.02824131e+05 23 -5.27742191e+05 3.18348433e+05 4.91158723e+05 | -5.27742191e+05 3.18348433e+05 4.91158723e+05 24 -2.37580621e+05 -2.78973005e+05 -2.56424942e+05 | -2.37580621e+05 -2.78973005e+05 -2.56424942e+05 25 4.47912071e+05 5.58382685e+05 -7.37557911e+05 | 4.47912071e+05 5.58382685e+05 -7.37557911e+05 26 3.17410742e+05 -5.97758113e+05 5.02824131e+05 | 3.17410742e+05 -5.97758113e+05 5.02824131e+05 27 -5.27742191e+05 3.18348433e+05 4.91158723e+05 | -5.27742191e+05 3.18348433e+05 4.91158723e+05 28 -2.37580621e+05 -2.78973005e+05 -2.56424942e+05 | -2.37580621e+05 -2.78973005e+05 -2.56424942e+05 29 4.47912071e+05 5.58382685e+05 -7.37557911e+05 | 4.47912071e+05 5.58382685e+05 -7.37557911e+05 30 3.17410742e+05 -5.97758113e+05 5.02824131e+05 | 3.17410742e+05 -5.97758113e+05 5.02824131e+05 31 -5.27742191e+05 3.18348433e+05 4.91158723e+05 | -5.27742191e+05 3.18348433e+05 4.91158723e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TTF (Configuration in file "config-Ta-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 304388.60330636334 2^p V(r_1,...,r_N) = 304388.603306362 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.75052608e+05 -4.66795229e+04 -1.38736036e+05 | -1.75052608e+05 -4.66795229e+04 -1.38736036e+05 1 7.01820837e+04 1.43627976e+05 -9.06506247e+04 | 7.01820837e+04 1.43627976e+05 -9.06506247e+04 2 1.37518483e+05 -9.66174380e+04 1.87449449e+05 | 1.37518483e+05 -9.66174380e+04 1.87449449e+05 3 -3.26479592e+04 -3.31014995e+02 4.19372112e+04 | -3.26479592e+04 -3.31014995e+02 4.19372112e+04 4 -1.75052608e+05 -4.66795229e+04 -1.38736036e+05 | -1.75052608e+05 -4.66795229e+04 -1.38736036e+05 5 7.01820837e+04 1.43627976e+05 -9.06506247e+04 | 7.01820837e+04 1.43627976e+05 -9.06506247e+04 6 1.37518483e+05 -9.66174380e+04 1.87449449e+05 | 1.37518483e+05 -9.66174380e+04 1.87449449e+05 7 -3.26479592e+04 -3.31014995e+02 4.19372112e+04 | -3.26479592e+04 -3.31014995e+02 4.19372112e+04 8 -1.75052608e+05 -4.66795229e+04 -1.38736036e+05 | -1.75052608e+05 -4.66795229e+04 -1.38736036e+05 9 7.01820837e+04 1.43627976e+05 -9.06506247e+04 | 7.01820837e+04 1.43627976e+05 -9.06506247e+04 10 1.37518483e+05 -9.66174380e+04 1.87449449e+05 | 1.37518483e+05 -9.66174380e+04 1.87449449e+05 11 -3.26479592e+04 -3.31014995e+02 4.19372112e+04 | -3.26479592e+04 -3.31014995e+02 4.19372112e+04 12 -1.75052608e+05 -4.66795229e+04 -1.38736036e+05 | -1.75052608e+05 -4.66795229e+04 -1.38736036e+05 13 7.01820837e+04 1.43627976e+05 -9.06506247e+04 | 7.01820837e+04 1.43627976e+05 -9.06506247e+04 14 1.37518483e+05 -9.66174380e+04 1.87449449e+05 | 1.37518483e+05 -9.66174380e+04 1.87449449e+05 15 -3.26479592e+04 -3.31014995e+02 4.19372112e+04 | -3.26479592e+04 -3.31014995e+02 4.19372112e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TFT (Configuration in file "config-Ta-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 305353.29978063965 2^p V(r_1,...,r_N) = 305353.2997806389 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.07588750e+05 -8.88980813e+04 1.83724561e+05 | -1.07588750e+05 -8.88980813e+04 1.83724561e+05 1 -6.41288368e+04 4.51503280e+04 -5.85209637e+04 | -6.41288368e+04 4.51503280e+04 -5.85209637e+04 2 1.71628914e+05 -6.67811249e+04 -8.17947520e+04 | 1.71628914e+05 -6.67811249e+04 -8.17947520e+04 3 8.86734751e+01 1.10528878e+05 -4.34088451e+04 | 8.86734751e+01 1.10528878e+05 -4.34088451e+04 4 -1.07588750e+05 -8.88980813e+04 1.83724561e+05 | -1.07588750e+05 -8.88980813e+04 1.83724561e+05 5 -6.41288368e+04 4.51503280e+04 -5.85209637e+04 | -6.41288368e+04 4.51503280e+04 -5.85209637e+04 6 1.71628914e+05 -6.67811249e+04 -8.17947520e+04 | 1.71628914e+05 -6.67811249e+04 -8.17947520e+04 7 8.86734751e+01 1.10528878e+05 -4.34088451e+04 | 8.86734751e+01 1.10528878e+05 -4.34088451e+04 8 -1.07588750e+05 -8.88980813e+04 1.83724561e+05 | -1.07588750e+05 -8.88980813e+04 1.83724561e+05 9 -6.41288368e+04 4.51503280e+04 -5.85209637e+04 | -6.41288368e+04 4.51503280e+04 -5.85209637e+04 10 1.71628914e+05 -6.67811249e+04 -8.17947520e+04 | 1.71628914e+05 -6.67811249e+04 -8.17947520e+04 11 8.86734751e+01 1.10528878e+05 -4.34088451e+04 | 8.86734751e+01 1.10528878e+05 -4.34088451e+04 12 -1.07588750e+05 -8.88980813e+04 1.83724561e+05 | -1.07588750e+05 -8.88980813e+04 1.83724561e+05 13 -6.41288368e+04 4.51503280e+04 -5.85209637e+04 | -6.41288368e+04 4.51503280e+04 -5.85209637e+04 14 1.71628914e+05 -6.67811249e+04 -8.17947520e+04 | 1.71628914e+05 -6.67811249e+04 -8.17947520e+04 15 8.86734751e+01 1.10528878e+05 -4.34088451e+04 | 8.86734751e+01 1.10528878e+05 -4.34088451e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = TFF (Configuration in file "config-Ta-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 68519.37245855345 2^p V(r_1,...,r_N) = 68519.3724585534 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.71410739e+04 -3.06119957e+04 -8.37053571e+04 | -5.71410739e+04 -3.06119957e+04 -8.37053571e+04 1 -9.28808339e+03 1.58812158e+04 -2.11786891e+04 | -9.28808339e+03 1.58812158e+04 -2.11786891e+04 2 9.83220583e+04 -4.82926555e+04 6.45535485e+04 | 9.83220583e+04 -4.82926555e+04 6.45535485e+04 3 -3.18929010e+04 6.30234354e+04 4.03304977e+04 | -3.18929010e+04 6.30234354e+04 4.03304977e+04 4 -5.71410739e+04 -3.06119957e+04 -8.37053571e+04 | -5.71410739e+04 -3.06119957e+04 -8.37053571e+04 5 -9.28808339e+03 1.58812158e+04 -2.11786891e+04 | -9.28808339e+03 1.58812158e+04 -2.11786891e+04 6 9.83220583e+04 -4.82926555e+04 6.45535485e+04 | 9.83220583e+04 -4.82926555e+04 6.45535485e+04 7 -3.18929010e+04 6.30234354e+04 4.03304977e+04 | -3.18929010e+04 6.30234354e+04 4.03304977e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FTT (Configuration in file "config-Ta-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 180299.46145980287 2^p V(r_1,...,r_N) = 180299.46145980136 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.39341494e+04 5.60583930e+04 6.21697884e+04 | -3.39341494e+04 5.60583930e+04 6.21697884e+04 1 3.49249184e+04 5.61406880e+04 -3.81213469e+04 | 3.49249184e+04 5.61406880e+04 -3.81213469e+04 2 3.01999101e+04 -5.03783484e+04 5.13131461e+04 | 3.01999101e+04 -5.03783484e+04 5.13131461e+04 3 -3.11906791e+04 -6.18207326e+04 -7.53615876e+04 | -3.11906791e+04 -6.18207326e+04 -7.53615876e+04 4 -3.39341494e+04 5.60583930e+04 6.21697884e+04 | -3.39341494e+04 5.60583930e+04 6.21697884e+04 5 3.49249184e+04 5.61406880e+04 -3.81213469e+04 | 3.49249184e+04 5.61406880e+04 -3.81213469e+04 6 3.01999101e+04 -5.03783484e+04 5.13131461e+04 | 3.01999101e+04 -5.03783484e+04 5.13131461e+04 7 -3.11906791e+04 -6.18207326e+04 -7.53615876e+04 | -3.11906791e+04 -6.18207326e+04 -7.53615876e+04 8 -3.39341494e+04 5.60583930e+04 6.21697884e+04 | -3.39341494e+04 5.60583930e+04 6.21697884e+04 9 3.49249184e+04 5.61406880e+04 -3.81213469e+04 | 3.49249184e+04 5.61406880e+04 -3.81213469e+04 10 3.01999101e+04 -5.03783484e+04 5.13131461e+04 | 3.01999101e+04 -5.03783484e+04 5.13131461e+04 11 -3.11906791e+04 -6.18207326e+04 -7.53615876e+04 | -3.11906791e+04 -6.18207326e+04 -7.53615876e+04 12 -3.39341494e+04 5.60583930e+04 6.21697884e+04 | -3.39341494e+04 5.60583930e+04 6.21697884e+04 13 3.49249184e+04 5.61406880e+04 -3.81213469e+04 | 3.49249184e+04 5.61406880e+04 -3.81213469e+04 14 3.01999101e+04 -5.03783484e+04 5.13131461e+04 | 3.01999101e+04 -5.03783484e+04 5.13131461e+04 15 -3.11906791e+04 -6.18207326e+04 -7.53615876e+04 | -3.11906791e+04 -6.18207326e+04 -7.53615876e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FTF (Configuration in file "config-Ta-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 87507.40148265292 2^p V(r_1,...,r_N) = 87507.40148265289 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.56383358e+04 -5.14754874e+04 -8.81863080e+04 | -5.56383358e+04 -5.14754874e+04 -8.81863080e+04 1 4.42530242e+04 6.12471031e+04 -6.31321067e+04 | 4.42530242e+04 6.12471031e+04 -6.31321067e+04 2 4.86913529e+04 -4.41480258e+04 8.57501693e+04 | 4.86913529e+04 -4.41480258e+04 8.57501693e+04 3 -3.73060413e+04 3.43764101e+04 6.55682454e+04 | -3.73060413e+04 3.43764101e+04 6.55682454e+04 4 -5.56383358e+04 -5.14754874e+04 -8.81863080e+04 | -5.56383358e+04 -5.14754874e+04 -8.81863080e+04 5 4.42530242e+04 6.12471031e+04 -6.31321067e+04 | 4.42530242e+04 6.12471031e+04 -6.31321067e+04 6 4.86913529e+04 -4.41480258e+04 8.57501693e+04 | 4.86913529e+04 -4.41480258e+04 8.57501693e+04 7 -3.73060413e+04 3.43764101e+04 6.55682454e+04 | -3.73060413e+04 3.43764101e+04 6.55682454e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ta, PBC = FFT (Configuration in file "config-Ta-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 468138.16374029685 2^p V(r_1,...,r_N) = 468138.163740297 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.09618188e+05 -8.39971638e+05 7.85659255e+04 | -9.09618188e+05 -8.39971638e+05 7.85659255e+04 1 8.01950635e+05 9.79055088e+05 -3.59268481e+05 | 8.01950635e+05 9.79055088e+05 -3.59268481e+05 2 2.12935249e+05 -2.28742510e+05 2.97427697e+05 | 2.12935249e+05 -2.28742510e+05 2.97427697e+05 3 -1.05267696e+05 8.96590596e+04 -1.67251419e+04 | -1.05267696e+05 8.96590596e+04 -1.67251419e+04 4 -9.09618188e+05 -8.39971638e+05 7.85659255e+04 | -9.09618188e+05 -8.39971638e+05 7.85659255e+04 5 8.01950635e+05 9.79055088e+05 -3.59268481e+05 | 8.01950635e+05 9.79055088e+05 -3.59268481e+05 6 2.12935249e+05 -2.28742510e+05 2.97427697e+05 | 2.12935249e+05 -2.28742510e+05 2.97427697e+05 7 -1.05267696e+05 8.96590596e+04 -1.67251419e+04 | -1.05267696e+05 8.96590596e+04 -1.67251419e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tb, PBC = TTT (Configuration in file "config-Tb-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 919321.6939835906 2^p V(r_1,...,r_N) = 919321.6939836651 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.51390245e+05 -7.14391183e+04 -2.09247514e+05 | -2.51390245e+05 -7.14391183e+04 -2.09247514e+05 1 1.17822970e+05 1.14828990e+05 -8.61451019e+04 | 1.17822970e+05 1.14828990e+05 -8.61451019e+04 2 2.02833705e+05 -5.33037823e+04 2.42647979e+05 | 2.02833705e+05 -5.33037823e+04 2.42647979e+05 3 -6.92664294e+04 9.91391096e+03 5.27446366e+04 | -6.92664294e+04 9.91391096e+03 5.27446366e+04 4 -2.51390245e+05 -7.14391183e+04 -2.09247514e+05 | -2.51390245e+05 -7.14391183e+04 -2.09247514e+05 5 1.17822970e+05 1.14828990e+05 -8.61451019e+04 | 1.17822970e+05 1.14828990e+05 -8.61451019e+04 6 2.02833705e+05 -5.33037823e+04 2.42647979e+05 | 2.02833705e+05 -5.33037823e+04 2.42647979e+05 7 -6.92664294e+04 9.91391096e+03 5.27446366e+04 | -6.92664294e+04 9.91391096e+03 5.27446366e+04 8 -2.51390245e+05 -7.14391183e+04 -2.09247514e+05 | -2.51390245e+05 -7.14391183e+04 -2.09247514e+05 9 1.17822970e+05 1.14828990e+05 -8.61451019e+04 | 1.17822970e+05 1.14828990e+05 -8.61451019e+04 10 2.02833705e+05 -5.33037823e+04 2.42647979e+05 | 2.02833705e+05 -5.33037823e+04 2.42647979e+05 11 -6.92664294e+04 9.91391096e+03 5.27446366e+04 | -6.92664294e+04 9.91391096e+03 5.27446366e+04 12 -2.51390245e+05 -7.14391183e+04 -2.09247514e+05 | -2.51390245e+05 -7.14391183e+04 -2.09247514e+05 13 1.17822970e+05 1.14828990e+05 -8.61451019e+04 | 1.17822970e+05 1.14828990e+05 -8.61451019e+04 14 2.02833705e+05 -5.33037823e+04 2.42647979e+05 | 2.02833705e+05 -5.33037823e+04 2.42647979e+05 15 -6.92664294e+04 9.91391096e+03 5.27446366e+04 | -6.92664294e+04 9.91391096e+03 5.27446366e+04 16 -2.51390245e+05 -7.14391183e+04 -2.09247514e+05 | -2.51390245e+05 -7.14391183e+04 -2.09247514e+05 17 1.17822970e+05 1.14828990e+05 -8.61451019e+04 | 1.17822970e+05 1.14828990e+05 -8.61451019e+04 18 2.02833705e+05 -5.33037823e+04 2.42647979e+05 | 2.02833705e+05 -5.33037823e+04 2.42647979e+05 19 -6.92664294e+04 9.91391096e+03 5.27446366e+04 | -6.92664294e+04 9.91391096e+03 5.27446366e+04 20 -2.51390245e+05 -7.14391183e+04 -2.09247514e+05 | -2.51390245e+05 -7.14391183e+04 -2.09247514e+05 21 1.17822970e+05 1.14828990e+05 -8.61451019e+04 | 1.17822970e+05 1.14828990e+05 -8.61451019e+04 22 2.02833705e+05 -5.33037823e+04 2.42647979e+05 | 2.02833705e+05 -5.33037823e+04 2.42647979e+05 23 -6.92664294e+04 9.91391096e+03 5.27446366e+04 | -6.92664294e+04 9.91391096e+03 5.27446366e+04 24 -2.51390245e+05 -7.14391183e+04 -2.09247514e+05 | -2.51390245e+05 -7.14391183e+04 -2.09247514e+05 25 1.17822970e+05 1.14828990e+05 -8.61451019e+04 | 1.17822970e+05 1.14828990e+05 -8.61451019e+04 26 2.02833705e+05 -5.33037823e+04 2.42647979e+05 | 2.02833705e+05 -5.33037823e+04 2.42647979e+05 27 -6.92664294e+04 9.91391096e+03 5.27446366e+04 | -6.92664294e+04 9.91391096e+03 5.27446366e+04 28 -2.51390245e+05 -7.14391183e+04 -2.09247514e+05 | -2.51390245e+05 -7.14391183e+04 -2.09247514e+05 29 1.17822970e+05 1.14828990e+05 -8.61451019e+04 | 1.17822970e+05 1.14828990e+05 -8.61451019e+04 30 2.02833705e+05 -5.33037823e+04 2.42647979e+05 | 2.02833705e+05 -5.33037823e+04 2.42647979e+05 31 -6.92664294e+04 9.91391096e+03 5.27446366e+04 | -6.92664294e+04 9.91391096e+03 5.27446366e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tb, PBC = TTF (Configuration in file "config-Tb-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 583456.0656951433 2^p V(r_1,...,r_N) = 583456.0656951445 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.49560041e+04 -3.81927363e+05 -5.03273494e+05 | 6.49560041e+04 -3.81927363e+05 -5.03273494e+05 1 -1.09824609e+05 5.44876970e+04 -1.19057473e+05 | -1.09824609e+05 5.44876970e+04 -1.19057473e+05 2 1.27384642e+05 -1.04235187e+05 8.88788828e+04 | 1.27384642e+05 -1.04235187e+05 8.88788828e+04 3 -8.25160376e+04 4.31674853e+05 5.33452084e+05 | -8.25160376e+04 4.31674853e+05 5.33452084e+05 4 6.49560041e+04 -3.81927363e+05 -5.03273494e+05 | 6.49560041e+04 -3.81927363e+05 -5.03273494e+05 5 -1.09824609e+05 5.44876970e+04 -1.19057473e+05 | -1.09824609e+05 5.44876970e+04 -1.19057473e+05 6 1.27384642e+05 -1.04235187e+05 8.88788828e+04 | 1.27384642e+05 -1.04235187e+05 8.88788828e+04 7 -8.25160376e+04 4.31674853e+05 5.33452084e+05 | -8.25160376e+04 4.31674853e+05 5.33452084e+05 8 6.49560041e+04 -3.81927363e+05 -5.03273494e+05 | 6.49560041e+04 -3.81927363e+05 -5.03273494e+05 9 -1.09824609e+05 5.44876970e+04 -1.19057473e+05 | -1.09824609e+05 5.44876970e+04 -1.19057473e+05 10 1.27384642e+05 -1.04235187e+05 8.88788828e+04 | 1.27384642e+05 -1.04235187e+05 8.88788828e+04 11 -8.25160376e+04 4.31674853e+05 5.33452084e+05 | -8.25160376e+04 4.31674853e+05 5.33452084e+05 12 6.49560041e+04 -3.81927363e+05 -5.03273494e+05 | 6.49560041e+04 -3.81927363e+05 -5.03273494e+05 13 -1.09824609e+05 5.44876970e+04 -1.19057473e+05 | -1.09824609e+05 5.44876970e+04 -1.19057473e+05 14 1.27384642e+05 -1.04235187e+05 8.88788828e+04 | 1.27384642e+05 -1.04235187e+05 8.88788828e+04 15 -8.25160376e+04 4.31674853e+05 5.33452084e+05 | -8.25160376e+04 4.31674853e+05 5.33452084e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tb, PBC = TFT (Configuration in file "config-Tb-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 783179.9855196871 2^p V(r_1,...,r_N) = 783179.9855196933 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.13364207e+05 -1.03507934e+05 3.54621284e+05 | -2.13364207e+05 -1.03507934e+05 3.54621284e+05 1 -4.15967264e+05 2.01812987e+05 -4.21880619e+05 | -4.15967264e+05 2.01812987e+05 -4.21880619e+05 2 2.88154682e+05 -1.19821046e+05 -2.47666211e+05 | 2.88154682e+05 -1.19821046e+05 -2.47666211e+05 3 3.41176789e+05 2.15159935e+04 3.14925545e+05 | 3.41176789e+05 2.15159935e+04 3.14925545e+05 4 -2.13364207e+05 -1.03507934e+05 3.54621284e+05 | -2.13364207e+05 -1.03507934e+05 3.54621284e+05 5 -4.15967264e+05 2.01812987e+05 -4.21880619e+05 | -4.15967264e+05 2.01812987e+05 -4.21880619e+05 6 2.88154682e+05 -1.19821046e+05 -2.47666211e+05 | 2.88154682e+05 -1.19821046e+05 -2.47666211e+05 7 3.41176789e+05 2.15159935e+04 3.14925545e+05 | 3.41176789e+05 2.15159935e+04 3.14925545e+05 8 -2.13364207e+05 -1.03507934e+05 3.54621284e+05 | -2.13364207e+05 -1.03507934e+05 3.54621284e+05 9 -4.15967264e+05 2.01812987e+05 -4.21880619e+05 | -4.15967264e+05 2.01812987e+05 -4.21880619e+05 10 2.88154682e+05 -1.19821046e+05 -2.47666211e+05 | 2.88154682e+05 -1.19821046e+05 -2.47666211e+05 11 3.41176789e+05 2.15159935e+04 3.14925545e+05 | 3.41176789e+05 2.15159935e+04 3.14925545e+05 12 -2.13364207e+05 -1.03507934e+05 3.54621284e+05 | -2.13364207e+05 -1.03507934e+05 3.54621284e+05 13 -4.15967264e+05 2.01812987e+05 -4.21880619e+05 | -4.15967264e+05 2.01812987e+05 -4.21880619e+05 14 2.88154682e+05 -1.19821046e+05 -2.47666211e+05 | 2.88154682e+05 -1.19821046e+05 -2.47666211e+05 15 3.41176789e+05 2.15159935e+04 3.14925545e+05 | 3.41176789e+05 2.15159935e+04 3.14925545e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tb, PBC = TFF (Configuration in file "config-Tb-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 200495.2261619484 2^p V(r_1,...,r_N) = 200495.22616194855 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.68772171e+03 -3.61679768e+04 -1.08072965e+05 | 9.68772171e+03 -3.61679768e+04 -1.08072965e+05 1 2.03963648e+05 7.90861751e+04 -3.23083406e+05 | 2.03963648e+05 7.90861751e+04 -3.23083406e+05 2 -1.25942518e+03 -1.09084145e+05 1.74493456e+05 | -1.25942518e+03 -1.09084145e+05 1.74493456e+05 3 -2.12391944e+05 6.61659464e+04 2.56662915e+05 | -2.12391944e+05 6.61659464e+04 2.56662915e+05 4 9.68772171e+03 -3.61679768e+04 -1.08072965e+05 | 9.68772171e+03 -3.61679768e+04 -1.08072965e+05 5 2.03963648e+05 7.90861751e+04 -3.23083406e+05 | 2.03963648e+05 7.90861751e+04 -3.23083406e+05 6 -1.25942518e+03 -1.09084145e+05 1.74493456e+05 | -1.25942518e+03 -1.09084145e+05 1.74493456e+05 7 -2.12391944e+05 6.61659464e+04 2.56662915e+05 | -2.12391944e+05 6.61659464e+04 2.56662915e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tb, PBC = FTT (Configuration in file "config-Tb-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 531036.1812148769 2^p V(r_1,...,r_N) = 531036.1812148783 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.02774799e+05 3.28510722e+05 3.96339323e+05 | -1.02774799e+05 3.28510722e+05 3.96339323e+05 1 7.07075906e+04 1.74431373e+05 1.83204159e+05 | 7.07075906e+04 1.74431373e+05 1.83204159e+05 2 5.91444831e+04 -1.50718101e+05 -2.19979442e+05 | 5.91444831e+04 -1.50718101e+05 -2.19979442e+05 3 -2.70772746e+04 -3.52223994e+05 -3.59564040e+05 | -2.70772746e+04 -3.52223994e+05 -3.59564040e+05 4 -1.02774799e+05 3.28510722e+05 3.96339323e+05 | -1.02774799e+05 3.28510722e+05 3.96339323e+05 5 7.07075906e+04 1.74431373e+05 1.83204159e+05 | 7.07075906e+04 1.74431373e+05 1.83204159e+05 6 5.91444831e+04 -1.50718101e+05 -2.19979442e+05 | 5.91444831e+04 -1.50718101e+05 -2.19979442e+05 7 -2.70772746e+04 -3.52223994e+05 -3.59564040e+05 | -2.70772746e+04 -3.52223994e+05 -3.59564040e+05 8 -1.02774799e+05 3.28510722e+05 3.96339323e+05 | -1.02774799e+05 3.28510722e+05 3.96339323e+05 9 7.07075906e+04 1.74431373e+05 1.83204159e+05 | 7.07075906e+04 1.74431373e+05 1.83204159e+05 10 5.91444831e+04 -1.50718101e+05 -2.19979442e+05 | 5.91444831e+04 -1.50718101e+05 -2.19979442e+05 11 -2.70772746e+04 -3.52223994e+05 -3.59564040e+05 | -2.70772746e+04 -3.52223994e+05 -3.59564040e+05 12 -1.02774799e+05 3.28510722e+05 3.96339323e+05 | -1.02774799e+05 3.28510722e+05 3.96339323e+05 13 7.07075906e+04 1.74431373e+05 1.83204159e+05 | 7.07075906e+04 1.74431373e+05 1.83204159e+05 14 5.91444831e+04 -1.50718101e+05 -2.19979442e+05 | 5.91444831e+04 -1.50718101e+05 -2.19979442e+05 15 -2.70772746e+04 -3.52223994e+05 -3.59564040e+05 | -2.70772746e+04 -3.52223994e+05 -3.59564040e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tb, PBC = FTF (Configuration in file "config-Tb-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 245226.9965907395 2^p V(r_1,...,r_N) = 245226.99659073955 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.15359654e+05 -2.83312379e+05 -1.87549208e+05 | -3.15359654e+05 -2.83312379e+05 -1.87549208e+05 1 2.00489566e+05 2.93321119e+05 -1.71922094e+05 | 2.00489566e+05 2.93321119e+05 -1.71922094e+05 2 1.89847310e+05 -1.24463718e+05 2.19759719e+05 | 1.89847310e+05 -1.24463718e+05 2.19759719e+05 3 -7.49772216e+04 1.14454978e+05 1.39711582e+05 | -7.49772216e+04 1.14454978e+05 1.39711582e+05 4 -3.15359654e+05 -2.83312379e+05 -1.87549208e+05 | -3.15359654e+05 -2.83312379e+05 -1.87549208e+05 5 2.00489566e+05 2.93321119e+05 -1.71922094e+05 | 2.00489566e+05 2.93321119e+05 -1.71922094e+05 6 1.89847310e+05 -1.24463718e+05 2.19759719e+05 | 1.89847310e+05 -1.24463718e+05 2.19759719e+05 7 -7.49772216e+04 1.14454978e+05 1.39711582e+05 | -7.49772216e+04 1.14454978e+05 1.39711582e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tb, PBC = FFT (Configuration in file "config-Tb-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 163382.15753982344 2^p V(r_1,...,r_N) = 163382.15753982344 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.08026656e+05 -2.00513755e+05 -4.99776279e+04 | -2.08026656e+05 -2.00513755e+05 -4.99776279e+04 1 2.46798320e+05 1.86346676e+05 -1.43164363e+04 | 2.46798320e+05 1.86346676e+05 -1.43164363e+04 2 3.26992198e+04 -7.03551013e+04 -4.24063165e+04 | 3.26992198e+04 -7.03551013e+04 -4.24063165e+04 3 -7.14708836e+04 8.45221798e+04 1.06700381e+05 | -7.14708836e+04 8.45221798e+04 1.06700381e+05 4 -2.08026656e+05 -2.00513755e+05 -4.99776279e+04 | -2.08026656e+05 -2.00513755e+05 -4.99776279e+04 5 2.46798320e+05 1.86346676e+05 -1.43164363e+04 | 2.46798320e+05 1.86346676e+05 -1.43164363e+04 6 3.26992198e+04 -7.03551013e+04 -4.24063165e+04 | 3.26992198e+04 -7.03551013e+04 -4.24063165e+04 7 -7.14708836e+04 8.45221798e+04 1.06700381e+05 | -7.14708836e+04 8.45221798e+04 1.06700381e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tc, PBC = TTT (Configuration in file "config-Tc-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 108652.65720312922 2^p V(r_1,...,r_N) = 108652.65720312952 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.53322054e+04 -4.12940155e+04 -2.51711154e+04 | -3.53322054e+04 -4.12940155e+04 -2.51711154e+04 1 2.99438779e+04 3.07938122e+04 -8.71325308e+03 | 2.99438779e+04 3.07938122e+04 -8.71325308e+03 2 8.63814821e+03 -7.37497536e+03 1.32037382e+04 | 8.63814821e+03 -7.37497536e+03 1.32037382e+04 3 -3.24982075e+03 1.78751787e+04 2.06806303e+04 | -3.24982075e+03 1.78751787e+04 2.06806303e+04 4 -3.53322054e+04 -4.12940155e+04 -2.51711154e+04 | -3.53322054e+04 -4.12940155e+04 -2.51711154e+04 5 2.99438779e+04 3.07938122e+04 -8.71325308e+03 | 2.99438779e+04 3.07938122e+04 -8.71325308e+03 6 8.63814821e+03 -7.37497536e+03 1.32037382e+04 | 8.63814821e+03 -7.37497536e+03 1.32037382e+04 7 -3.24982075e+03 1.78751787e+04 2.06806303e+04 | -3.24982075e+03 1.78751787e+04 2.06806303e+04 8 -3.53322054e+04 -4.12940155e+04 -2.51711154e+04 | -3.53322054e+04 -4.12940155e+04 -2.51711154e+04 9 2.99438779e+04 3.07938122e+04 -8.71325308e+03 | 2.99438779e+04 3.07938122e+04 -8.71325308e+03 10 8.63814821e+03 -7.37497536e+03 1.32037382e+04 | 8.63814821e+03 -7.37497536e+03 1.32037382e+04 11 -3.24982075e+03 1.78751787e+04 2.06806303e+04 | -3.24982075e+03 1.78751787e+04 2.06806303e+04 12 -3.53322054e+04 -4.12940155e+04 -2.51711154e+04 | -3.53322054e+04 -4.12940155e+04 -2.51711154e+04 13 2.99438779e+04 3.07938122e+04 -8.71325308e+03 | 2.99438779e+04 3.07938122e+04 -8.71325308e+03 14 8.63814821e+03 -7.37497536e+03 1.32037382e+04 | 8.63814821e+03 -7.37497536e+03 1.32037382e+04 15 -3.24982075e+03 1.78751787e+04 2.06806303e+04 | -3.24982075e+03 1.78751787e+04 2.06806303e+04 16 -3.53322054e+04 -4.12940155e+04 -2.51711154e+04 | -3.53322054e+04 -4.12940155e+04 -2.51711154e+04 17 2.99438779e+04 3.07938122e+04 -8.71325308e+03 | 2.99438779e+04 3.07938122e+04 -8.71325308e+03 18 8.63814821e+03 -7.37497536e+03 1.32037382e+04 | 8.63814821e+03 -7.37497536e+03 1.32037382e+04 19 -3.24982075e+03 1.78751787e+04 2.06806303e+04 | -3.24982075e+03 1.78751787e+04 2.06806303e+04 20 -3.53322054e+04 -4.12940155e+04 -2.51711154e+04 | -3.53322054e+04 -4.12940155e+04 -2.51711154e+04 21 2.99438779e+04 3.07938122e+04 -8.71325308e+03 | 2.99438779e+04 3.07938122e+04 -8.71325308e+03 22 8.63814821e+03 -7.37497536e+03 1.32037382e+04 | 8.63814821e+03 -7.37497536e+03 1.32037382e+04 23 -3.24982075e+03 1.78751787e+04 2.06806303e+04 | -3.24982075e+03 1.78751787e+04 2.06806303e+04 24 -3.53322054e+04 -4.12940155e+04 -2.51711154e+04 | -3.53322054e+04 -4.12940155e+04 -2.51711154e+04 25 2.99438779e+04 3.07938122e+04 -8.71325308e+03 | 2.99438779e+04 3.07938122e+04 -8.71325308e+03 26 8.63814821e+03 -7.37497536e+03 1.32037382e+04 | 8.63814821e+03 -7.37497536e+03 1.32037382e+04 27 -3.24982075e+03 1.78751787e+04 2.06806303e+04 | -3.24982075e+03 1.78751787e+04 2.06806303e+04 28 -3.53322054e+04 -4.12940155e+04 -2.51711154e+04 | -3.53322054e+04 -4.12940155e+04 -2.51711154e+04 29 2.99438779e+04 3.07938122e+04 -8.71325308e+03 | 2.99438779e+04 3.07938122e+04 -8.71325308e+03 30 8.63814821e+03 -7.37497536e+03 1.32037382e+04 | 8.63814821e+03 -7.37497536e+03 1.32037382e+04 31 -3.24982075e+03 1.78751787e+04 2.06806303e+04 | -3.24982075e+03 1.78751787e+04 2.06806303e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tc, PBC = TTF (Configuration in file "config-Tc-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 25006.080807621285 2^p V(r_1,...,r_N) = 25006.080807621245 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.79043996e+03 2.17215937e+03 -8.88089613e+03 | 5.79043996e+03 2.17215937e+03 -8.88089613e+03 1 -1.44308549e+03 3.19049683e+03 -7.26638455e+03 | -1.44308549e+03 3.19049683e+03 -7.26638455e+03 2 3.72583877e+03 4.49580257e+03 8.43814819e+03 | 3.72583877e+03 4.49580257e+03 8.43814819e+03 3 -8.07319325e+03 -9.85845876e+03 7.70913250e+03 | -8.07319325e+03 -9.85845876e+03 7.70913250e+03 4 5.79043996e+03 2.17215937e+03 -8.88089613e+03 | 5.79043996e+03 2.17215937e+03 -8.88089613e+03 5 -1.44308549e+03 3.19049683e+03 -7.26638455e+03 | -1.44308549e+03 3.19049683e+03 -7.26638455e+03 6 3.72583877e+03 4.49580257e+03 8.43814819e+03 | 3.72583877e+03 4.49580257e+03 8.43814819e+03 7 -8.07319325e+03 -9.85845876e+03 7.70913250e+03 | -8.07319325e+03 -9.85845876e+03 7.70913250e+03 8 5.79043996e+03 2.17215937e+03 -8.88089613e+03 | 5.79043996e+03 2.17215937e+03 -8.88089613e+03 9 -1.44308549e+03 3.19049683e+03 -7.26638455e+03 | -1.44308549e+03 3.19049683e+03 -7.26638455e+03 10 3.72583877e+03 4.49580257e+03 8.43814819e+03 | 3.72583877e+03 4.49580257e+03 8.43814819e+03 11 -8.07319325e+03 -9.85845876e+03 7.70913250e+03 | -8.07319325e+03 -9.85845876e+03 7.70913250e+03 12 5.79043996e+03 2.17215937e+03 -8.88089613e+03 | 5.79043996e+03 2.17215937e+03 -8.88089613e+03 13 -1.44308549e+03 3.19049683e+03 -7.26638455e+03 | -1.44308549e+03 3.19049683e+03 -7.26638455e+03 14 3.72583877e+03 4.49580257e+03 8.43814819e+03 | 3.72583877e+03 4.49580257e+03 8.43814819e+03 15 -8.07319325e+03 -9.85845876e+03 7.70913250e+03 | -8.07319325e+03 -9.85845876e+03 7.70913250e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tc, PBC = TFT (Configuration in file "config-Tc-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19961.322448135525 2^p V(r_1,...,r_N) = 19961.322448135543 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.24023679e+03 -5.88881907e+03 -3.67719574e+03 | 7.24023679e+03 -5.88881907e+03 -3.67719574e+03 1 -6.99079749e+02 9.42542733e+03 -4.82732452e+03 | -6.99079749e+02 9.42542733e+03 -4.82732452e+03 2 -3.61824544e+03 -6.96923326e+03 6.76234972e+03 | -3.61824544e+03 -6.96923326e+03 6.76234972e+03 3 -2.92291159e+03 3.43262500e+03 1.74217055e+03 | -2.92291159e+03 3.43262500e+03 1.74217055e+03 4 7.24023679e+03 -5.88881907e+03 -3.67719574e+03 | 7.24023679e+03 -5.88881907e+03 -3.67719574e+03 5 -6.99079749e+02 9.42542733e+03 -4.82732452e+03 | -6.99079749e+02 9.42542733e+03 -4.82732452e+03 6 -3.61824544e+03 -6.96923326e+03 6.76234972e+03 | -3.61824544e+03 -6.96923326e+03 6.76234972e+03 7 -2.92291159e+03 3.43262500e+03 1.74217055e+03 | -2.92291159e+03 3.43262500e+03 1.74217055e+03 8 7.24023679e+03 -5.88881907e+03 -3.67719574e+03 | 7.24023679e+03 -5.88881907e+03 -3.67719574e+03 9 -6.99079749e+02 9.42542733e+03 -4.82732452e+03 | -6.99079749e+02 9.42542733e+03 -4.82732452e+03 10 -3.61824544e+03 -6.96923326e+03 6.76234972e+03 | -3.61824544e+03 -6.96923326e+03 6.76234972e+03 11 -2.92291159e+03 3.43262500e+03 1.74217055e+03 | -2.92291159e+03 3.43262500e+03 1.74217055e+03 12 7.24023679e+03 -5.88881907e+03 -3.67719574e+03 | 7.24023679e+03 -5.88881907e+03 -3.67719574e+03 13 -6.99079749e+02 9.42542733e+03 -4.82732452e+03 | -6.99079749e+02 9.42542733e+03 -4.82732452e+03 14 -3.61824544e+03 -6.96923326e+03 6.76234972e+03 | -3.61824544e+03 -6.96923326e+03 6.76234972e+03 15 -2.92291159e+03 3.43262500e+03 1.74217055e+03 | -2.92291159e+03 3.43262500e+03 1.74217055e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tc, PBC = TFF (Configuration in file "config-Tc-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12714.783238558786 2^p V(r_1,...,r_N) = 12714.783238558792 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.41250433e+03 -1.95893358e+04 -1.79388288e+04 | -1.41250433e+03 -1.95893358e+04 -1.79388288e+04 1 -1.08696273e+02 5.66994758e+03 -4.78196427e+03 | -1.08696273e+02 5.66994758e+03 -4.78196427e+03 2 4.75475805e+03 -6.01230856e+03 4.52051486e+03 | 4.75475805e+03 -6.01230856e+03 4.52051486e+03 3 -3.23355745e+03 1.99316968e+04 1.82002782e+04 | -3.23355745e+03 1.99316968e+04 1.82002782e+04 4 -1.41250433e+03 -1.95893358e+04 -1.79388288e+04 | -1.41250433e+03 -1.95893358e+04 -1.79388288e+04 5 -1.08696273e+02 5.66994758e+03 -4.78196427e+03 | -1.08696273e+02 5.66994758e+03 -4.78196427e+03 6 4.75475805e+03 -6.01230856e+03 4.52051486e+03 | 4.75475805e+03 -6.01230856e+03 4.52051486e+03 7 -3.23355745e+03 1.99316968e+04 1.82002782e+04 | -3.23355745e+03 1.99316968e+04 1.82002782e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tc, PBC = FTT (Configuration in file "config-Tc-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 56962.24785294729 2^p V(r_1,...,r_N) = 56962.247852947454 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.14212661e+04 -3.29488174e+04 1.37107404e+03 | -3.14212661e+04 -3.29488174e+04 1.37107404e+03 1 3.68087766e+04 2.96365910e+04 -2.90993201e+03 | 3.68087766e+04 2.96365910e+04 -2.90993201e+03 2 2.73921904e+04 2.22978142e+04 1.32611294e+03 | 2.73921904e+04 2.22978142e+04 1.32611294e+03 3 -3.27797010e+04 -1.89855877e+04 2.12745024e+02 | -3.27797010e+04 -1.89855877e+04 2.12745024e+02 4 -3.14212661e+04 -3.29488174e+04 1.37107404e+03 | -3.14212661e+04 -3.29488174e+04 1.37107404e+03 5 3.68087766e+04 2.96365910e+04 -2.90993201e+03 | 3.68087766e+04 2.96365910e+04 -2.90993201e+03 6 2.73921904e+04 2.22978142e+04 1.32611294e+03 | 2.73921904e+04 2.22978142e+04 1.32611294e+03 7 -3.27797010e+04 -1.89855877e+04 2.12745024e+02 | -3.27797010e+04 -1.89855877e+04 2.12745024e+02 8 -3.14212661e+04 -3.29488174e+04 1.37107404e+03 | -3.14212661e+04 -3.29488174e+04 1.37107404e+03 9 3.68087766e+04 2.96365910e+04 -2.90993201e+03 | 3.68087766e+04 2.96365910e+04 -2.90993201e+03 10 2.73921904e+04 2.22978142e+04 1.32611294e+03 | 2.73921904e+04 2.22978142e+04 1.32611294e+03 11 -3.27797010e+04 -1.89855877e+04 2.12745024e+02 | -3.27797010e+04 -1.89855877e+04 2.12745024e+02 12 -3.14212661e+04 -3.29488174e+04 1.37107404e+03 | -3.14212661e+04 -3.29488174e+04 1.37107404e+03 13 3.68087766e+04 2.96365910e+04 -2.90993201e+03 | 3.68087766e+04 2.96365910e+04 -2.90993201e+03 14 2.73921904e+04 2.22978142e+04 1.32611294e+03 | 2.73921904e+04 2.22978142e+04 1.32611294e+03 15 -3.27797010e+04 -1.89855877e+04 2.12745024e+02 | -3.27797010e+04 -1.89855877e+04 2.12745024e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tc, PBC = FTF (Configuration in file "config-Tc-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5114.624033627255 2^p V(r_1,...,r_N) = 5114.624033627255 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.92219047e+03 -8.73934578e+03 -1.18998426e+03 | -9.92219047e+03 -8.73934578e+03 -1.18998426e+03 1 1.06124316e+04 8.46505662e+03 -1.16122274e+03 | 1.06124316e+04 8.46505662e+03 -1.16122274e+03 2 1.43741271e+03 8.39394299e+02 6.18100977e+02 | 1.43741271e+03 8.39394299e+02 6.18100977e+02 3 -2.12765388e+03 -5.65105137e+02 1.73310601e+03 | -2.12765388e+03 -5.65105137e+02 1.73310601e+03 4 -9.92219047e+03 -8.73934578e+03 -1.18998426e+03 | -9.92219047e+03 -8.73934578e+03 -1.18998426e+03 5 1.06124316e+04 8.46505662e+03 -1.16122274e+03 | 1.06124316e+04 8.46505662e+03 -1.16122274e+03 6 1.43741271e+03 8.39394299e+02 6.18100977e+02 | 1.43741271e+03 8.39394299e+02 6.18100977e+02 7 -2.12765388e+03 -5.65105137e+02 1.73310601e+03 | -2.12765388e+03 -5.65105137e+02 1.73310601e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tc, PBC = FFT (Configuration in file "config-Tc-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 53600.17355362803 2^p V(r_1,...,r_N) = 53600.173553628025 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.70044901e+04 -6.33504959e+04 -6.35029522e+03 | -8.70044901e+04 -6.33504959e+04 -6.35029522e+03 1 6.64765152e+04 7.00277272e+04 -7.37680910e+04 | 6.64765152e+04 7.00277272e+04 -7.37680910e+04 2 3.91670579e+04 -3.42824490e+04 5.17810027e+04 | 3.91670579e+04 -3.42824490e+04 5.17810027e+04 3 -1.86390830e+04 2.76052177e+04 2.83373835e+04 | -1.86390830e+04 2.76052177e+04 2.83373835e+04 4 -8.70044901e+04 -6.33504959e+04 -6.35029522e+03 | -8.70044901e+04 -6.33504959e+04 -6.35029522e+03 5 6.64765152e+04 7.00277272e+04 -7.37680910e+04 | 6.64765152e+04 7.00277272e+04 -7.37680910e+04 6 3.91670579e+04 -3.42824490e+04 5.17810027e+04 | 3.91670579e+04 -3.42824490e+04 5.17810027e+04 7 -1.86390830e+04 2.76052177e+04 2.83373835e+04 | -1.86390830e+04 2.76052177e+04 2.83373835e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TTT (Configuration in file "config-Te-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 23943.76641082383 2^p V(r_1,...,r_N) = 23943.7664108234 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.58911517e+03 -3.97159079e+02 -5.92129944e+03 | -5.58911517e+03 -3.97159079e+02 -5.92129944e+03 1 1.36554455e+03 4.02018701e+03 -5.33398858e+03 | 1.36554455e+03 4.02018701e+03 -5.33398858e+03 2 6.10116095e+03 -4.74951566e+03 9.04004161e+03 | 6.10116095e+03 -4.74951566e+03 9.04004161e+03 3 -1.87759033e+03 1.12648773e+03 2.21524641e+03 | -1.87759033e+03 1.12648773e+03 2.21524641e+03 4 -5.58911517e+03 -3.97159079e+02 -5.92129944e+03 | -5.58911517e+03 -3.97159079e+02 -5.92129944e+03 5 1.36554455e+03 4.02018701e+03 -5.33398858e+03 | 1.36554455e+03 4.02018701e+03 -5.33398858e+03 6 6.10116095e+03 -4.74951566e+03 9.04004161e+03 | 6.10116095e+03 -4.74951566e+03 9.04004161e+03 7 -1.87759033e+03 1.12648773e+03 2.21524641e+03 | -1.87759033e+03 1.12648773e+03 2.21524641e+03 8 -5.58911517e+03 -3.97159079e+02 -5.92129944e+03 | -5.58911517e+03 -3.97159079e+02 -5.92129944e+03 9 1.36554455e+03 4.02018701e+03 -5.33398858e+03 | 1.36554455e+03 4.02018701e+03 -5.33398858e+03 10 6.10116095e+03 -4.74951566e+03 9.04004161e+03 | 6.10116095e+03 -4.74951566e+03 9.04004161e+03 11 -1.87759033e+03 1.12648773e+03 2.21524641e+03 | -1.87759033e+03 1.12648773e+03 2.21524641e+03 12 -5.58911517e+03 -3.97159079e+02 -5.92129944e+03 | -5.58911517e+03 -3.97159079e+02 -5.92129944e+03 13 1.36554455e+03 4.02018701e+03 -5.33398858e+03 | 1.36554455e+03 4.02018701e+03 -5.33398858e+03 14 6.10116095e+03 -4.74951566e+03 9.04004161e+03 | 6.10116095e+03 -4.74951566e+03 9.04004161e+03 15 -1.87759033e+03 1.12648773e+03 2.21524641e+03 | -1.87759033e+03 1.12648773e+03 2.21524641e+03 16 -5.58911517e+03 -3.97159079e+02 -5.92129944e+03 | -5.58911517e+03 -3.97159079e+02 -5.92129944e+03 17 1.36554455e+03 4.02018701e+03 -5.33398858e+03 | 1.36554455e+03 4.02018701e+03 -5.33398858e+03 18 6.10116095e+03 -4.74951566e+03 9.04004161e+03 | 6.10116095e+03 -4.74951566e+03 9.04004161e+03 19 -1.87759033e+03 1.12648773e+03 2.21524641e+03 | -1.87759033e+03 1.12648773e+03 2.21524641e+03 20 -5.58911517e+03 -3.97159079e+02 -5.92129944e+03 | -5.58911517e+03 -3.97159079e+02 -5.92129944e+03 21 1.36554455e+03 4.02018701e+03 -5.33398858e+03 | 1.36554455e+03 4.02018701e+03 -5.33398858e+03 22 6.10116095e+03 -4.74951566e+03 9.04004161e+03 | 6.10116095e+03 -4.74951566e+03 9.04004161e+03 23 -1.87759033e+03 1.12648773e+03 2.21524641e+03 | -1.87759033e+03 1.12648773e+03 2.21524641e+03 24 -5.58911517e+03 -3.97159079e+02 -5.92129944e+03 | -5.58911517e+03 -3.97159079e+02 -5.92129944e+03 25 1.36554455e+03 4.02018701e+03 -5.33398858e+03 | 1.36554455e+03 4.02018701e+03 -5.33398858e+03 26 6.10116095e+03 -4.74951566e+03 9.04004161e+03 | 6.10116095e+03 -4.74951566e+03 9.04004161e+03 27 -1.87759033e+03 1.12648773e+03 2.21524641e+03 | -1.87759033e+03 1.12648773e+03 2.21524641e+03 28 -5.58911517e+03 -3.97159079e+02 -5.92129944e+03 | -5.58911517e+03 -3.97159079e+02 -5.92129944e+03 29 1.36554455e+03 4.02018701e+03 -5.33398858e+03 | 1.36554455e+03 4.02018701e+03 -5.33398858e+03 30 6.10116095e+03 -4.74951566e+03 9.04004161e+03 | 6.10116095e+03 -4.74951566e+03 9.04004161e+03 31 -1.87759033e+03 1.12648773e+03 2.21524641e+03 | -1.87759033e+03 1.12648773e+03 2.21524641e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TTF (Configuration in file "config-Te-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5788.976475323214 2^p V(r_1,...,r_N) = 5788.976475323204 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.94671740e+03 -2.69362333e+03 -1.96341563e+03 | 1.94671740e+03 -2.69362333e+03 -1.96341563e+03 1 -3.36239573e+03 1.62750793e+03 -2.38222033e+03 | -3.36239573e+03 1.62750793e+03 -2.38222033e+03 2 -3.88781596e+02 4.75452857e+02 9.98124500e+02 | -3.88781596e+02 4.75452857e+02 9.98124500e+02 3 1.80445993e+03 5.90662544e+02 3.34751146e+03 | 1.80445993e+03 5.90662544e+02 3.34751146e+03 4 1.94671740e+03 -2.69362333e+03 -1.96341563e+03 | 1.94671740e+03 -2.69362333e+03 -1.96341563e+03 5 -3.36239573e+03 1.62750793e+03 -2.38222033e+03 | -3.36239573e+03 1.62750793e+03 -2.38222033e+03 6 -3.88781596e+02 4.75452857e+02 9.98124500e+02 | -3.88781596e+02 4.75452857e+02 9.98124500e+02 7 1.80445993e+03 5.90662544e+02 3.34751146e+03 | 1.80445993e+03 5.90662544e+02 3.34751146e+03 8 1.94671740e+03 -2.69362333e+03 -1.96341563e+03 | 1.94671740e+03 -2.69362333e+03 -1.96341563e+03 9 -3.36239573e+03 1.62750793e+03 -2.38222033e+03 | -3.36239573e+03 1.62750793e+03 -2.38222033e+03 10 -3.88781596e+02 4.75452857e+02 9.98124500e+02 | -3.88781596e+02 4.75452857e+02 9.98124500e+02 11 1.80445993e+03 5.90662544e+02 3.34751146e+03 | 1.80445993e+03 5.90662544e+02 3.34751146e+03 12 1.94671740e+03 -2.69362333e+03 -1.96341563e+03 | 1.94671740e+03 -2.69362333e+03 -1.96341563e+03 13 -3.36239573e+03 1.62750793e+03 -2.38222033e+03 | -3.36239573e+03 1.62750793e+03 -2.38222033e+03 14 -3.88781596e+02 4.75452857e+02 9.98124500e+02 | -3.88781596e+02 4.75452857e+02 9.98124500e+02 15 1.80445993e+03 5.90662544e+02 3.34751146e+03 | 1.80445993e+03 5.90662544e+02 3.34751146e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TFT (Configuration in file "config-Te-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7021.710844109988 2^p V(r_1,...,r_N) = 7021.710844109985 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.86848963e+01 -1.49530674e+03 -2.79575182e+02 | -2.86848963e+01 -1.49530674e+03 -2.79575182e+02 1 -6.14584380e+03 1.05319128e+03 -5.90934501e+03 | -6.14584380e+03 1.05319128e+03 -5.90934501e+03 2 7.65333581e+02 -9.10990337e+02 2.57401542e+02 | 7.65333581e+02 -9.10990337e+02 2.57401542e+02 3 5.40919512e+03 1.35310579e+03 5.93151864e+03 | 5.40919512e+03 1.35310579e+03 5.93151864e+03 4 -2.86848963e+01 -1.49530674e+03 -2.79575182e+02 | -2.86848963e+01 -1.49530674e+03 -2.79575182e+02 5 -6.14584380e+03 1.05319128e+03 -5.90934501e+03 | -6.14584380e+03 1.05319128e+03 -5.90934501e+03 6 7.65333581e+02 -9.10990337e+02 2.57401542e+02 | 7.65333581e+02 -9.10990337e+02 2.57401542e+02 7 5.40919512e+03 1.35310579e+03 5.93151864e+03 | 5.40919512e+03 1.35310579e+03 5.93151864e+03 8 -2.86848963e+01 -1.49530674e+03 -2.79575182e+02 | -2.86848963e+01 -1.49530674e+03 -2.79575182e+02 9 -6.14584380e+03 1.05319128e+03 -5.90934501e+03 | -6.14584380e+03 1.05319128e+03 -5.90934501e+03 10 7.65333581e+02 -9.10990337e+02 2.57401542e+02 | 7.65333581e+02 -9.10990337e+02 2.57401542e+02 11 5.40919512e+03 1.35310579e+03 5.93151864e+03 | 5.40919512e+03 1.35310579e+03 5.93151864e+03 12 -2.86848963e+01 -1.49530674e+03 -2.79575182e+02 | -2.86848963e+01 -1.49530674e+03 -2.79575182e+02 13 -6.14584380e+03 1.05319128e+03 -5.90934501e+03 | -6.14584380e+03 1.05319128e+03 -5.90934501e+03 14 7.65333581e+02 -9.10990337e+02 2.57401542e+02 | 7.65333581e+02 -9.10990337e+02 2.57401542e+02 15 5.40919512e+03 1.35310579e+03 5.93151864e+03 | 5.40919512e+03 1.35310579e+03 5.93151864e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = TFF (Configuration in file "config-Te-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5886.315175700409 2^p V(r_1,...,r_N) = 5886.31517570041 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.26096179e+03 -3.66582346e+03 -1.65738458e+03 | 2.26096179e+03 -3.66582346e+03 -1.65738458e+03 1 -1.82455126e+03 1.05348662e+04 -1.04759739e+04 | -1.82455126e+03 1.05348662e+04 -1.04759739e+04 2 -9.12359384e+02 -8.42828305e+03 1.04109476e+04 | -9.12359384e+02 -8.42828305e+03 1.04109476e+04 3 4.75948857e+02 1.55924035e+03 1.72241091e+03 | 4.75948857e+02 1.55924035e+03 1.72241091e+03 4 2.26096179e+03 -3.66582346e+03 -1.65738458e+03 | 2.26096179e+03 -3.66582346e+03 -1.65738458e+03 5 -1.82455126e+03 1.05348662e+04 -1.04759739e+04 | -1.82455126e+03 1.05348662e+04 -1.04759739e+04 6 -9.12359384e+02 -8.42828305e+03 1.04109476e+04 | -9.12359384e+02 -8.42828305e+03 1.04109476e+04 7 4.75948857e+02 1.55924035e+03 1.72241091e+03 | 4.75948857e+02 1.55924035e+03 1.72241091e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = FTT (Configuration in file "config-Te-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16116.936471087016 2^p V(r_1,...,r_N) = 16116.936471087101 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.50185564e+03 -1.39952372e+03 2.26372558e+03 | -1.50185564e+03 -1.39952372e+03 2.26372558e+03 1 2.38880444e+03 1.12564013e+04 -1.05690258e+04 | 2.38880444e+03 1.12564013e+04 -1.05690258e+04 2 5.81492607e+03 -1.57018332e+04 8.56565902e+03 | 5.81492607e+03 -1.57018332e+04 8.56565902e+03 3 -6.70187487e+03 5.84495561e+03 -2.60358759e+02 | -6.70187487e+03 5.84495561e+03 -2.60358759e+02 4 -1.50185564e+03 -1.39952372e+03 2.26372558e+03 | -1.50185564e+03 -1.39952372e+03 2.26372558e+03 5 2.38880444e+03 1.12564013e+04 -1.05690258e+04 | 2.38880444e+03 1.12564013e+04 -1.05690258e+04 6 5.81492607e+03 -1.57018332e+04 8.56565902e+03 | 5.81492607e+03 -1.57018332e+04 8.56565902e+03 7 -6.70187487e+03 5.84495561e+03 -2.60358759e+02 | -6.70187487e+03 5.84495561e+03 -2.60358759e+02 8 -1.50185564e+03 -1.39952372e+03 2.26372558e+03 | -1.50185564e+03 -1.39952372e+03 2.26372558e+03 9 2.38880444e+03 1.12564013e+04 -1.05690258e+04 | 2.38880444e+03 1.12564013e+04 -1.05690258e+04 10 5.81492607e+03 -1.57018332e+04 8.56565902e+03 | 5.81492607e+03 -1.57018332e+04 8.56565902e+03 11 -6.70187487e+03 5.84495561e+03 -2.60358759e+02 | -6.70187487e+03 5.84495561e+03 -2.60358759e+02 12 -1.50185564e+03 -1.39952372e+03 2.26372558e+03 | -1.50185564e+03 -1.39952372e+03 2.26372558e+03 13 2.38880444e+03 1.12564013e+04 -1.05690258e+04 | 2.38880444e+03 1.12564013e+04 -1.05690258e+04 14 5.81492607e+03 -1.57018332e+04 8.56565902e+03 | 5.81492607e+03 -1.57018332e+04 8.56565902e+03 15 -6.70187487e+03 5.84495561e+03 -2.60358759e+02 | -6.70187487e+03 5.84495561e+03 -2.60358759e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = FTF (Configuration in file "config-Te-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2109.9706183546073 2^p V(r_1,...,r_N) = 2109.970618354607 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.24510555e+02 -4.56240911e+02 -8.94770401e+02 | -7.24510555e+02 -4.56240911e+02 -8.94770401e+02 1 2.10439981e+03 8.34134245e+02 -2.41306903e+03 | 2.10439981e+03 8.34134245e+02 -2.41306903e+03 2 2.32330211e+03 -1.65374106e+03 1.09535680e+03 | 2.32330211e+03 -1.65374106e+03 1.09535680e+03 3 -3.70319137e+03 1.27584772e+03 2.21248262e+03 | -3.70319137e+03 1.27584772e+03 2.21248262e+03 4 -7.24510555e+02 -4.56240911e+02 -8.94770401e+02 | -7.24510555e+02 -4.56240911e+02 -8.94770401e+02 5 2.10439981e+03 8.34134245e+02 -2.41306903e+03 | 2.10439981e+03 8.34134245e+02 -2.41306903e+03 6 2.32330211e+03 -1.65374106e+03 1.09535680e+03 | 2.32330211e+03 -1.65374106e+03 1.09535680e+03 7 -3.70319137e+03 1.27584772e+03 2.21248262e+03 | -3.70319137e+03 1.27584772e+03 2.21248262e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Te, PBC = FFT (Configuration in file "config-Te-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7424.504450643338 2^p V(r_1,...,r_N) = 7424.504450643339 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.29073801e+03 -4.13680562e+03 -2.47031471e+03 | -2.29073801e+03 -4.13680562e+03 -2.47031471e+03 1 5.23614593e+03 3.69438703e+03 -4.13902733e+03 | 5.23614593e+03 3.69438703e+03 -4.13902733e+03 2 8.51733385e+03 -9.04901614e+03 1.19567500e+03 | 8.51733385e+03 -9.04901614e+03 1.19567500e+03 3 -1.14627418e+04 9.49143473e+03 5.41366705e+03 | -1.14627418e+04 9.49143473e+03 5.41366705e+03 4 -2.29073801e+03 -4.13680562e+03 -2.47031471e+03 | -2.29073801e+03 -4.13680562e+03 -2.47031471e+03 5 5.23614593e+03 3.69438703e+03 -4.13902733e+03 | 5.23614593e+03 3.69438703e+03 -4.13902733e+03 6 8.51733385e+03 -9.04901614e+03 1.19567500e+03 | 8.51733385e+03 -9.04901614e+03 1.19567500e+03 7 -1.14627418e+04 9.49143473e+03 5.41366705e+03 | -1.14627418e+04 9.49143473e+03 5.41366705e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Th, PBC = TTT (Configuration in file "config-Th-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4562451.555431022 2^p V(r_1,...,r_N) = 4562451.555431073 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.62618526e+05 -8.96270942e+04 -7.91486745e+05 | -5.62618526e+05 -8.96270942e+04 -7.91486745e+05 1 -1.39306234e+06 8.01655519e+04 -1.63668676e+06 | -1.39306234e+06 8.01655519e+04 -1.63668676e+06 2 5.69058492e+05 -9.88570512e+04 8.39584398e+05 | 5.69058492e+05 -9.88570512e+04 8.39584398e+05 3 1.38662237e+06 1.08318594e+05 1.58858911e+06 | 1.38662237e+06 1.08318594e+05 1.58858911e+06 4 -5.62618526e+05 -8.96270942e+04 -7.91486745e+05 | -5.62618526e+05 -8.96270942e+04 -7.91486745e+05 5 -1.39306234e+06 8.01655519e+04 -1.63668676e+06 | -1.39306234e+06 8.01655519e+04 -1.63668676e+06 6 5.69058492e+05 -9.88570512e+04 8.39584398e+05 | 5.69058492e+05 -9.88570512e+04 8.39584398e+05 7 1.38662237e+06 1.08318594e+05 1.58858911e+06 | 1.38662237e+06 1.08318594e+05 1.58858911e+06 8 -5.62618526e+05 -8.96270942e+04 -7.91486745e+05 | -5.62618526e+05 -8.96270942e+04 -7.91486745e+05 9 -1.39306234e+06 8.01655519e+04 -1.63668676e+06 | -1.39306234e+06 8.01655519e+04 -1.63668676e+06 10 5.69058492e+05 -9.88570512e+04 8.39584398e+05 | 5.69058492e+05 -9.88570512e+04 8.39584398e+05 11 1.38662237e+06 1.08318594e+05 1.58858911e+06 | 1.38662237e+06 1.08318594e+05 1.58858911e+06 12 -5.62618526e+05 -8.96270942e+04 -7.91486745e+05 | -5.62618526e+05 -8.96270942e+04 -7.91486745e+05 13 -1.39306234e+06 8.01655519e+04 -1.63668676e+06 | -1.39306234e+06 8.01655519e+04 -1.63668676e+06 14 5.69058492e+05 -9.88570512e+04 8.39584398e+05 | 5.69058492e+05 -9.88570512e+04 8.39584398e+05 15 1.38662237e+06 1.08318594e+05 1.58858911e+06 | 1.38662237e+06 1.08318594e+05 1.58858911e+06 16 -5.62618526e+05 -8.96270942e+04 -7.91486745e+05 | -5.62618526e+05 -8.96270942e+04 -7.91486745e+05 17 -1.39306234e+06 8.01655519e+04 -1.63668676e+06 | -1.39306234e+06 8.01655519e+04 -1.63668676e+06 18 5.69058492e+05 -9.88570512e+04 8.39584398e+05 | 5.69058492e+05 -9.88570512e+04 8.39584398e+05 19 1.38662237e+06 1.08318594e+05 1.58858911e+06 | 1.38662237e+06 1.08318594e+05 1.58858911e+06 20 -5.62618526e+05 -8.96270942e+04 -7.91486745e+05 | -5.62618526e+05 -8.96270942e+04 -7.91486745e+05 21 -1.39306234e+06 8.01655519e+04 -1.63668676e+06 | -1.39306234e+06 8.01655519e+04 -1.63668676e+06 22 5.69058492e+05 -9.88570512e+04 8.39584398e+05 | 5.69058492e+05 -9.88570512e+04 8.39584398e+05 23 1.38662237e+06 1.08318594e+05 1.58858911e+06 | 1.38662237e+06 1.08318594e+05 1.58858911e+06 24 -5.62618526e+05 -8.96270942e+04 -7.91486745e+05 | -5.62618526e+05 -8.96270942e+04 -7.91486745e+05 25 -1.39306234e+06 8.01655519e+04 -1.63668676e+06 | -1.39306234e+06 8.01655519e+04 -1.63668676e+06 26 5.69058492e+05 -9.88570512e+04 8.39584398e+05 | 5.69058492e+05 -9.88570512e+04 8.39584398e+05 27 1.38662237e+06 1.08318594e+05 1.58858911e+06 | 1.38662237e+06 1.08318594e+05 1.58858911e+06 28 -5.62618526e+05 -8.96270942e+04 -7.91486745e+05 | -5.62618526e+05 -8.96270942e+04 -7.91486745e+05 29 -1.39306234e+06 8.01655519e+04 -1.63668676e+06 | -1.39306234e+06 8.01655519e+04 -1.63668676e+06 30 5.69058492e+05 -9.88570512e+04 8.39584398e+05 | 5.69058492e+05 -9.88570512e+04 8.39584398e+05 31 1.38662237e+06 1.08318594e+05 1.58858911e+06 | 1.38662237e+06 1.08318594e+05 1.58858911e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Th, PBC = TTF (Configuration in file "config-Th-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1969332.7391972835 2^p V(r_1,...,r_N) = 1969332.739197298 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.85321984e+05 1.14741528e+05 -3.00221016e+05 | 3.85321984e+05 1.14741528e+05 -3.00221016e+05 1 -1.36977067e+06 -6.86434827e+04 -1.39484889e+06 | -1.36977067e+06 -6.86434827e+04 -1.39484889e+06 2 -4.43767824e+05 4.16119462e+05 3.30635624e+05 | -4.43767824e+05 4.16119462e+05 3.30635624e+05 3 1.42821651e+06 -4.62217507e+05 1.36443429e+06 | 1.42821651e+06 -4.62217507e+05 1.36443429e+06 4 3.85321984e+05 1.14741528e+05 -3.00221016e+05 | 3.85321984e+05 1.14741528e+05 -3.00221016e+05 5 -1.36977067e+06 -6.86434827e+04 -1.39484889e+06 | -1.36977067e+06 -6.86434827e+04 -1.39484889e+06 6 -4.43767824e+05 4.16119462e+05 3.30635624e+05 | -4.43767824e+05 4.16119462e+05 3.30635624e+05 7 1.42821651e+06 -4.62217507e+05 1.36443429e+06 | 1.42821651e+06 -4.62217507e+05 1.36443429e+06 8 3.85321984e+05 1.14741528e+05 -3.00221016e+05 | 3.85321984e+05 1.14741528e+05 -3.00221016e+05 9 -1.36977067e+06 -6.86434827e+04 -1.39484889e+06 | -1.36977067e+06 -6.86434827e+04 -1.39484889e+06 10 -4.43767824e+05 4.16119462e+05 3.30635624e+05 | -4.43767824e+05 4.16119462e+05 3.30635624e+05 11 1.42821651e+06 -4.62217507e+05 1.36443429e+06 | 1.42821651e+06 -4.62217507e+05 1.36443429e+06 12 3.85321984e+05 1.14741528e+05 -3.00221016e+05 | 3.85321984e+05 1.14741528e+05 -3.00221016e+05 13 -1.36977067e+06 -6.86434827e+04 -1.39484889e+06 | -1.36977067e+06 -6.86434827e+04 -1.39484889e+06 14 -4.43767824e+05 4.16119462e+05 3.30635624e+05 | -4.43767824e+05 4.16119462e+05 3.30635624e+05 15 1.42821651e+06 -4.62217507e+05 1.36443429e+06 | 1.42821651e+06 -4.62217507e+05 1.36443429e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Th, PBC = TFT (Configuration in file "config-Th-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2160214.61374719 2^p V(r_1,...,r_N) = 2160214.6137472223 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.98955138e+05 -6.03855538e+05 -2.44281548e+05 | 4.98955138e+05 -6.03855538e+05 -2.44281548e+05 1 -2.86493309e+05 1.96471046e+06 -1.35833411e+06 | -2.86493309e+05 1.96471046e+06 -1.35833411e+06 2 -2.38440108e+05 -1.67309114e+06 1.28173511e+06 | -2.38440108e+05 -1.67309114e+06 1.28173511e+06 3 2.59782776e+04 3.12236225e+05 3.20880557e+05 | 2.59782776e+04 3.12236225e+05 3.20880557e+05 4 4.98955138e+05 -6.03855538e+05 -2.44281548e+05 | 4.98955138e+05 -6.03855538e+05 -2.44281548e+05 5 -2.86493309e+05 1.96471046e+06 -1.35833411e+06 | -2.86493309e+05 1.96471046e+06 -1.35833411e+06 6 -2.38440108e+05 -1.67309114e+06 1.28173511e+06 | -2.38440108e+05 -1.67309114e+06 1.28173511e+06 7 2.59782776e+04 3.12236225e+05 3.20880557e+05 | 2.59782776e+04 3.12236225e+05 3.20880557e+05 8 4.98955138e+05 -6.03855538e+05 -2.44281548e+05 | 4.98955138e+05 -6.03855538e+05 -2.44281548e+05 9 -2.86493309e+05 1.96471046e+06 -1.35833411e+06 | -2.86493309e+05 1.96471046e+06 -1.35833411e+06 10 -2.38440108e+05 -1.67309114e+06 1.28173511e+06 | -2.38440108e+05 -1.67309114e+06 1.28173511e+06 11 2.59782776e+04 3.12236225e+05 3.20880557e+05 | 2.59782776e+04 3.12236225e+05 3.20880557e+05 12 4.98955138e+05 -6.03855538e+05 -2.44281548e+05 | 4.98955138e+05 -6.03855538e+05 -2.44281548e+05 13 -2.86493309e+05 1.96471046e+06 -1.35833411e+06 | -2.86493309e+05 1.96471046e+06 -1.35833411e+06 14 -2.38440108e+05 -1.67309114e+06 1.28173511e+06 | -2.38440108e+05 -1.67309114e+06 1.28173511e+06 15 2.59782776e+04 3.12236225e+05 3.20880557e+05 | 2.59782776e+04 3.12236225e+05 3.20880557e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Th, PBC = TFF (Configuration in file "config-Th-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 707547.0489252734 2^p V(r_1,...,r_N) = 707547.0489252735 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.77817915e+05 -3.26685431e+05 -2.90538429e+05 | -1.77817915e+05 -3.26685431e+05 -2.90538429e+05 1 1.08514208e+06 3.67586347e+05 -1.07702296e+06 | 1.08514208e+06 3.67586347e+05 -1.07702296e+06 2 1.65967189e+05 -3.04336733e+05 2.97551413e+05 | 1.65967189e+05 -3.04336733e+05 2.97551413e+05 3 -1.07329136e+06 2.63435817e+05 1.07000997e+06 | -1.07329136e+06 2.63435817e+05 1.07000997e+06 4 -1.77817915e+05 -3.26685431e+05 -2.90538429e+05 | -1.77817915e+05 -3.26685431e+05 -2.90538429e+05 5 1.08514208e+06 3.67586347e+05 -1.07702296e+06 | 1.08514208e+06 3.67586347e+05 -1.07702296e+06 6 1.65967189e+05 -3.04336733e+05 2.97551413e+05 | 1.65967189e+05 -3.04336733e+05 2.97551413e+05 7 -1.07329136e+06 2.63435817e+05 1.07000997e+06 | -1.07329136e+06 2.63435817e+05 1.07000997e+06 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Th, PBC = FTT (Configuration in file "config-Th-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 717359.0010019831 2^p V(r_1,...,r_N) = 717359.001001971 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.85712388e+05 2.64937664e+05 1.07134860e+05 | -1.85712388e+05 2.64937664e+05 1.07134860e+05 1 2.47640258e+05 -1.82817637e+05 2.05926421e+05 | 2.47640258e+05 -1.82817637e+05 2.05926421e+05 2 1.29461871e+05 1.22636603e+05 -1.51849719e+05 | 1.29461871e+05 1.22636603e+05 -1.51849719e+05 3 -1.91389740e+05 -2.04756630e+05 -1.61211562e+05 | -1.91389740e+05 -2.04756630e+05 -1.61211562e+05 4 -1.85712388e+05 2.64937664e+05 1.07134860e+05 | -1.85712388e+05 2.64937664e+05 1.07134860e+05 5 2.47640258e+05 -1.82817637e+05 2.05926421e+05 | 2.47640258e+05 -1.82817637e+05 2.05926421e+05 6 1.29461871e+05 1.22636603e+05 -1.51849719e+05 | 1.29461871e+05 1.22636603e+05 -1.51849719e+05 7 -1.91389740e+05 -2.04756630e+05 -1.61211562e+05 | -1.91389740e+05 -2.04756630e+05 -1.61211562e+05 8 -1.85712388e+05 2.64937664e+05 1.07134860e+05 | -1.85712388e+05 2.64937664e+05 1.07134860e+05 9 2.47640258e+05 -1.82817637e+05 2.05926421e+05 | 2.47640258e+05 -1.82817637e+05 2.05926421e+05 10 1.29461871e+05 1.22636603e+05 -1.51849719e+05 | 1.29461871e+05 1.22636603e+05 -1.51849719e+05 11 -1.91389740e+05 -2.04756630e+05 -1.61211562e+05 | -1.91389740e+05 -2.04756630e+05 -1.61211562e+05 12 -1.85712388e+05 2.64937664e+05 1.07134860e+05 | -1.85712388e+05 2.64937664e+05 1.07134860e+05 13 2.47640258e+05 -1.82817637e+05 2.05926421e+05 | 2.47640258e+05 -1.82817637e+05 2.05926421e+05 14 1.29461871e+05 1.22636603e+05 -1.51849719e+05 | 1.29461871e+05 1.22636603e+05 -1.51849719e+05 15 -1.91389740e+05 -2.04756630e+05 -1.61211562e+05 | -1.91389740e+05 -2.04756630e+05 -1.61211562e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Th, PBC = FTF (Configuration in file "config-Th-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 410879.4918439976 2^p V(r_1,...,r_N) = 410879.49184399704 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.50390359e+05 4.87421172e+05 -1.22137654e+05 | -5.50390359e+05 4.87421172e+05 -1.22137654e+05 1 5.14453009e+05 -6.60089031e+05 -3.02307465e+05 | 5.14453009e+05 -6.60089031e+05 -3.02307465e+05 2 1.58448845e+05 2.39642277e+05 3.03814687e+05 | 1.58448845e+05 2.39642277e+05 3.03814687e+05 3 -1.22511494e+05 -6.69744178e+04 1.20630432e+05 | -1.22511494e+05 -6.69744178e+04 1.20630432e+05 4 -5.50390359e+05 4.87421172e+05 -1.22137654e+05 | -5.50390359e+05 4.87421172e+05 -1.22137654e+05 5 5.14453009e+05 -6.60089031e+05 -3.02307465e+05 | 5.14453009e+05 -6.60089031e+05 -3.02307465e+05 6 1.58448845e+05 2.39642277e+05 3.03814687e+05 | 1.58448845e+05 2.39642277e+05 3.03814687e+05 7 -1.22511494e+05 -6.69744178e+04 1.20630432e+05 | -1.22511494e+05 -6.69744178e+04 1.20630432e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Th, PBC = FFT (Configuration in file "config-Th-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 346903.4847827321 2^p V(r_1,...,r_N) = 346903.48478273186 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.00194735e+05 -1.89298810e+05 -1.22379914e+05 | -1.00194735e+05 -1.89298810e+05 -1.22379914e+05 1 8.99934367e+04 1.09030649e+05 -9.86250859e+04 | 8.99934367e+04 1.09030649e+05 -9.86250859e+04 2 4.67937257e+05 -4.27797963e+05 9.39356401e+04 | 4.67937257e+05 -4.27797963e+05 9.39356401e+04 3 -4.57735959e+05 5.08066124e+05 1.27069360e+05 | -4.57735959e+05 5.08066124e+05 1.27069360e+05 4 -1.00194735e+05 -1.89298810e+05 -1.22379914e+05 | -1.00194735e+05 -1.89298810e+05 -1.22379914e+05 5 8.99934367e+04 1.09030649e+05 -9.86250859e+04 | 8.99934367e+04 1.09030649e+05 -9.86250859e+04 6 4.67937257e+05 -4.27797963e+05 9.39356401e+04 | 4.67937257e+05 -4.27797963e+05 9.39356401e+04 7 -4.57735959e+05 5.08066124e+05 1.27069360e+05 | -4.57735959e+05 5.08066124e+05 1.27069360e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTT (Configuration in file "config-Ti-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 66041.6077304592 2^p V(r_1,...,r_N) = 66041.60773045887 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.42621856e+04 5.03011399e+03 -1.92860768e+04 | -1.42621856e+04 5.03011399e+03 -1.92860768e+04 1 5.22624066e+02 -1.30394029e+03 1.54156226e+03 | 5.22624066e+02 -1.30394029e+03 1.54156226e+03 2 2.38497916e+04 9.86312303e+03 1.46560546e+04 | 2.38497916e+04 9.86312303e+03 1.46560546e+04 3 -1.01102301e+04 -1.35892967e+04 3.08845996e+03 | -1.01102301e+04 -1.35892967e+04 3.08845996e+03 4 -1.42621856e+04 5.03011399e+03 -1.92860768e+04 | -1.42621856e+04 5.03011399e+03 -1.92860768e+04 5 5.22624066e+02 -1.30394029e+03 1.54156226e+03 | 5.22624066e+02 -1.30394029e+03 1.54156226e+03 6 2.38497916e+04 9.86312303e+03 1.46560546e+04 | 2.38497916e+04 9.86312303e+03 1.46560546e+04 7 -1.01102301e+04 -1.35892967e+04 3.08845996e+03 | -1.01102301e+04 -1.35892967e+04 3.08845996e+03 8 -1.42621856e+04 5.03011399e+03 -1.92860768e+04 | -1.42621856e+04 5.03011399e+03 -1.92860768e+04 9 5.22624066e+02 -1.30394029e+03 1.54156226e+03 | 5.22624066e+02 -1.30394029e+03 1.54156226e+03 10 2.38497916e+04 9.86312303e+03 1.46560546e+04 | 2.38497916e+04 9.86312303e+03 1.46560546e+04 11 -1.01102301e+04 -1.35892967e+04 3.08845996e+03 | -1.01102301e+04 -1.35892967e+04 3.08845996e+03 12 -1.42621856e+04 5.03011399e+03 -1.92860768e+04 | -1.42621856e+04 5.03011399e+03 -1.92860768e+04 13 5.22624066e+02 -1.30394029e+03 1.54156226e+03 | 5.22624066e+02 -1.30394029e+03 1.54156226e+03 14 2.38497916e+04 9.86312303e+03 1.46560546e+04 | 2.38497916e+04 9.86312303e+03 1.46560546e+04 15 -1.01102301e+04 -1.35892967e+04 3.08845996e+03 | -1.01102301e+04 -1.35892967e+04 3.08845996e+03 16 -1.42621856e+04 5.03011399e+03 -1.92860768e+04 | -1.42621856e+04 5.03011399e+03 -1.92860768e+04 17 5.22624066e+02 -1.30394029e+03 1.54156226e+03 | 5.22624066e+02 -1.30394029e+03 1.54156226e+03 18 2.38497916e+04 9.86312303e+03 1.46560546e+04 | 2.38497916e+04 9.86312303e+03 1.46560546e+04 19 -1.01102301e+04 -1.35892967e+04 3.08845996e+03 | -1.01102301e+04 -1.35892967e+04 3.08845996e+03 20 -1.42621856e+04 5.03011399e+03 -1.92860768e+04 | -1.42621856e+04 5.03011399e+03 -1.92860768e+04 21 5.22624066e+02 -1.30394029e+03 1.54156226e+03 | 5.22624066e+02 -1.30394029e+03 1.54156226e+03 22 2.38497916e+04 9.86312303e+03 1.46560546e+04 | 2.38497916e+04 9.86312303e+03 1.46560546e+04 23 -1.01102301e+04 -1.35892967e+04 3.08845996e+03 | -1.01102301e+04 -1.35892967e+04 3.08845996e+03 24 -1.42621856e+04 5.03011399e+03 -1.92860768e+04 | -1.42621856e+04 5.03011399e+03 -1.92860768e+04 25 5.22624066e+02 -1.30394029e+03 1.54156226e+03 | 5.22624066e+02 -1.30394029e+03 1.54156226e+03 26 2.38497916e+04 9.86312303e+03 1.46560546e+04 | 2.38497916e+04 9.86312303e+03 1.46560546e+04 27 -1.01102301e+04 -1.35892967e+04 3.08845996e+03 | -1.01102301e+04 -1.35892967e+04 3.08845996e+03 28 -1.42621856e+04 5.03011399e+03 -1.92860768e+04 | -1.42621856e+04 5.03011399e+03 -1.92860768e+04 29 5.22624066e+02 -1.30394029e+03 1.54156226e+03 | 5.22624066e+02 -1.30394029e+03 1.54156226e+03 30 2.38497916e+04 9.86312303e+03 1.46560546e+04 | 2.38497916e+04 9.86312303e+03 1.46560546e+04 31 -1.01102301e+04 -1.35892967e+04 3.08845996e+03 | -1.01102301e+04 -1.35892967e+04 3.08845996e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTF (Configuration in file "config-Ti-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 63577.985851653335 2^p V(r_1,...,r_N) = 63577.98585165328 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.84556587e+04 1.27090735e+03 -5.81298375e+04 | -5.84556587e+04 1.27090735e+03 -5.81298375e+04 1 5.00179382e+03 -1.22350880e+04 -1.05247567e+04 | 5.00179382e+03 -1.22350880e+04 -1.05247567e+04 2 6.23541759e+04 2.05716020e+04 6.16207617e+04 | 6.23541759e+04 2.05716020e+04 6.16207617e+04 3 -8.90031106e+03 -9.60742126e+03 7.03383248e+03 | -8.90031106e+03 -9.60742126e+03 7.03383248e+03 4 -5.84556587e+04 1.27090735e+03 -5.81298375e+04 | -5.84556587e+04 1.27090735e+03 -5.81298375e+04 5 5.00179382e+03 -1.22350880e+04 -1.05247567e+04 | 5.00179382e+03 -1.22350880e+04 -1.05247567e+04 6 6.23541759e+04 2.05716020e+04 6.16207617e+04 | 6.23541759e+04 2.05716020e+04 6.16207617e+04 7 -8.90031106e+03 -9.60742126e+03 7.03383248e+03 | -8.90031106e+03 -9.60742126e+03 7.03383248e+03 8 -5.84556587e+04 1.27090735e+03 -5.81298375e+04 | -5.84556587e+04 1.27090735e+03 -5.81298375e+04 9 5.00179382e+03 -1.22350880e+04 -1.05247567e+04 | 5.00179382e+03 -1.22350880e+04 -1.05247567e+04 10 6.23541759e+04 2.05716020e+04 6.16207617e+04 | 6.23541759e+04 2.05716020e+04 6.16207617e+04 11 -8.90031106e+03 -9.60742126e+03 7.03383248e+03 | -8.90031106e+03 -9.60742126e+03 7.03383248e+03 12 -5.84556587e+04 1.27090735e+03 -5.81298375e+04 | -5.84556587e+04 1.27090735e+03 -5.81298375e+04 13 5.00179382e+03 -1.22350880e+04 -1.05247567e+04 | 5.00179382e+03 -1.22350880e+04 -1.05247567e+04 14 6.23541759e+04 2.05716020e+04 6.16207617e+04 | 6.23541759e+04 2.05716020e+04 6.16207617e+04 15 -8.90031106e+03 -9.60742126e+03 7.03383248e+03 | -8.90031106e+03 -9.60742126e+03 7.03383248e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFT (Configuration in file "config-Ti-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 43855.43798840678 2^p V(r_1,...,r_N) = 43855.437988406564 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.86910599e+02 -5.99248077e+03 7.04943994e+03 | 9.86910599e+02 -5.99248077e+03 7.04943994e+03 1 1.09481923e+04 2.85069527e+04 3.44544766e+04 | 1.09481923e+04 2.85069527e+04 3.44544766e+04 2 1.69795559e+03 -2.96573219e+04 -2.54005620e+04 | 1.69795559e+03 -2.96573219e+04 -2.54005620e+04 3 -1.36330585e+04 7.14285005e+03 -1.61033546e+04 | -1.36330585e+04 7.14285005e+03 -1.61033546e+04 4 9.86910599e+02 -5.99248077e+03 7.04943994e+03 | 9.86910599e+02 -5.99248077e+03 7.04943994e+03 5 1.09481923e+04 2.85069527e+04 3.44544766e+04 | 1.09481923e+04 2.85069527e+04 3.44544766e+04 6 1.69795559e+03 -2.96573219e+04 -2.54005620e+04 | 1.69795559e+03 -2.96573219e+04 -2.54005620e+04 7 -1.36330585e+04 7.14285005e+03 -1.61033546e+04 | -1.36330585e+04 7.14285005e+03 -1.61033546e+04 8 9.86910599e+02 -5.99248077e+03 7.04943994e+03 | 9.86910599e+02 -5.99248077e+03 7.04943994e+03 9 1.09481923e+04 2.85069527e+04 3.44544766e+04 | 1.09481923e+04 2.85069527e+04 3.44544766e+04 10 1.69795559e+03 -2.96573219e+04 -2.54005620e+04 | 1.69795559e+03 -2.96573219e+04 -2.54005620e+04 11 -1.36330585e+04 7.14285005e+03 -1.61033546e+04 | -1.36330585e+04 7.14285005e+03 -1.61033546e+04 12 9.86910599e+02 -5.99248077e+03 7.04943994e+03 | 9.86910599e+02 -5.99248077e+03 7.04943994e+03 13 1.09481923e+04 2.85069527e+04 3.44544766e+04 | 1.09481923e+04 2.85069527e+04 3.44544766e+04 14 1.69795559e+03 -2.96573219e+04 -2.54005620e+04 | 1.69795559e+03 -2.96573219e+04 -2.54005620e+04 15 -1.36330585e+04 7.14285005e+03 -1.61033546e+04 | -1.36330585e+04 7.14285005e+03 -1.61033546e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFF (Configuration in file "config-Ti-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9434.538798766673 2^p V(r_1,...,r_N) = 9434.538798766673 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.91437066e+03 -1.08695165e+04 -4.77497197e+03 | 3.91437066e+03 -1.08695165e+04 -4.77497197e+03 1 -1.26044098e+04 8.98823778e+03 -8.61742854e+03 | -1.26044098e+04 8.98823778e+03 -8.61742854e+03 2 1.47695152e+03 -2.94989071e+03 1.79982481e+03 | 1.47695152e+03 -2.94989071e+03 1.79982481e+03 3 7.21308767e+03 4.83116938e+03 1.15925757e+04 | 7.21308767e+03 4.83116938e+03 1.15925757e+04 4 3.91437066e+03 -1.08695165e+04 -4.77497197e+03 | 3.91437066e+03 -1.08695165e+04 -4.77497197e+03 5 -1.26044098e+04 8.98823778e+03 -8.61742854e+03 | -1.26044098e+04 8.98823778e+03 -8.61742854e+03 6 1.47695152e+03 -2.94989071e+03 1.79982481e+03 | 1.47695152e+03 -2.94989071e+03 1.79982481e+03 7 7.21308767e+03 4.83116938e+03 1.15925757e+04 | 7.21308767e+03 4.83116938e+03 1.15925757e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTT (Configuration in file "config-Ti-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 36451.22740684896 2^p V(r_1,...,r_N) = 36451.22740684876 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.50664304e+04 -4.15159065e+03 -9.06774224e+03 | -1.50664304e+04 -4.15159065e+03 -9.06774224e+03 1 1.34027386e+04 3.87799667e+03 8.92598904e+02 | 1.34027386e+04 3.87799667e+03 8.92598904e+02 2 2.02552231e+04 8.98984306e+03 7.64639590e+03 | 2.02552231e+04 8.98984306e+03 7.64639590e+03 3 -1.85915313e+04 -8.71624907e+03 5.28747445e+02 | -1.85915313e+04 -8.71624907e+03 5.28747445e+02 4 -1.50664304e+04 -4.15159065e+03 -9.06774224e+03 | -1.50664304e+04 -4.15159065e+03 -9.06774224e+03 5 1.34027386e+04 3.87799667e+03 8.92598904e+02 | 1.34027386e+04 3.87799667e+03 8.92598904e+02 6 2.02552231e+04 8.98984306e+03 7.64639590e+03 | 2.02552231e+04 8.98984306e+03 7.64639590e+03 7 -1.85915313e+04 -8.71624907e+03 5.28747445e+02 | -1.85915313e+04 -8.71624907e+03 5.28747445e+02 8 -1.50664304e+04 -4.15159065e+03 -9.06774224e+03 | -1.50664304e+04 -4.15159065e+03 -9.06774224e+03 9 1.34027386e+04 3.87799667e+03 8.92598904e+02 | 1.34027386e+04 3.87799667e+03 8.92598904e+02 10 2.02552231e+04 8.98984306e+03 7.64639590e+03 | 2.02552231e+04 8.98984306e+03 7.64639590e+03 11 -1.85915313e+04 -8.71624907e+03 5.28747445e+02 | -1.85915313e+04 -8.71624907e+03 5.28747445e+02 12 -1.50664304e+04 -4.15159065e+03 -9.06774224e+03 | -1.50664304e+04 -4.15159065e+03 -9.06774224e+03 13 1.34027386e+04 3.87799667e+03 8.92598904e+02 | 1.34027386e+04 3.87799667e+03 8.92598904e+02 14 2.02552231e+04 8.98984306e+03 7.64639590e+03 | 2.02552231e+04 8.98984306e+03 7.64639590e+03 15 -1.85915313e+04 -8.71624907e+03 5.28747445e+02 | -1.85915313e+04 -8.71624907e+03 5.28747445e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTF (Configuration in file "config-Ti-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12884.574100474596 2^p V(r_1,...,r_N) = 12884.574100474581 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.05833393e+04 -9.13569697e+03 -1.91263243e+03 | -1.05833393e+04 -9.13569697e+03 -1.91263243e+03 1 1.07455885e+04 9.01205146e+03 -1.86558636e+03 | 1.07455885e+04 9.01205146e+03 -1.86558636e+03 2 1.55812951e+04 1.52620560e+04 1.60629967e+03 | 1.55812951e+04 1.52620560e+04 1.60629967e+03 3 -1.57435443e+04 -1.51384105e+04 2.17191911e+03 | -1.57435443e+04 -1.51384105e+04 2.17191911e+03 4 -1.05833393e+04 -9.13569697e+03 -1.91263243e+03 | -1.05833393e+04 -9.13569697e+03 -1.91263243e+03 5 1.07455885e+04 9.01205146e+03 -1.86558636e+03 | 1.07455885e+04 9.01205146e+03 -1.86558636e+03 6 1.55812951e+04 1.52620560e+04 1.60629967e+03 | 1.55812951e+04 1.52620560e+04 1.60629967e+03 7 -1.57435443e+04 -1.51384105e+04 2.17191911e+03 | -1.57435443e+04 -1.51384105e+04 2.17191911e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FFT (Configuration in file "config-Ti-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 11696.057238761048 2^p V(r_1,...,r_N) = 11696.057238761046 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.65500675e+03 -2.92185470e+03 -5.55677186e+03 | -8.65500675e+03 -2.92185470e+03 -5.55677186e+03 1 6.32144940e+03 2.58456451e+03 3.88150009e+03 | 6.32144940e+03 2.58456451e+03 3.88150009e+03 2 1.60595438e+04 -1.17471992e+04 4.59108877e+03 | 1.60595438e+04 -1.17471992e+04 4.59108877e+03 3 -1.37259865e+04 1.20844894e+04 -2.91581700e+03 | -1.37259865e+04 1.20844894e+04 -2.91581700e+03 4 -8.65500675e+03 -2.92185470e+03 -5.55677186e+03 | -8.65500675e+03 -2.92185470e+03 -5.55677186e+03 5 6.32144940e+03 2.58456451e+03 3.88150009e+03 | 6.32144940e+03 2.58456451e+03 3.88150009e+03 6 1.60595438e+04 -1.17471992e+04 4.59108877e+03 | 1.60595438e+04 -1.17471992e+04 4.59108877e+03 7 -1.37259865e+04 1.20844894e+04 -2.91581700e+03 | -1.37259865e+04 1.20844894e+04 -2.91581700e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tl, PBC = TTT (Configuration in file "config-Tl-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10310.868929664086 2^p V(r_1,...,r_N) = 10310.868929663708 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.50806152e+03 -1.28445195e+03 2.86394897e+03 | -3.50806152e+03 -1.28445195e+03 2.86394897e+03 1 1.10075336e+03 1.13982817e+03 -2.10211757e+02 | 1.10075336e+03 1.13982817e+03 -2.10211757e+02 2 3.28499276e+03 -1.17697386e+03 -2.62229265e+03 | 3.28499276e+03 -1.17697386e+03 -2.62229265e+03 3 -8.77684598e+02 1.32159765e+03 -3.14445550e+01 | -8.77684598e+02 1.32159765e+03 -3.14445550e+01 4 -3.50806152e+03 -1.28445195e+03 2.86394897e+03 | -3.50806152e+03 -1.28445195e+03 2.86394897e+03 5 1.10075336e+03 1.13982817e+03 -2.10211757e+02 | 1.10075336e+03 1.13982817e+03 -2.10211757e+02 6 3.28499276e+03 -1.17697386e+03 -2.62229265e+03 | 3.28499276e+03 -1.17697386e+03 -2.62229265e+03 7 -8.77684598e+02 1.32159765e+03 -3.14445550e+01 | -8.77684598e+02 1.32159765e+03 -3.14445550e+01 8 -3.50806152e+03 -1.28445195e+03 2.86394897e+03 | -3.50806152e+03 -1.28445195e+03 2.86394897e+03 9 1.10075336e+03 1.13982817e+03 -2.10211757e+02 | 1.10075336e+03 1.13982817e+03 -2.10211757e+02 10 3.28499276e+03 -1.17697386e+03 -2.62229265e+03 | 3.28499276e+03 -1.17697386e+03 -2.62229265e+03 11 -8.77684598e+02 1.32159765e+03 -3.14445550e+01 | -8.77684598e+02 1.32159765e+03 -3.14445550e+01 12 -3.50806152e+03 -1.28445195e+03 2.86394897e+03 | -3.50806152e+03 -1.28445195e+03 2.86394897e+03 13 1.10075336e+03 1.13982817e+03 -2.10211757e+02 | 1.10075336e+03 1.13982817e+03 -2.10211757e+02 14 3.28499276e+03 -1.17697386e+03 -2.62229265e+03 | 3.28499276e+03 -1.17697386e+03 -2.62229265e+03 15 -8.77684598e+02 1.32159765e+03 -3.14445550e+01 | -8.77684598e+02 1.32159765e+03 -3.14445550e+01 16 -3.50806152e+03 -1.28445195e+03 2.86394897e+03 | -3.50806152e+03 -1.28445195e+03 2.86394897e+03 17 1.10075336e+03 1.13982817e+03 -2.10211757e+02 | 1.10075336e+03 1.13982817e+03 -2.10211757e+02 18 3.28499276e+03 -1.17697386e+03 -2.62229265e+03 | 3.28499276e+03 -1.17697386e+03 -2.62229265e+03 19 -8.77684598e+02 1.32159765e+03 -3.14445550e+01 | -8.77684598e+02 1.32159765e+03 -3.14445550e+01 20 -3.50806152e+03 -1.28445195e+03 2.86394897e+03 | -3.50806152e+03 -1.28445195e+03 2.86394897e+03 21 1.10075336e+03 1.13982817e+03 -2.10211757e+02 | 1.10075336e+03 1.13982817e+03 -2.10211757e+02 22 3.28499276e+03 -1.17697386e+03 -2.62229265e+03 | 3.28499276e+03 -1.17697386e+03 -2.62229265e+03 23 -8.77684598e+02 1.32159765e+03 -3.14445550e+01 | -8.77684598e+02 1.32159765e+03 -3.14445550e+01 24 -3.50806152e+03 -1.28445195e+03 2.86394897e+03 | -3.50806152e+03 -1.28445195e+03 2.86394897e+03 25 1.10075336e+03 1.13982817e+03 -2.10211757e+02 | 1.10075336e+03 1.13982817e+03 -2.10211757e+02 26 3.28499276e+03 -1.17697386e+03 -2.62229265e+03 | 3.28499276e+03 -1.17697386e+03 -2.62229265e+03 27 -8.77684598e+02 1.32159765e+03 -3.14445550e+01 | -8.77684598e+02 1.32159765e+03 -3.14445550e+01 28 -3.50806152e+03 -1.28445195e+03 2.86394897e+03 | -3.50806152e+03 -1.28445195e+03 2.86394897e+03 29 1.10075336e+03 1.13982817e+03 -2.10211757e+02 | 1.10075336e+03 1.13982817e+03 -2.10211757e+02 30 3.28499276e+03 -1.17697386e+03 -2.62229265e+03 | 3.28499276e+03 -1.17697386e+03 -2.62229265e+03 31 -8.77684598e+02 1.32159765e+03 -3.14445550e+01 | -8.77684598e+02 1.32159765e+03 -3.14445550e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tl, PBC = TTF (Configuration in file "config-Tl-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12836.907640942867 2^p V(r_1,...,r_N) = 12836.90764094285 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.75629336e+03 -5.05421820e+03 -2.13844224e+03 | -5.75629336e+03 -5.05421820e+03 -2.13844224e+03 1 9.34055827e+03 8.34382455e+03 -9.47153583e+03 | 9.34055827e+03 8.34382455e+03 -9.47153583e+03 2 1.59258271e+03 -5.31108544e+03 6.64633219e+03 | 1.59258271e+03 -5.31108544e+03 6.64633219e+03 3 -5.17684763e+03 2.02147910e+03 4.96364588e+03 | -5.17684763e+03 2.02147910e+03 4.96364588e+03 4 -5.75629336e+03 -5.05421820e+03 -2.13844224e+03 | -5.75629336e+03 -5.05421820e+03 -2.13844224e+03 5 9.34055827e+03 8.34382455e+03 -9.47153583e+03 | 9.34055827e+03 8.34382455e+03 -9.47153583e+03 6 1.59258271e+03 -5.31108544e+03 6.64633219e+03 | 1.59258271e+03 -5.31108544e+03 6.64633219e+03 7 -5.17684763e+03 2.02147910e+03 4.96364588e+03 | -5.17684763e+03 2.02147910e+03 4.96364588e+03 8 -5.75629336e+03 -5.05421820e+03 -2.13844224e+03 | -5.75629336e+03 -5.05421820e+03 -2.13844224e+03 9 9.34055827e+03 8.34382455e+03 -9.47153583e+03 | 9.34055827e+03 8.34382455e+03 -9.47153583e+03 10 1.59258271e+03 -5.31108544e+03 6.64633219e+03 | 1.59258271e+03 -5.31108544e+03 6.64633219e+03 11 -5.17684763e+03 2.02147910e+03 4.96364588e+03 | -5.17684763e+03 2.02147910e+03 4.96364588e+03 12 -5.75629336e+03 -5.05421820e+03 -2.13844224e+03 | -5.75629336e+03 -5.05421820e+03 -2.13844224e+03 13 9.34055827e+03 8.34382455e+03 -9.47153583e+03 | 9.34055827e+03 8.34382455e+03 -9.47153583e+03 14 1.59258271e+03 -5.31108544e+03 6.64633219e+03 | 1.59258271e+03 -5.31108544e+03 6.64633219e+03 15 -5.17684763e+03 2.02147910e+03 4.96364588e+03 | -5.17684763e+03 2.02147910e+03 4.96364588e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tl, PBC = TFT (Configuration in file "config-Tl-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5508.231242700378 2^p V(r_1,...,r_N) = 5508.231242700401 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.99362430e+03 -7.25937815e+02 -2.38656430e+03 | 2.99362430e+03 -7.25937815e+02 -2.38656430e+03 1 -1.84296752e+03 1.14295394e+03 6.60088443e+02 | -1.84296752e+03 1.14295394e+03 6.60088443e+02 2 -3.42153793e+03 -2.05047002e+03 2.25997620e+03 | -3.42153793e+03 -2.05047002e+03 2.25997620e+03 3 2.27088116e+03 1.63345390e+03 -5.33500344e+02 | 2.27088116e+03 1.63345390e+03 -5.33500344e+02 4 2.99362430e+03 -7.25937815e+02 -2.38656430e+03 | 2.99362430e+03 -7.25937815e+02 -2.38656430e+03 5 -1.84296752e+03 1.14295394e+03 6.60088443e+02 | -1.84296752e+03 1.14295394e+03 6.60088443e+02 6 -3.42153793e+03 -2.05047002e+03 2.25997620e+03 | -3.42153793e+03 -2.05047002e+03 2.25997620e+03 7 2.27088116e+03 1.63345390e+03 -5.33500344e+02 | 2.27088116e+03 1.63345390e+03 -5.33500344e+02 8 2.99362430e+03 -7.25937815e+02 -2.38656430e+03 | 2.99362430e+03 -7.25937815e+02 -2.38656430e+03 9 -1.84296752e+03 1.14295394e+03 6.60088443e+02 | -1.84296752e+03 1.14295394e+03 6.60088443e+02 10 -3.42153793e+03 -2.05047002e+03 2.25997620e+03 | -3.42153793e+03 -2.05047002e+03 2.25997620e+03 11 2.27088116e+03 1.63345390e+03 -5.33500344e+02 | 2.27088116e+03 1.63345390e+03 -5.33500344e+02 12 2.99362430e+03 -7.25937815e+02 -2.38656430e+03 | 2.99362430e+03 -7.25937815e+02 -2.38656430e+03 13 -1.84296752e+03 1.14295394e+03 6.60088443e+02 | -1.84296752e+03 1.14295394e+03 6.60088443e+02 14 -3.42153793e+03 -2.05047002e+03 2.25997620e+03 | -3.42153793e+03 -2.05047002e+03 2.25997620e+03 15 2.27088116e+03 1.63345390e+03 -5.33500344e+02 | 2.27088116e+03 1.63345390e+03 -5.33500344e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tl, PBC = TFF (Configuration in file "config-Tl-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1127.9231004196138 2^p V(r_1,...,r_N) = 1127.9231004196129 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.00013821e+03 -1.51149201e+03 -5.80793841e+02 | 1.00013821e+03 -1.51149201e+03 -5.80793841e+02 1 -9.77650507e+02 1.29705924e+03 -8.00057381e+02 | -9.77650507e+02 1.29705924e+03 -8.00057381e+02 2 -2.00322701e+02 -5.07342288e+02 6.90926251e+02 | -2.00322701e+02 -5.07342288e+02 6.90926251e+02 3 1.77834998e+02 7.21775056e+02 6.89924971e+02 | 1.77834998e+02 7.21775056e+02 6.89924971e+02 4 1.00013821e+03 -1.51149201e+03 -5.80793841e+02 | 1.00013821e+03 -1.51149201e+03 -5.80793841e+02 5 -9.77650507e+02 1.29705924e+03 -8.00057381e+02 | -9.77650507e+02 1.29705924e+03 -8.00057381e+02 6 -2.00322701e+02 -5.07342288e+02 6.90926251e+02 | -2.00322701e+02 -5.07342288e+02 6.90926251e+02 7 1.77834998e+02 7.21775056e+02 6.89924971e+02 | 1.77834998e+02 7.21775056e+02 6.89924971e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tl, PBC = FTT (Configuration in file "config-Tl-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4297.408170125762 2^p V(r_1,...,r_N) = 4297.408170125762 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.02936203e+03 6.99357823e+02 3.80062061e+02 | -1.02936203e+03 6.99357823e+02 3.80062061e+02 1 1.00823013e+03 -3.44691546e+03 3.22470355e+03 | 1.00823013e+03 -3.44691546e+03 3.22470355e+03 2 1.16201824e+03 2.96869253e+03 -2.64303525e+03 | 1.16201824e+03 2.96869253e+03 -2.64303525e+03 3 -1.14088635e+03 -2.21134899e+02 -9.61730365e+02 | -1.14088635e+03 -2.21134899e+02 -9.61730365e+02 4 -1.02936203e+03 6.99357823e+02 3.80062061e+02 | -1.02936203e+03 6.99357823e+02 3.80062061e+02 5 1.00823013e+03 -3.44691546e+03 3.22470355e+03 | 1.00823013e+03 -3.44691546e+03 3.22470355e+03 6 1.16201824e+03 2.96869253e+03 -2.64303525e+03 | 1.16201824e+03 2.96869253e+03 -2.64303525e+03 7 -1.14088635e+03 -2.21134899e+02 -9.61730365e+02 | -1.14088635e+03 -2.21134899e+02 -9.61730365e+02 8 -1.02936203e+03 6.99357823e+02 3.80062061e+02 | -1.02936203e+03 6.99357823e+02 3.80062061e+02 9 1.00823013e+03 -3.44691546e+03 3.22470355e+03 | 1.00823013e+03 -3.44691546e+03 3.22470355e+03 10 1.16201824e+03 2.96869253e+03 -2.64303525e+03 | 1.16201824e+03 2.96869253e+03 -2.64303525e+03 11 -1.14088635e+03 -2.21134899e+02 -9.61730365e+02 | -1.14088635e+03 -2.21134899e+02 -9.61730365e+02 12 -1.02936203e+03 6.99357823e+02 3.80062061e+02 | -1.02936203e+03 6.99357823e+02 3.80062061e+02 13 1.00823013e+03 -3.44691546e+03 3.22470355e+03 | 1.00823013e+03 -3.44691546e+03 3.22470355e+03 14 1.16201824e+03 2.96869253e+03 -2.64303525e+03 | 1.16201824e+03 2.96869253e+03 -2.64303525e+03 15 -1.14088635e+03 -2.21134899e+02 -9.61730365e+02 | -1.14088635e+03 -2.21134899e+02 -9.61730365e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tl, PBC = FTF (Configuration in file "config-Tl-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1778.9547696767663 2^p V(r_1,...,r_N) = 1778.9547696767659 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.03444326e+03 3.27565137e+02 -1.81146470e+03 | -1.03444326e+03 3.27565137e+02 -1.81146470e+03 1 5.88390217e+02 3.38009173e+02 -5.06338164e+02 | 5.88390217e+02 3.38009173e+02 -5.06338164e+02 2 2.49178665e+03 1.27171797e+03 1.75947546e+03 | 2.49178665e+03 1.27171797e+03 1.75947546e+03 3 -2.04573360e+03 -1.93729228e+03 5.58327411e+02 | -2.04573360e+03 -1.93729228e+03 5.58327411e+02 4 -1.03444326e+03 3.27565137e+02 -1.81146470e+03 | -1.03444326e+03 3.27565137e+02 -1.81146470e+03 5 5.88390217e+02 3.38009173e+02 -5.06338164e+02 | 5.88390217e+02 3.38009173e+02 -5.06338164e+02 6 2.49178665e+03 1.27171797e+03 1.75947546e+03 | 2.49178665e+03 1.27171797e+03 1.75947546e+03 7 -2.04573360e+03 -1.93729228e+03 5.58327411e+02 | -2.04573360e+03 -1.93729228e+03 5.58327411e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tl, PBC = FFT (Configuration in file "config-Tl-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 993.2966252272327 2^p V(r_1,...,r_N) = 993.2966252272337 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.19574770e+02 -6.21936525e+02 -2.16643077e+02 | -6.19574770e+02 -6.21936525e+02 -2.16643077e+02 1 6.12230289e+02 1.42254418e+03 -1.11450363e+03 | 6.12230289e+02 1.42254418e+03 -1.11450363e+03 2 4.19866515e+02 -1.26685361e+03 1.08722067e+03 | 4.19866515e+02 -1.26685361e+03 1.08722067e+03 3 -4.12522034e+02 4.66245956e+02 2.43926032e+02 | -4.12522034e+02 4.66245956e+02 2.43926032e+02 4 -6.19574770e+02 -6.21936525e+02 -2.16643077e+02 | -6.19574770e+02 -6.21936525e+02 -2.16643077e+02 5 6.12230289e+02 1.42254418e+03 -1.11450363e+03 | 6.12230289e+02 1.42254418e+03 -1.11450363e+03 6 4.19866515e+02 -1.26685361e+03 1.08722067e+03 | 4.19866515e+02 -1.26685361e+03 1.08722067e+03 7 -4.12522034e+02 4.66245956e+02 2.43926032e+02 | -4.12522034e+02 4.66245956e+02 2.43926032e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tm, PBC = TTT (Configuration in file "config-Tm-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 281758.1723841672 2^p V(r_1,...,r_N) = 281758.17238413315 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.57307845e+04 4.11439387e+04 -3.86234397e+04 | -6.57307845e+04 4.11439387e+04 -3.86234397e+04 1 5.11673252e+04 -3.73080121e+04 -3.61792516e+04 | 5.11673252e+04 -3.73080121e+04 -3.61792516e+04 2 4.24477863e+04 1.37970530e+04 5.32197702e+04 | 4.24477863e+04 1.37970530e+04 5.32197702e+04 3 -2.78843269e+04 -1.76329796e+04 2.15829211e+04 | -2.78843269e+04 -1.76329796e+04 2.15829211e+04 4 -6.57307845e+04 4.11439387e+04 -3.86234397e+04 | -6.57307845e+04 4.11439387e+04 -3.86234397e+04 5 5.11673252e+04 -3.73080121e+04 -3.61792516e+04 | 5.11673252e+04 -3.73080121e+04 -3.61792516e+04 6 4.24477863e+04 1.37970530e+04 5.32197702e+04 | 4.24477863e+04 1.37970530e+04 5.32197702e+04 7 -2.78843269e+04 -1.76329796e+04 2.15829211e+04 | -2.78843269e+04 -1.76329796e+04 2.15829211e+04 8 -6.57307845e+04 4.11439387e+04 -3.86234397e+04 | -6.57307845e+04 4.11439387e+04 -3.86234397e+04 9 5.11673252e+04 -3.73080121e+04 -3.61792516e+04 | 5.11673252e+04 -3.73080121e+04 -3.61792516e+04 10 4.24477863e+04 1.37970530e+04 5.32197702e+04 | 4.24477863e+04 1.37970530e+04 5.32197702e+04 11 -2.78843269e+04 -1.76329796e+04 2.15829211e+04 | -2.78843269e+04 -1.76329796e+04 2.15829211e+04 12 -6.57307845e+04 4.11439387e+04 -3.86234397e+04 | -6.57307845e+04 4.11439387e+04 -3.86234397e+04 13 5.11673252e+04 -3.73080121e+04 -3.61792516e+04 | 5.11673252e+04 -3.73080121e+04 -3.61792516e+04 14 4.24477863e+04 1.37970530e+04 5.32197702e+04 | 4.24477863e+04 1.37970530e+04 5.32197702e+04 15 -2.78843269e+04 -1.76329796e+04 2.15829211e+04 | -2.78843269e+04 -1.76329796e+04 2.15829211e+04 16 -6.57307845e+04 4.11439387e+04 -3.86234397e+04 | -6.57307845e+04 4.11439387e+04 -3.86234397e+04 17 5.11673252e+04 -3.73080121e+04 -3.61792516e+04 | 5.11673252e+04 -3.73080121e+04 -3.61792516e+04 18 4.24477863e+04 1.37970530e+04 5.32197702e+04 | 4.24477863e+04 1.37970530e+04 5.32197702e+04 19 -2.78843269e+04 -1.76329796e+04 2.15829211e+04 | -2.78843269e+04 -1.76329796e+04 2.15829211e+04 20 -6.57307845e+04 4.11439387e+04 -3.86234397e+04 | -6.57307845e+04 4.11439387e+04 -3.86234397e+04 21 5.11673252e+04 -3.73080121e+04 -3.61792516e+04 | 5.11673252e+04 -3.73080121e+04 -3.61792516e+04 22 4.24477863e+04 1.37970530e+04 5.32197702e+04 | 4.24477863e+04 1.37970530e+04 5.32197702e+04 23 -2.78843269e+04 -1.76329796e+04 2.15829211e+04 | -2.78843269e+04 -1.76329796e+04 2.15829211e+04 24 -6.57307845e+04 4.11439387e+04 -3.86234397e+04 | -6.57307845e+04 4.11439387e+04 -3.86234397e+04 25 5.11673252e+04 -3.73080121e+04 -3.61792516e+04 | 5.11673252e+04 -3.73080121e+04 -3.61792516e+04 26 4.24477863e+04 1.37970530e+04 5.32197702e+04 | 4.24477863e+04 1.37970530e+04 5.32197702e+04 27 -2.78843269e+04 -1.76329796e+04 2.15829211e+04 | -2.78843269e+04 -1.76329796e+04 2.15829211e+04 28 -6.57307845e+04 4.11439387e+04 -3.86234397e+04 | -6.57307845e+04 4.11439387e+04 -3.86234397e+04 29 5.11673252e+04 -3.73080121e+04 -3.61792516e+04 | 5.11673252e+04 -3.73080121e+04 -3.61792516e+04 30 4.24477863e+04 1.37970530e+04 5.32197702e+04 | 4.24477863e+04 1.37970530e+04 5.32197702e+04 31 -2.78843269e+04 -1.76329796e+04 2.15829211e+04 | -2.78843269e+04 -1.76329796e+04 2.15829211e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tm, PBC = TTF (Configuration in file "config-Tm-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 74808.20706836315 2^p V(r_1,...,r_N) = 74808.20706836371 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.11646513e+03 -2.11975421e+04 -3.06349193e+04 | 4.11646513e+03 -2.11975421e+04 -3.06349193e+04 1 7.48165681e+03 1.21770284e+04 -2.40553662e+04 | 7.48165681e+03 1.21770284e+04 -2.40553662e+04 2 -5.37580486e+03 -5.60590236e+03 1.62333240e+04 | -5.37580486e+03 -5.60590236e+03 1.62333240e+04 3 -6.22231709e+03 1.46264160e+04 3.84569615e+04 | -6.22231709e+03 1.46264160e+04 3.84569615e+04 4 4.11646513e+03 -2.11975421e+04 -3.06349193e+04 | 4.11646513e+03 -2.11975421e+04 -3.06349193e+04 5 7.48165681e+03 1.21770284e+04 -2.40553662e+04 | 7.48165681e+03 1.21770284e+04 -2.40553662e+04 6 -5.37580486e+03 -5.60590236e+03 1.62333240e+04 | -5.37580486e+03 -5.60590236e+03 1.62333240e+04 7 -6.22231709e+03 1.46264160e+04 3.84569615e+04 | -6.22231709e+03 1.46264160e+04 3.84569615e+04 8 4.11646513e+03 -2.11975421e+04 -3.06349193e+04 | 4.11646513e+03 -2.11975421e+04 -3.06349193e+04 9 7.48165681e+03 1.21770284e+04 -2.40553662e+04 | 7.48165681e+03 1.21770284e+04 -2.40553662e+04 10 -5.37580486e+03 -5.60590236e+03 1.62333240e+04 | -5.37580486e+03 -5.60590236e+03 1.62333240e+04 11 -6.22231709e+03 1.46264160e+04 3.84569615e+04 | -6.22231709e+03 1.46264160e+04 3.84569615e+04 12 4.11646513e+03 -2.11975421e+04 -3.06349193e+04 | 4.11646513e+03 -2.11975421e+04 -3.06349193e+04 13 7.48165681e+03 1.21770284e+04 -2.40553662e+04 | 7.48165681e+03 1.21770284e+04 -2.40553662e+04 14 -5.37580486e+03 -5.60590236e+03 1.62333240e+04 | -5.37580486e+03 -5.60590236e+03 1.62333240e+04 15 -6.22231709e+03 1.46264160e+04 3.84569615e+04 | -6.22231709e+03 1.46264160e+04 3.84569615e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tm, PBC = TFT (Configuration in file "config-Tm-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 525061.1655746327 2^p V(r_1,...,r_N) = 525061.1655746315 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.89390712e+05 -3.51990795e+05 -6.37244710e+04 | -3.89390712e+05 -3.51990795e+05 -6.37244710e+04 1 4.48504168e+05 4.17546177e+05 -2.88451453e+05 | 4.48504168e+05 4.17546177e+05 -2.88451453e+05 2 7.08501459e+04 -1.56178658e+05 2.23879269e+05 | 7.08501459e+04 -1.56178658e+05 2.23879269e+05 3 -1.29963602e+05 9.06232766e+04 1.28296656e+05 | -1.29963602e+05 9.06232766e+04 1.28296656e+05 4 -3.89390712e+05 -3.51990795e+05 -6.37244710e+04 | -3.89390712e+05 -3.51990795e+05 -6.37244710e+04 5 4.48504168e+05 4.17546177e+05 -2.88451453e+05 | 4.48504168e+05 4.17546177e+05 -2.88451453e+05 6 7.08501459e+04 -1.56178658e+05 2.23879269e+05 | 7.08501459e+04 -1.56178658e+05 2.23879269e+05 7 -1.29963602e+05 9.06232766e+04 1.28296656e+05 | -1.29963602e+05 9.06232766e+04 1.28296656e+05 8 -3.89390712e+05 -3.51990795e+05 -6.37244710e+04 | -3.89390712e+05 -3.51990795e+05 -6.37244710e+04 9 4.48504168e+05 4.17546177e+05 -2.88451453e+05 | 4.48504168e+05 4.17546177e+05 -2.88451453e+05 10 7.08501459e+04 -1.56178658e+05 2.23879269e+05 | 7.08501459e+04 -1.56178658e+05 2.23879269e+05 11 -1.29963602e+05 9.06232766e+04 1.28296656e+05 | -1.29963602e+05 9.06232766e+04 1.28296656e+05 12 -3.89390712e+05 -3.51990795e+05 -6.37244710e+04 | -3.89390712e+05 -3.51990795e+05 -6.37244710e+04 13 4.48504168e+05 4.17546177e+05 -2.88451453e+05 | 4.48504168e+05 4.17546177e+05 -2.88451453e+05 14 7.08501459e+04 -1.56178658e+05 2.23879269e+05 | 7.08501459e+04 -1.56178658e+05 2.23879269e+05 15 -1.29963602e+05 9.06232766e+04 1.28296656e+05 | -1.29963602e+05 9.06232766e+04 1.28296656e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tm, PBC = TFF (Configuration in file "config-Tm-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 30668.800397682262 2^p V(r_1,...,r_N) = 30668.80039768224 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.28702114e+04 -1.06662893e+04 -1.89937797e+04 | 1.28702114e+04 -1.06662893e+04 -1.89937797e+04 1 -3.33172947e+04 8.95269696e+03 -3.63362419e+04 | -3.33172947e+04 8.95269696e+03 -3.63362419e+04 2 -1.95368509e+04 -1.86956228e+04 1.73829664e+04 | -1.95368509e+04 -1.86956228e+04 1.73829664e+04 3 3.99839341e+04 2.04092151e+04 3.79470552e+04 | 3.99839341e+04 2.04092151e+04 3.79470552e+04 4 1.28702114e+04 -1.06662893e+04 -1.89937797e+04 | 1.28702114e+04 -1.06662893e+04 -1.89937797e+04 5 -3.33172947e+04 8.95269696e+03 -3.63362419e+04 | -3.33172947e+04 8.95269696e+03 -3.63362419e+04 6 -1.95368509e+04 -1.86956228e+04 1.73829664e+04 | -1.95368509e+04 -1.86956228e+04 1.73829664e+04 7 3.99839341e+04 2.04092151e+04 3.79470552e+04 | 3.99839341e+04 2.04092151e+04 3.79470552e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tm, PBC = FTT (Configuration in file "config-Tm-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 237320.14125182596 2^p V(r_1,...,r_N) = 237320.14125182483 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.81877724e+05 -7.59068971e+03 -1.73485457e+05 | -1.81877724e+05 -7.59068971e+03 -1.73485457e+05 1 6.49044497e+04 3.68710291e+04 -5.46249963e+04 | 6.49044497e+04 3.68710291e+04 -5.46249963e+04 2 1.78718770e+05 -7.06760965e+03 1.83705910e+05 | 1.78718770e+05 -7.06760965e+03 1.83705910e+05 3 -6.17454956e+04 -2.22127297e+04 4.44045429e+04 | -6.17454956e+04 -2.22127297e+04 4.44045429e+04 4 -1.81877724e+05 -7.59068971e+03 -1.73485457e+05 | -1.81877724e+05 -7.59068971e+03 -1.73485457e+05 5 6.49044497e+04 3.68710291e+04 -5.46249963e+04 | 6.49044497e+04 3.68710291e+04 -5.46249963e+04 6 1.78718770e+05 -7.06760965e+03 1.83705910e+05 | 1.78718770e+05 -7.06760965e+03 1.83705910e+05 7 -6.17454956e+04 -2.22127297e+04 4.44045429e+04 | -6.17454956e+04 -2.22127297e+04 4.44045429e+04 8 -1.81877724e+05 -7.59068971e+03 -1.73485457e+05 | -1.81877724e+05 -7.59068971e+03 -1.73485457e+05 9 6.49044497e+04 3.68710291e+04 -5.46249963e+04 | 6.49044497e+04 3.68710291e+04 -5.46249963e+04 10 1.78718770e+05 -7.06760965e+03 1.83705910e+05 | 1.78718770e+05 -7.06760965e+03 1.83705910e+05 11 -6.17454956e+04 -2.22127297e+04 4.44045429e+04 | -6.17454956e+04 -2.22127297e+04 4.44045429e+04 12 -1.81877724e+05 -7.59068971e+03 -1.73485457e+05 | -1.81877724e+05 -7.59068971e+03 -1.73485457e+05 13 6.49044497e+04 3.68710291e+04 -5.46249963e+04 | 6.49044497e+04 3.68710291e+04 -5.46249963e+04 14 1.78718770e+05 -7.06760965e+03 1.83705910e+05 | 1.78718770e+05 -7.06760965e+03 1.83705910e+05 15 -6.17454956e+04 -2.22127297e+04 4.44045429e+04 | -6.17454956e+04 -2.22127297e+04 4.44045429e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tm, PBC = FTF (Configuration in file "config-Tm-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19177.19783931866 2^p V(r_1,...,r_N) = 19177.19783931866 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.12374729e+04 -5.57438795e+03 -9.95964955e+03 | -1.12374729e+04 -5.57438795e+03 -9.95964955e+03 1 1.05983752e+04 1.32494856e+04 -1.18854363e+04 | 1.05983752e+04 1.32494856e+04 -1.18854363e+04 2 1.75976316e+04 -2.16676080e+04 1.55520134e+04 | 1.75976316e+04 -2.16676080e+04 1.55520134e+04 3 -1.69585340e+04 1.39925104e+04 6.29307248e+03 | -1.69585340e+04 1.39925104e+04 6.29307248e+03 4 -1.12374729e+04 -5.57438795e+03 -9.95964955e+03 | -1.12374729e+04 -5.57438795e+03 -9.95964955e+03 5 1.05983752e+04 1.32494856e+04 -1.18854363e+04 | 1.05983752e+04 1.32494856e+04 -1.18854363e+04 6 1.75976316e+04 -2.16676080e+04 1.55520134e+04 | 1.75976316e+04 -2.16676080e+04 1.55520134e+04 7 -1.69585340e+04 1.39925104e+04 6.29307248e+03 | -1.69585340e+04 1.39925104e+04 6.29307248e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Tm, PBC = FFT (Configuration in file "config-Tm-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 49401.6604672694 2^p V(r_1,...,r_N) = 49401.660467269445 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.01758294e+04 -8.74278981e+04 8.16830257e+04 | -2.01758294e+04 -8.74278981e+04 8.16830257e+04 1 1.78494143e+04 8.88574073e+03 1.33013400e+04 | 1.78494143e+04 8.88574073e+03 1.33013400e+04 2 1.98646905e+04 -1.77743551e+04 -6.45215761e+03 | 1.98646905e+04 -1.77743551e+04 -6.45215761e+03 3 -1.75382754e+04 9.63165125e+04 -8.85322081e+04 | -1.75382754e+04 9.63165125e+04 -8.85322081e+04 4 -2.01758294e+04 -8.74278981e+04 8.16830257e+04 | -2.01758294e+04 -8.74278981e+04 8.16830257e+04 5 1.78494143e+04 8.88574073e+03 1.33013400e+04 | 1.78494143e+04 8.88574073e+03 1.33013400e+04 6 1.98646905e+04 -1.77743551e+04 -6.45215761e+03 | 1.98646905e+04 -1.77743551e+04 -6.45215761e+03 7 -1.75382754e+04 9.63165125e+04 -8.85322081e+04 | -1.75382754e+04 9.63165125e+04 -8.85322081e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ts, PBC = TTT (Configuration in file "config-Ts-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 290376.7252648073 2^p V(r_1,...,r_N) = 290376.7252648023 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.34258936e+04 -1.48163753e+04 -5.34926668e+04 | 5.34258936e+04 -1.48163753e+04 -5.34926668e+04 1 -2.51894957e+04 6.29426335e+04 -5.79218676e+04 | -2.51894957e+04 6.29426335e+04 -5.79218676e+04 2 -9.67897213e+04 -1.11147479e+05 8.06494532e+04 | -9.67897213e+04 -1.11147479e+05 8.06494532e+04 3 6.85533234e+04 6.30212210e+04 3.07650812e+04 | 6.85533234e+04 6.30212210e+04 3.07650812e+04 4 5.34258936e+04 -1.48163753e+04 -5.34926668e+04 | 5.34258936e+04 -1.48163753e+04 -5.34926668e+04 5 -2.51894957e+04 6.29426335e+04 -5.79218676e+04 | -2.51894957e+04 6.29426335e+04 -5.79218676e+04 6 -9.67897213e+04 -1.11147479e+05 8.06494532e+04 | -9.67897213e+04 -1.11147479e+05 8.06494532e+04 7 6.85533234e+04 6.30212210e+04 3.07650812e+04 | 6.85533234e+04 6.30212210e+04 3.07650812e+04 8 5.34258936e+04 -1.48163753e+04 -5.34926668e+04 | 5.34258936e+04 -1.48163753e+04 -5.34926668e+04 9 -2.51894957e+04 6.29426335e+04 -5.79218676e+04 | -2.51894957e+04 6.29426335e+04 -5.79218676e+04 10 -9.67897213e+04 -1.11147479e+05 8.06494532e+04 | -9.67897213e+04 -1.11147479e+05 8.06494532e+04 11 6.85533234e+04 6.30212210e+04 3.07650812e+04 | 6.85533234e+04 6.30212210e+04 3.07650812e+04 12 5.34258936e+04 -1.48163753e+04 -5.34926668e+04 | 5.34258936e+04 -1.48163753e+04 -5.34926668e+04 13 -2.51894957e+04 6.29426335e+04 -5.79218676e+04 | -2.51894957e+04 6.29426335e+04 -5.79218676e+04 14 -9.67897213e+04 -1.11147479e+05 8.06494532e+04 | -9.67897213e+04 -1.11147479e+05 8.06494532e+04 15 6.85533234e+04 6.30212210e+04 3.07650812e+04 | 6.85533234e+04 6.30212210e+04 3.07650812e+04 16 5.34258936e+04 -1.48163753e+04 -5.34926668e+04 | 5.34258936e+04 -1.48163753e+04 -5.34926668e+04 17 -2.51894957e+04 6.29426335e+04 -5.79218676e+04 | -2.51894957e+04 6.29426335e+04 -5.79218676e+04 18 -9.67897213e+04 -1.11147479e+05 8.06494532e+04 | -9.67897213e+04 -1.11147479e+05 8.06494532e+04 19 6.85533234e+04 6.30212210e+04 3.07650812e+04 | 6.85533234e+04 6.30212210e+04 3.07650812e+04 20 5.34258936e+04 -1.48163753e+04 -5.34926668e+04 | 5.34258936e+04 -1.48163753e+04 -5.34926668e+04 21 -2.51894957e+04 6.29426335e+04 -5.79218676e+04 | -2.51894957e+04 6.29426335e+04 -5.79218676e+04 22 -9.67897213e+04 -1.11147479e+05 8.06494532e+04 | -9.67897213e+04 -1.11147479e+05 8.06494532e+04 23 6.85533234e+04 6.30212210e+04 3.07650812e+04 | 6.85533234e+04 6.30212210e+04 3.07650812e+04 24 5.34258936e+04 -1.48163753e+04 -5.34926668e+04 | 5.34258936e+04 -1.48163753e+04 -5.34926668e+04 25 -2.51894957e+04 6.29426335e+04 -5.79218676e+04 | -2.51894957e+04 6.29426335e+04 -5.79218676e+04 26 -9.67897213e+04 -1.11147479e+05 8.06494532e+04 | -9.67897213e+04 -1.11147479e+05 8.06494532e+04 27 6.85533234e+04 6.30212210e+04 3.07650812e+04 | 6.85533234e+04 6.30212210e+04 3.07650812e+04 28 5.34258936e+04 -1.48163753e+04 -5.34926668e+04 | 5.34258936e+04 -1.48163753e+04 -5.34926668e+04 29 -2.51894957e+04 6.29426335e+04 -5.79218676e+04 | -2.51894957e+04 6.29426335e+04 -5.79218676e+04 30 -9.67897213e+04 -1.11147479e+05 8.06494532e+04 | -9.67897213e+04 -1.11147479e+05 8.06494532e+04 31 6.85533234e+04 6.30212210e+04 3.07650812e+04 | 6.85533234e+04 6.30212210e+04 3.07650812e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ts, PBC = TTF (Configuration in file "config-Ts-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 84956.60445756698 2^p V(r_1,...,r_N) = 84956.60445756812 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.58249035e+04 -2.82994776e+04 -4.92991687e+04 | -4.58249035e+04 -2.82994776e+04 -4.92991687e+04 1 1.12511912e+04 2.94565968e+04 -2.80352501e+04 | 1.12511912e+04 2.94565968e+04 -2.80352501e+04 2 2.58425190e+04 -2.61916950e+04 5.43666287e+04 | 2.58425190e+04 -2.61916950e+04 5.43666287e+04 3 8.73119334e+03 2.50345758e+04 2.29677901e+04 | 8.73119334e+03 2.50345758e+04 2.29677901e+04 4 -4.58249035e+04 -2.82994776e+04 -4.92991687e+04 | -4.58249035e+04 -2.82994776e+04 -4.92991687e+04 5 1.12511912e+04 2.94565968e+04 -2.80352501e+04 | 1.12511912e+04 2.94565968e+04 -2.80352501e+04 6 2.58425190e+04 -2.61916950e+04 5.43666287e+04 | 2.58425190e+04 -2.61916950e+04 5.43666287e+04 7 8.73119334e+03 2.50345758e+04 2.29677901e+04 | 8.73119334e+03 2.50345758e+04 2.29677901e+04 8 -4.58249035e+04 -2.82994776e+04 -4.92991687e+04 | -4.58249035e+04 -2.82994776e+04 -4.92991687e+04 9 1.12511912e+04 2.94565968e+04 -2.80352501e+04 | 1.12511912e+04 2.94565968e+04 -2.80352501e+04 10 2.58425190e+04 -2.61916950e+04 5.43666287e+04 | 2.58425190e+04 -2.61916950e+04 5.43666287e+04 11 8.73119334e+03 2.50345758e+04 2.29677901e+04 | 8.73119334e+03 2.50345758e+04 2.29677901e+04 12 -4.58249035e+04 -2.82994776e+04 -4.92991687e+04 | -4.58249035e+04 -2.82994776e+04 -4.92991687e+04 13 1.12511912e+04 2.94565968e+04 -2.80352501e+04 | 1.12511912e+04 2.94565968e+04 -2.80352501e+04 14 2.58425190e+04 -2.61916950e+04 5.43666287e+04 | 2.58425190e+04 -2.61916950e+04 5.43666287e+04 15 8.73119334e+03 2.50345758e+04 2.29677901e+04 | 8.73119334e+03 2.50345758e+04 2.29677901e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ts, PBC = TFT (Configuration in file "config-Ts-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 67460.37365264265 2^p V(r_1,...,r_N) = 67460.3736526424 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.90344196e+04 -1.12948805e+04 1.14947181e+04 | -1.90344196e+04 -1.12948805e+04 1.14947181e+04 1 4.49232568e+04 2.01712931e+04 5.09547596e+04 | 4.49232568e+04 2.01712931e+04 5.09547596e+04 2 9.59569038e+03 -2.75700815e+04 -2.63693765e+04 | 9.59569038e+03 -2.75700815e+04 -2.63693765e+04 3 -3.54845277e+04 1.86936688e+04 -3.60801013e+04 | -3.54845277e+04 1.86936688e+04 -3.60801013e+04 4 -1.90344196e+04 -1.12948805e+04 1.14947181e+04 | -1.90344196e+04 -1.12948805e+04 1.14947181e+04 5 4.49232568e+04 2.01712931e+04 5.09547596e+04 | 4.49232568e+04 2.01712931e+04 5.09547596e+04 6 9.59569038e+03 -2.75700815e+04 -2.63693765e+04 | 9.59569038e+03 -2.75700815e+04 -2.63693765e+04 7 -3.54845277e+04 1.86936688e+04 -3.60801013e+04 | -3.54845277e+04 1.86936688e+04 -3.60801013e+04 8 -1.90344196e+04 -1.12948805e+04 1.14947181e+04 | -1.90344196e+04 -1.12948805e+04 1.14947181e+04 9 4.49232568e+04 2.01712931e+04 5.09547596e+04 | 4.49232568e+04 2.01712931e+04 5.09547596e+04 10 9.59569038e+03 -2.75700815e+04 -2.63693765e+04 | 9.59569038e+03 -2.75700815e+04 -2.63693765e+04 11 -3.54845277e+04 1.86936688e+04 -3.60801013e+04 | -3.54845277e+04 1.86936688e+04 -3.60801013e+04 12 -1.90344196e+04 -1.12948805e+04 1.14947181e+04 | -1.90344196e+04 -1.12948805e+04 1.14947181e+04 13 4.49232568e+04 2.01712931e+04 5.09547596e+04 | 4.49232568e+04 2.01712931e+04 5.09547596e+04 14 9.59569038e+03 -2.75700815e+04 -2.63693765e+04 | 9.59569038e+03 -2.75700815e+04 -2.63693765e+04 15 -3.54845277e+04 1.86936688e+04 -3.60801013e+04 | -3.54845277e+04 1.86936688e+04 -3.60801013e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ts, PBC = TFF (Configuration in file "config-Ts-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 25106.047407100858 2^p V(r_1,...,r_N) = 25106.047407100854 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.81984512e+04 -7.07742125e+03 -2.20137279e+04 | 1.81984512e+04 -7.07742125e+03 -2.20137279e+04 1 7.75138985e+02 2.53710255e+04 -2.36399874e+04 | 7.75138985e+02 2.53710255e+04 -2.36399874e+04 2 -1.24171653e+04 -2.52468266e+04 3.78070496e+04 | -1.24171653e+04 -2.52468266e+04 3.78070496e+04 3 -6.55642482e+03 6.95322235e+03 7.84666564e+03 | -6.55642482e+03 6.95322235e+03 7.84666564e+03 4 1.81984512e+04 -7.07742125e+03 -2.20137279e+04 | 1.81984512e+04 -7.07742125e+03 -2.20137279e+04 5 7.75138985e+02 2.53710255e+04 -2.36399874e+04 | 7.75138985e+02 2.53710255e+04 -2.36399874e+04 6 -1.24171653e+04 -2.52468266e+04 3.78070496e+04 | -1.24171653e+04 -2.52468266e+04 3.78070496e+04 7 -6.55642482e+03 6.95322235e+03 7.84666564e+03 | -6.55642482e+03 6.95322235e+03 7.84666564e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ts, PBC = FTT (Configuration in file "config-Ts-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 67892.06631606696 2^p V(r_1,...,r_N) = 67892.06631606688 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.78768353e+04 3.58628230e+04 -7.12749914e+03 | -3.78768353e+04 3.58628230e+04 -7.12749914e+03 1 4.58254588e+04 -2.58163724e+04 -1.26323131e+04 | 4.58254588e+04 -2.58163724e+04 -1.26323131e+04 2 2.84389558e+04 -2.04297493e+04 7.84537063e+03 | 2.84389558e+04 -2.04297493e+04 7.84537063e+03 3 -3.63875793e+04 1.03832987e+04 1.19144416e+04 | -3.63875793e+04 1.03832987e+04 1.19144416e+04 4 -3.78768353e+04 3.58628230e+04 -7.12749914e+03 | -3.78768353e+04 3.58628230e+04 -7.12749914e+03 5 4.58254588e+04 -2.58163724e+04 -1.26323131e+04 | 4.58254588e+04 -2.58163724e+04 -1.26323131e+04 6 2.84389558e+04 -2.04297493e+04 7.84537063e+03 | 2.84389558e+04 -2.04297493e+04 7.84537063e+03 7 -3.63875793e+04 1.03832987e+04 1.19144416e+04 | -3.63875793e+04 1.03832987e+04 1.19144416e+04 8 -3.78768353e+04 3.58628230e+04 -7.12749914e+03 | -3.78768353e+04 3.58628230e+04 -7.12749914e+03 9 4.58254588e+04 -2.58163724e+04 -1.26323131e+04 | 4.58254588e+04 -2.58163724e+04 -1.26323131e+04 10 2.84389558e+04 -2.04297493e+04 7.84537063e+03 | 2.84389558e+04 -2.04297493e+04 7.84537063e+03 11 -3.63875793e+04 1.03832987e+04 1.19144416e+04 | -3.63875793e+04 1.03832987e+04 1.19144416e+04 12 -3.78768353e+04 3.58628230e+04 -7.12749914e+03 | -3.78768353e+04 3.58628230e+04 -7.12749914e+03 13 4.58254588e+04 -2.58163724e+04 -1.26323131e+04 | 4.58254588e+04 -2.58163724e+04 -1.26323131e+04 14 2.84389558e+04 -2.04297493e+04 7.84537063e+03 | 2.84389558e+04 -2.04297493e+04 7.84537063e+03 15 -3.63875793e+04 1.03832987e+04 1.19144416e+04 | -3.63875793e+04 1.03832987e+04 1.19144416e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ts, PBC = FTF (Configuration in file "config-Ts-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 28257.498085867475 2^p V(r_1,...,r_N) = 28257.49808586748 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.25616386e+04 -2.51046758e+04 -3.24815374e+04 | -1.25616386e+04 -2.51046758e+04 -3.24815374e+04 1 1.90300167e+04 1.01336040e+03 -2.84737499e+04 | 1.90300167e+04 1.01336040e+03 -2.84737499e+04 2 1.13009008e+04 2.67492656e+03 1.04072727e+04 | 1.13009008e+04 2.67492656e+03 1.04072727e+04 3 -1.77692789e+04 2.14163888e+04 5.05480146e+04 | -1.77692789e+04 2.14163888e+04 5.05480146e+04 4 -1.25616386e+04 -2.51046758e+04 -3.24815374e+04 | -1.25616386e+04 -2.51046758e+04 -3.24815374e+04 5 1.90300167e+04 1.01336040e+03 -2.84737499e+04 | 1.90300167e+04 1.01336040e+03 -2.84737499e+04 6 1.13009008e+04 2.67492656e+03 1.04072727e+04 | 1.13009008e+04 2.67492656e+03 1.04072727e+04 7 -1.77692789e+04 2.14163888e+04 5.05480146e+04 | -1.77692789e+04 2.14163888e+04 5.05480146e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ts, PBC = FFT (Configuration in file "config-Ts-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 62678.44190261721 2^p V(r_1,...,r_N) = 62678.441902617145 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.86042216e+04 -6.41558858e+04 -1.25421053e+04 | -5.86042216e+04 -6.41558858e+04 -1.25421053e+04 1 9.99669772e+04 6.98213120e+04 -6.59300755e+04 | 9.99669772e+04 6.98213120e+04 -6.59300755e+04 2 2.58086455e+04 -3.58411002e+04 1.61587253e+04 | 2.58086455e+04 -3.58411002e+04 1.61587253e+04 3 -6.71714012e+04 3.01756740e+04 6.23134555e+04 | -6.71714012e+04 3.01756740e+04 6.23134555e+04 4 -5.86042216e+04 -6.41558858e+04 -1.25421053e+04 | -5.86042216e+04 -6.41558858e+04 -1.25421053e+04 5 9.99669772e+04 6.98213120e+04 -6.59300755e+04 | 9.99669772e+04 6.98213120e+04 -6.59300755e+04 6 2.58086455e+04 -3.58411002e+04 1.61587253e+04 | 2.58086455e+04 -3.58411002e+04 1.61587253e+04 7 -6.71714012e+04 3.01756740e+04 6.23134555e+04 | -6.71714012e+04 3.01756740e+04 6.23134555e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TTT (Configuration in file "config-U-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 428348.28575591877 2^p V(r_1,...,r_N) = 428348.28575596167 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.17994532e+04 -5.26858163e+04 -7.51224130e+03 | -4.17994532e+04 -5.26858163e+04 -7.51224130e+03 1 6.04121176e+04 8.53717002e+04 -1.81498548e+04 | 6.04121176e+04 8.53717002e+04 -1.81498548e+04 2 3.36032271e+04 -8.15516764e+04 4.30841133e+04 | 3.36032271e+04 -8.15516764e+04 4.30841133e+04 3 -5.22158915e+04 4.88657925e+04 -1.74220173e+04 | -5.22158915e+04 4.88657925e+04 -1.74220173e+04 4 -4.17994532e+04 -5.26858163e+04 -7.51224130e+03 | -4.17994532e+04 -5.26858163e+04 -7.51224130e+03 5 6.04121176e+04 8.53717002e+04 -1.81498548e+04 | 6.04121176e+04 8.53717002e+04 -1.81498548e+04 6 3.36032271e+04 -8.15516764e+04 4.30841133e+04 | 3.36032271e+04 -8.15516764e+04 4.30841133e+04 7 -5.22158915e+04 4.88657925e+04 -1.74220173e+04 | -5.22158915e+04 4.88657925e+04 -1.74220173e+04 8 -4.17994532e+04 -5.26858163e+04 -7.51224130e+03 | -4.17994532e+04 -5.26858163e+04 -7.51224130e+03 9 6.04121176e+04 8.53717002e+04 -1.81498548e+04 | 6.04121176e+04 8.53717002e+04 -1.81498548e+04 10 3.36032271e+04 -8.15516764e+04 4.30841133e+04 | 3.36032271e+04 -8.15516764e+04 4.30841133e+04 11 -5.22158915e+04 4.88657925e+04 -1.74220173e+04 | -5.22158915e+04 4.88657925e+04 -1.74220173e+04 12 -4.17994532e+04 -5.26858163e+04 -7.51224130e+03 | -4.17994532e+04 -5.26858163e+04 -7.51224130e+03 13 6.04121176e+04 8.53717002e+04 -1.81498548e+04 | 6.04121176e+04 8.53717002e+04 -1.81498548e+04 14 3.36032271e+04 -8.15516764e+04 4.30841133e+04 | 3.36032271e+04 -8.15516764e+04 4.30841133e+04 15 -5.22158915e+04 4.88657925e+04 -1.74220173e+04 | -5.22158915e+04 4.88657925e+04 -1.74220173e+04 16 -4.17994532e+04 -5.26858163e+04 -7.51224130e+03 | -4.17994532e+04 -5.26858163e+04 -7.51224130e+03 17 6.04121176e+04 8.53717002e+04 -1.81498548e+04 | 6.04121176e+04 8.53717002e+04 -1.81498548e+04 18 3.36032271e+04 -8.15516764e+04 4.30841133e+04 | 3.36032271e+04 -8.15516764e+04 4.30841133e+04 19 -5.22158915e+04 4.88657925e+04 -1.74220173e+04 | -5.22158915e+04 4.88657925e+04 -1.74220173e+04 20 -4.17994532e+04 -5.26858163e+04 -7.51224130e+03 | -4.17994532e+04 -5.26858163e+04 -7.51224130e+03 21 6.04121176e+04 8.53717002e+04 -1.81498548e+04 | 6.04121176e+04 8.53717002e+04 -1.81498548e+04 22 3.36032271e+04 -8.15516764e+04 4.30841133e+04 | 3.36032271e+04 -8.15516764e+04 4.30841133e+04 23 -5.22158915e+04 4.88657925e+04 -1.74220173e+04 | -5.22158915e+04 4.88657925e+04 -1.74220173e+04 24 -4.17994532e+04 -5.26858163e+04 -7.51224130e+03 | -4.17994532e+04 -5.26858163e+04 -7.51224130e+03 25 6.04121176e+04 8.53717002e+04 -1.81498548e+04 | 6.04121176e+04 8.53717002e+04 -1.81498548e+04 26 3.36032271e+04 -8.15516764e+04 4.30841133e+04 | 3.36032271e+04 -8.15516764e+04 4.30841133e+04 27 -5.22158915e+04 4.88657925e+04 -1.74220173e+04 | -5.22158915e+04 4.88657925e+04 -1.74220173e+04 28 -4.17994532e+04 -5.26858163e+04 -7.51224130e+03 | -4.17994532e+04 -5.26858163e+04 -7.51224130e+03 29 6.04121176e+04 8.53717002e+04 -1.81498548e+04 | 6.04121176e+04 8.53717002e+04 -1.81498548e+04 30 3.36032271e+04 -8.15516764e+04 4.30841133e+04 | 3.36032271e+04 -8.15516764e+04 4.30841133e+04 31 -5.22158915e+04 4.88657925e+04 -1.74220173e+04 | -5.22158915e+04 4.88657925e+04 -1.74220173e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TTF (Configuration in file "config-U-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 319417.34265515505 2^p V(r_1,...,r_N) = 319417.34265515243 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.86770984e+04 -3.46424242e+04 -6.85489149e+04 | -9.86770984e+04 -3.46424242e+04 -6.85489149e+04 1 1.21866937e+05 4.77892134e+04 -9.43053620e+04 | 1.21866937e+05 4.77892134e+04 -9.43053620e+04 2 1.72129006e+05 1.27086842e+05 6.06740017e+04 | 1.72129006e+05 1.27086842e+05 6.06740017e+04 3 -1.95318844e+05 -1.40233631e+05 1.02180275e+05 | -1.95318844e+05 -1.40233631e+05 1.02180275e+05 4 -9.86770984e+04 -3.46424242e+04 -6.85489149e+04 | -9.86770984e+04 -3.46424242e+04 -6.85489149e+04 5 1.21866937e+05 4.77892134e+04 -9.43053620e+04 | 1.21866937e+05 4.77892134e+04 -9.43053620e+04 6 1.72129006e+05 1.27086842e+05 6.06740017e+04 | 1.72129006e+05 1.27086842e+05 6.06740017e+04 7 -1.95318844e+05 -1.40233631e+05 1.02180275e+05 | -1.95318844e+05 -1.40233631e+05 1.02180275e+05 8 -9.86770984e+04 -3.46424242e+04 -6.85489149e+04 | -9.86770984e+04 -3.46424242e+04 -6.85489149e+04 9 1.21866937e+05 4.77892134e+04 -9.43053620e+04 | 1.21866937e+05 4.77892134e+04 -9.43053620e+04 10 1.72129006e+05 1.27086842e+05 6.06740017e+04 | 1.72129006e+05 1.27086842e+05 6.06740017e+04 11 -1.95318844e+05 -1.40233631e+05 1.02180275e+05 | -1.95318844e+05 -1.40233631e+05 1.02180275e+05 12 -9.86770984e+04 -3.46424242e+04 -6.85489149e+04 | -9.86770984e+04 -3.46424242e+04 -6.85489149e+04 13 1.21866937e+05 4.77892134e+04 -9.43053620e+04 | 1.21866937e+05 4.77892134e+04 -9.43053620e+04 14 1.72129006e+05 1.27086842e+05 6.06740017e+04 | 1.72129006e+05 1.27086842e+05 6.06740017e+04 15 -1.95318844e+05 -1.40233631e+05 1.02180275e+05 | -1.95318844e+05 -1.40233631e+05 1.02180275e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TFT (Configuration in file "config-U-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 282593.74030693044 2^p V(r_1,...,r_N) = 282593.740306929 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.81001327e+04 -9.09491829e+04 -8.89012083e+04 | -6.81001327e+04 -9.09491829e+04 -8.89012083e+04 1 1.42732343e+05 5.66278079e+04 -1.42064273e+05 | 1.42732343e+05 5.66278079e+04 -1.42064273e+05 2 8.54373639e+04 -6.17351194e+04 4.43141746e+04 | 8.54373639e+04 -6.17351194e+04 4.43141746e+04 3 -1.60069574e+05 9.60564944e+04 1.86651307e+05 | -1.60069574e+05 9.60564944e+04 1.86651307e+05 4 -6.81001327e+04 -9.09491829e+04 -8.89012083e+04 | -6.81001327e+04 -9.09491829e+04 -8.89012083e+04 5 1.42732343e+05 5.66278079e+04 -1.42064273e+05 | 1.42732343e+05 5.66278079e+04 -1.42064273e+05 6 8.54373639e+04 -6.17351194e+04 4.43141746e+04 | 8.54373639e+04 -6.17351194e+04 4.43141746e+04 7 -1.60069574e+05 9.60564944e+04 1.86651307e+05 | -1.60069574e+05 9.60564944e+04 1.86651307e+05 8 -6.81001327e+04 -9.09491829e+04 -8.89012083e+04 | -6.81001327e+04 -9.09491829e+04 -8.89012083e+04 9 1.42732343e+05 5.66278079e+04 -1.42064273e+05 | 1.42732343e+05 5.66278079e+04 -1.42064273e+05 10 8.54373639e+04 -6.17351194e+04 4.43141746e+04 | 8.54373639e+04 -6.17351194e+04 4.43141746e+04 11 -1.60069574e+05 9.60564944e+04 1.86651307e+05 | -1.60069574e+05 9.60564944e+04 1.86651307e+05 12 -6.81001327e+04 -9.09491829e+04 -8.89012083e+04 | -6.81001327e+04 -9.09491829e+04 -8.89012083e+04 13 1.42732343e+05 5.66278079e+04 -1.42064273e+05 | 1.42732343e+05 5.66278079e+04 -1.42064273e+05 14 8.54373639e+04 -6.17351194e+04 4.43141746e+04 | 8.54373639e+04 -6.17351194e+04 4.43141746e+04 15 -1.60069574e+05 9.60564944e+04 1.86651307e+05 | -1.60069574e+05 9.60564944e+04 1.86651307e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TFF (Configuration in file "config-U-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 40997.64212978504 2^p V(r_1,...,r_N) = 40997.64212978502 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.26595090e+04 -3.06607113e+04 -2.77386199e+04 | 3.26595090e+04 -3.06607113e+04 -2.77386199e+04 1 -2.25894327e+04 3.42827861e+04 -9.30446721e+03 | -2.25894327e+04 3.42827861e+04 -9.30446721e+03 2 -3.39251766e+04 -3.67253538e+04 2.15806740e+04 | -3.39251766e+04 -3.67253538e+04 2.15806740e+04 3 2.38551003e+04 3.31032789e+04 1.54624131e+04 | 2.38551003e+04 3.31032789e+04 1.54624131e+04 4 3.26595090e+04 -3.06607113e+04 -2.77386199e+04 | 3.26595090e+04 -3.06607113e+04 -2.77386199e+04 5 -2.25894327e+04 3.42827861e+04 -9.30446721e+03 | -2.25894327e+04 3.42827861e+04 -9.30446721e+03 6 -3.39251766e+04 -3.67253538e+04 2.15806740e+04 | -3.39251766e+04 -3.67253538e+04 2.15806740e+04 7 2.38551003e+04 3.31032789e+04 1.54624131e+04 | 2.38551003e+04 3.31032789e+04 1.54624131e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FTT (Configuration in file "config-U-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 877866.7691033282 2^p V(r_1,...,r_N) = 877866.7691033153 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.09353587e+05 5.53457917e+05 4.02961622e+05 | -1.09353587e+05 5.53457917e+05 4.02961622e+05 1 6.36031405e+05 -2.47158693e+05 4.61498478e+05 | 6.36031405e+05 -2.47158693e+05 4.61498478e+05 2 1.14148474e+05 5.91024487e+04 -6.90882077e+04 | 1.14148474e+05 5.91024487e+04 -6.90882077e+04 3 -6.40826291e+05 -3.65401673e+05 -7.95371893e+05 | -6.40826291e+05 -3.65401673e+05 -7.95371893e+05 4 -1.09353587e+05 5.53457917e+05 4.02961622e+05 | -1.09353587e+05 5.53457917e+05 4.02961622e+05 5 6.36031405e+05 -2.47158693e+05 4.61498478e+05 | 6.36031405e+05 -2.47158693e+05 4.61498478e+05 6 1.14148474e+05 5.91024487e+04 -6.90882077e+04 | 1.14148474e+05 5.91024487e+04 -6.90882077e+04 7 -6.40826291e+05 -3.65401673e+05 -7.95371893e+05 | -6.40826291e+05 -3.65401673e+05 -7.95371893e+05 8 -1.09353587e+05 5.53457917e+05 4.02961622e+05 | -1.09353587e+05 5.53457917e+05 4.02961622e+05 9 6.36031405e+05 -2.47158693e+05 4.61498478e+05 | 6.36031405e+05 -2.47158693e+05 4.61498478e+05 10 1.14148474e+05 5.91024487e+04 -6.90882077e+04 | 1.14148474e+05 5.91024487e+04 -6.90882077e+04 11 -6.40826291e+05 -3.65401673e+05 -7.95371893e+05 | -6.40826291e+05 -3.65401673e+05 -7.95371893e+05 12 -1.09353587e+05 5.53457917e+05 4.02961622e+05 | -1.09353587e+05 5.53457917e+05 4.02961622e+05 13 6.36031405e+05 -2.47158693e+05 4.61498478e+05 | 6.36031405e+05 -2.47158693e+05 4.61498478e+05 14 1.14148474e+05 5.91024487e+04 -6.90882077e+04 | 1.14148474e+05 5.91024487e+04 -6.90882077e+04 15 -6.40826291e+05 -3.65401673e+05 -7.95371893e+05 | -6.40826291e+05 -3.65401673e+05 -7.95371893e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FTF (Configuration in file "config-U-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 45794.88107405226 2^p V(r_1,...,r_N) = 45794.881074052195 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.08591741e+04 -2.34905440e+04 -1.97650744e+04 | -5.08591741e+04 -2.34905440e+04 -1.97650744e+04 1 4.44634272e+04 2.32746029e+04 -2.10373654e+04 | 4.44634272e+04 2.32746029e+04 -2.10373654e+04 2 2.97657702e+04 9.85747591e+03 1.88193610e+04 | 2.97657702e+04 9.85747591e+03 1.88193610e+04 3 -2.33700234e+04 -9.64153475e+03 2.19830788e+04 | -2.33700234e+04 -9.64153475e+03 2.19830788e+04 4 -5.08591741e+04 -2.34905440e+04 -1.97650744e+04 | -5.08591741e+04 -2.34905440e+04 -1.97650744e+04 5 4.44634272e+04 2.32746029e+04 -2.10373654e+04 | 4.44634272e+04 2.32746029e+04 -2.10373654e+04 6 2.97657702e+04 9.85747591e+03 1.88193610e+04 | 2.97657702e+04 9.85747591e+03 1.88193610e+04 7 -2.33700234e+04 -9.64153475e+03 2.19830788e+04 | -2.33700234e+04 -9.64153475e+03 2.19830788e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FFT (Configuration in file "config-U-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 126016.17357377411 2^p V(r_1,...,r_N) = 126016.17357377417 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.78185835e+04 -1.55000091e+05 1.02616099e+05 | -6.78185835e+04 -1.55000091e+05 1.02616099e+05 1 1.06728436e+05 8.82800984e+04 7.21080959e+04 | 1.06728436e+05 8.82800984e+04 7.21080959e+04 2 6.97386238e+04 -4.74324548e+04 -2.60587137e+04 | 6.97386238e+04 -4.74324548e+04 -2.60587137e+04 3 -1.08648476e+05 1.14152447e+05 -1.48665481e+05 | -1.08648476e+05 1.14152447e+05 -1.48665481e+05 4 -6.78185835e+04 -1.55000091e+05 1.02616099e+05 | -6.78185835e+04 -1.55000091e+05 1.02616099e+05 5 1.06728436e+05 8.82800984e+04 7.21080959e+04 | 1.06728436e+05 8.82800984e+04 7.21080959e+04 6 6.97386238e+04 -4.74324548e+04 -2.60587137e+04 | 6.97386238e+04 -4.74324548e+04 -2.60587137e+04 7 -1.08648476e+05 1.14152447e+05 -1.48665481e+05 | -1.08648476e+05 1.14152447e+05 -1.48665481e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TTT (Configuration in file "config-V-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 233697.46348040775 2^p V(r_1,...,r_N) = 233697.46348040822 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.56303976e+04 -1.13109735e+05 -1.02067000e+05 | -2.56303976e+04 -1.13109735e+05 -1.02067000e+05 1 1.91406345e+04 9.23811557e+03 -1.78086569e+04 | 1.91406345e+04 9.23811557e+03 -1.78086569e+04 2 2.40695896e+04 -2.33397524e+04 9.87059004e+03 | 2.40695896e+04 -2.33397524e+04 9.87059004e+03 3 -1.75798265e+04 1.27211372e+05 1.10005067e+05 | -1.75798265e+04 1.27211372e+05 1.10005067e+05 4 -2.56303976e+04 -1.13109735e+05 -1.02067000e+05 | -2.56303976e+04 -1.13109735e+05 -1.02067000e+05 5 1.91406345e+04 9.23811557e+03 -1.78086569e+04 | 1.91406345e+04 9.23811557e+03 -1.78086569e+04 6 2.40695896e+04 -2.33397524e+04 9.87059004e+03 | 2.40695896e+04 -2.33397524e+04 9.87059004e+03 7 -1.75798265e+04 1.27211372e+05 1.10005067e+05 | -1.75798265e+04 1.27211372e+05 1.10005067e+05 8 -2.56303976e+04 -1.13109735e+05 -1.02067000e+05 | -2.56303976e+04 -1.13109735e+05 -1.02067000e+05 9 1.91406345e+04 9.23811557e+03 -1.78086569e+04 | 1.91406345e+04 9.23811557e+03 -1.78086569e+04 10 2.40695896e+04 -2.33397524e+04 9.87059004e+03 | 2.40695896e+04 -2.33397524e+04 9.87059004e+03 11 -1.75798265e+04 1.27211372e+05 1.10005067e+05 | -1.75798265e+04 1.27211372e+05 1.10005067e+05 12 -2.56303976e+04 -1.13109735e+05 -1.02067000e+05 | -2.56303976e+04 -1.13109735e+05 -1.02067000e+05 13 1.91406345e+04 9.23811557e+03 -1.78086569e+04 | 1.91406345e+04 9.23811557e+03 -1.78086569e+04 14 2.40695896e+04 -2.33397524e+04 9.87059004e+03 | 2.40695896e+04 -2.33397524e+04 9.87059004e+03 15 -1.75798265e+04 1.27211372e+05 1.10005067e+05 | -1.75798265e+04 1.27211372e+05 1.10005067e+05 16 -2.56303976e+04 -1.13109735e+05 -1.02067000e+05 | -2.56303976e+04 -1.13109735e+05 -1.02067000e+05 17 1.91406345e+04 9.23811557e+03 -1.78086569e+04 | 1.91406345e+04 9.23811557e+03 -1.78086569e+04 18 2.40695896e+04 -2.33397524e+04 9.87059004e+03 | 2.40695896e+04 -2.33397524e+04 9.87059004e+03 19 -1.75798265e+04 1.27211372e+05 1.10005067e+05 | -1.75798265e+04 1.27211372e+05 1.10005067e+05 20 -2.56303976e+04 -1.13109735e+05 -1.02067000e+05 | -2.56303976e+04 -1.13109735e+05 -1.02067000e+05 21 1.91406345e+04 9.23811557e+03 -1.78086569e+04 | 1.91406345e+04 9.23811557e+03 -1.78086569e+04 22 2.40695896e+04 -2.33397524e+04 9.87059004e+03 | 2.40695896e+04 -2.33397524e+04 9.87059004e+03 23 -1.75798265e+04 1.27211372e+05 1.10005067e+05 | -1.75798265e+04 1.27211372e+05 1.10005067e+05 24 -2.56303976e+04 -1.13109735e+05 -1.02067000e+05 | -2.56303976e+04 -1.13109735e+05 -1.02067000e+05 25 1.91406345e+04 9.23811557e+03 -1.78086569e+04 | 1.91406345e+04 9.23811557e+03 -1.78086569e+04 26 2.40695896e+04 -2.33397524e+04 9.87059004e+03 | 2.40695896e+04 -2.33397524e+04 9.87059004e+03 27 -1.75798265e+04 1.27211372e+05 1.10005067e+05 | -1.75798265e+04 1.27211372e+05 1.10005067e+05 28 -2.56303976e+04 -1.13109735e+05 -1.02067000e+05 | -2.56303976e+04 -1.13109735e+05 -1.02067000e+05 29 1.91406345e+04 9.23811557e+03 -1.78086569e+04 | 1.91406345e+04 9.23811557e+03 -1.78086569e+04 30 2.40695896e+04 -2.33397524e+04 9.87059004e+03 | 2.40695896e+04 -2.33397524e+04 9.87059004e+03 31 -1.75798265e+04 1.27211372e+05 1.10005067e+05 | -1.75798265e+04 1.27211372e+05 1.10005067e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TTF (Configuration in file "config-V-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 21428.460639559587 2^p V(r_1,...,r_N) = 21428.46063955948 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.47970035e+03 5.01817704e+03 -4.75749175e+03 | 9.47970035e+03 5.01817704e+03 -4.75749175e+03 1 -7.62940466e+03 -4.64055872e+03 -2.98144174e+03 | -7.62940466e+03 -4.64055872e+03 -2.98144174e+03 2 -1.11629609e+04 -1.37047463e+03 4.68180328e+03 | -1.11629609e+04 -1.37047463e+03 4.68180328e+03 3 9.31266521e+03 9.92856314e+02 3.05713022e+03 | 9.31266521e+03 9.92856314e+02 3.05713022e+03 4 9.47970035e+03 5.01817704e+03 -4.75749175e+03 | 9.47970035e+03 5.01817704e+03 -4.75749175e+03 5 -7.62940466e+03 -4.64055872e+03 -2.98144174e+03 | -7.62940466e+03 -4.64055872e+03 -2.98144174e+03 6 -1.11629609e+04 -1.37047463e+03 4.68180328e+03 | -1.11629609e+04 -1.37047463e+03 4.68180328e+03 7 9.31266521e+03 9.92856314e+02 3.05713022e+03 | 9.31266521e+03 9.92856314e+02 3.05713022e+03 8 9.47970035e+03 5.01817704e+03 -4.75749175e+03 | 9.47970035e+03 5.01817704e+03 -4.75749175e+03 9 -7.62940466e+03 -4.64055872e+03 -2.98144174e+03 | -7.62940466e+03 -4.64055872e+03 -2.98144174e+03 10 -1.11629609e+04 -1.37047463e+03 4.68180328e+03 | -1.11629609e+04 -1.37047463e+03 4.68180328e+03 11 9.31266521e+03 9.92856314e+02 3.05713022e+03 | 9.31266521e+03 9.92856314e+02 3.05713022e+03 12 9.47970035e+03 5.01817704e+03 -4.75749175e+03 | 9.47970035e+03 5.01817704e+03 -4.75749175e+03 13 -7.62940466e+03 -4.64055872e+03 -2.98144174e+03 | -7.62940466e+03 -4.64055872e+03 -2.98144174e+03 14 -1.11629609e+04 -1.37047463e+03 4.68180328e+03 | -1.11629609e+04 -1.37047463e+03 4.68180328e+03 15 9.31266521e+03 9.92856314e+02 3.05713022e+03 | 9.31266521e+03 9.92856314e+02 3.05713022e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TFT (Configuration in file "config-V-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 47125.945038724756 2^p V(r_1,...,r_N) = 47125.94503872434 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.32524241e+04 -2.77502093e+04 1.78904673e+04 | 1.32524241e+04 -2.77502093e+04 1.78904673e+04 1 -1.73199981e+04 1.52995069e+04 -6.76280258e+03 | -1.73199981e+04 1.52995069e+04 -6.76280258e+03 2 -7.69259918e+03 -1.25989766e+04 -6.27994301e+02 | -7.69259918e+03 -1.25989766e+04 -6.27994301e+02 3 1.17601732e+04 2.50496790e+04 -1.04996705e+04 | 1.17601732e+04 2.50496790e+04 -1.04996705e+04 4 1.32524241e+04 -2.77502093e+04 1.78904673e+04 | 1.32524241e+04 -2.77502093e+04 1.78904673e+04 5 -1.73199981e+04 1.52995069e+04 -6.76280258e+03 | -1.73199981e+04 1.52995069e+04 -6.76280258e+03 6 -7.69259918e+03 -1.25989766e+04 -6.27994301e+02 | -7.69259918e+03 -1.25989766e+04 -6.27994301e+02 7 1.17601732e+04 2.50496790e+04 -1.04996705e+04 | 1.17601732e+04 2.50496790e+04 -1.04996705e+04 8 1.32524241e+04 -2.77502093e+04 1.78904673e+04 | 1.32524241e+04 -2.77502093e+04 1.78904673e+04 9 -1.73199981e+04 1.52995069e+04 -6.76280258e+03 | -1.73199981e+04 1.52995069e+04 -6.76280258e+03 10 -7.69259918e+03 -1.25989766e+04 -6.27994301e+02 | -7.69259918e+03 -1.25989766e+04 -6.27994301e+02 11 1.17601732e+04 2.50496790e+04 -1.04996705e+04 | 1.17601732e+04 2.50496790e+04 -1.04996705e+04 12 1.32524241e+04 -2.77502093e+04 1.78904673e+04 | 1.32524241e+04 -2.77502093e+04 1.78904673e+04 13 -1.73199981e+04 1.52995069e+04 -6.76280258e+03 | -1.73199981e+04 1.52995069e+04 -6.76280258e+03 14 -7.69259918e+03 -1.25989766e+04 -6.27994301e+02 | -7.69259918e+03 -1.25989766e+04 -6.27994301e+02 15 1.17601732e+04 2.50496790e+04 -1.04996705e+04 | 1.17601732e+04 2.50496790e+04 -1.04996705e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TFF (Configuration in file "config-V-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 22071.964613954548 2^p V(r_1,...,r_N) = 22071.964613954588 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.86362977e+04 -3.40571656e+04 -7.71979517e+03 | -2.86362977e+04 -3.40571656e+04 -7.71979517e+03 1 2.89641839e+04 3.23298100e+04 -6.79950440e+03 | 2.89641839e+04 3.23298100e+04 -6.79950440e+03 2 1.59381006e+04 -1.66136497e+04 2.48789322e+03 | 1.59381006e+04 -1.66136497e+04 2.48789322e+03 3 -1.62659868e+04 1.83410053e+04 1.20314063e+04 | -1.62659868e+04 1.83410053e+04 1.20314063e+04 4 -2.86362977e+04 -3.40571656e+04 -7.71979517e+03 | -2.86362977e+04 -3.40571656e+04 -7.71979517e+03 5 2.89641839e+04 3.23298100e+04 -6.79950440e+03 | 2.89641839e+04 3.23298100e+04 -6.79950440e+03 6 1.59381006e+04 -1.66136497e+04 2.48789322e+03 | 1.59381006e+04 -1.66136497e+04 2.48789322e+03 7 -1.62659868e+04 1.83410053e+04 1.20314063e+04 | -1.62659868e+04 1.83410053e+04 1.20314063e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FTT (Configuration in file "config-V-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 26947.613673884513 2^p V(r_1,...,r_N) = 26947.613673884436 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.50655092e+03 -3.96530298e+03 8.40892346e+03 | -9.50655092e+03 -3.96530298e+03 8.40892346e+03 1 1.22747229e+04 -6.44660836e+03 1.02985887e+03 | 1.22747229e+04 -6.44660836e+03 1.02985887e+03 2 3.41671830e+03 8.36937748e+02 9.51947375e+02 | 3.41671830e+03 8.36937748e+02 9.51947375e+02 3 -6.18489032e+03 9.57497359e+03 -1.03907297e+04 | -6.18489032e+03 9.57497359e+03 -1.03907297e+04 4 -9.50655092e+03 -3.96530298e+03 8.40892346e+03 | -9.50655092e+03 -3.96530298e+03 8.40892346e+03 5 1.22747229e+04 -6.44660836e+03 1.02985887e+03 | 1.22747229e+04 -6.44660836e+03 1.02985887e+03 6 3.41671830e+03 8.36937748e+02 9.51947375e+02 | 3.41671830e+03 8.36937748e+02 9.51947375e+02 7 -6.18489032e+03 9.57497359e+03 -1.03907297e+04 | -6.18489032e+03 9.57497359e+03 -1.03907297e+04 8 -9.50655092e+03 -3.96530298e+03 8.40892346e+03 | -9.50655092e+03 -3.96530298e+03 8.40892346e+03 9 1.22747229e+04 -6.44660836e+03 1.02985887e+03 | 1.22747229e+04 -6.44660836e+03 1.02985887e+03 10 3.41671830e+03 8.36937748e+02 9.51947375e+02 | 3.41671830e+03 8.36937748e+02 9.51947375e+02 11 -6.18489032e+03 9.57497359e+03 -1.03907297e+04 | -6.18489032e+03 9.57497359e+03 -1.03907297e+04 12 -9.50655092e+03 -3.96530298e+03 8.40892346e+03 | -9.50655092e+03 -3.96530298e+03 8.40892346e+03 13 1.22747229e+04 -6.44660836e+03 1.02985887e+03 | 1.22747229e+04 -6.44660836e+03 1.02985887e+03 14 3.41671830e+03 8.36937748e+02 9.51947375e+02 | 3.41671830e+03 8.36937748e+02 9.51947375e+02 15 -6.18489032e+03 9.57497359e+03 -1.03907297e+04 | -6.18489032e+03 9.57497359e+03 -1.03907297e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FTF (Configuration in file "config-V-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 37649.02044398197 2^p V(r_1,...,r_N) = 37649.02044398196 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.25097660e+04 -1.43450633e+04 -3.35755524e+04 | -3.25097660e+04 -1.43450633e+04 -3.35755524e+04 1 1.11169682e+04 2.60560960e+04 -3.24977596e+04 | 1.11169682e+04 2.60560960e+04 -3.24977596e+04 2 5.53597483e+04 -4.69927603e+04 4.38259599e+04 | 5.53597483e+04 -4.69927603e+04 4.38259599e+04 3 -3.39669505e+04 3.52817275e+04 2.22473521e+04 | -3.39669505e+04 3.52817275e+04 2.22473521e+04 4 -3.25097660e+04 -1.43450633e+04 -3.35755524e+04 | -3.25097660e+04 -1.43450633e+04 -3.35755524e+04 5 1.11169682e+04 2.60560960e+04 -3.24977596e+04 | 1.11169682e+04 2.60560960e+04 -3.24977596e+04 6 5.53597483e+04 -4.69927603e+04 4.38259599e+04 | 5.53597483e+04 -4.69927603e+04 4.38259599e+04 7 -3.39669505e+04 3.52817275e+04 2.22473521e+04 | -3.39669505e+04 3.52817275e+04 2.22473521e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FFT (Configuration in file "config-V-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9161.937039083039 2^p V(r_1,...,r_N) = 9161.937039083048 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.42008268e+03 -1.12877257e+04 9.36374750e+03 | -3.42008268e+03 -1.12877257e+04 9.36374750e+03 1 4.68486871e+03 8.03003084e+03 7.31122998e+03 | 4.68486871e+03 8.03003084e+03 7.31122998e+03 2 3.11169348e+03 -7.62585105e+03 -6.46658072e+03 | 3.11169348e+03 -7.62585105e+03 -6.46658072e+03 3 -4.37647952e+03 1.08835459e+04 -1.02083968e+04 | -4.37647952e+03 1.08835459e+04 -1.02083968e+04 4 -3.42008268e+03 -1.12877257e+04 9.36374750e+03 | -3.42008268e+03 -1.12877257e+04 9.36374750e+03 5 4.68486871e+03 8.03003084e+03 7.31122998e+03 | 4.68486871e+03 8.03003084e+03 7.31122998e+03 6 3.11169348e+03 -7.62585105e+03 -6.46658072e+03 | 3.11169348e+03 -7.62585105e+03 -6.46658072e+03 7 -4.37647952e+03 1.08835459e+04 -1.02083968e+04 | -4.37647952e+03 1.08835459e+04 -1.02083968e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TTT (Configuration in file "config-W-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1122354.6760954242 2^p V(r_1,...,r_N) = 1122354.676095456 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.80585374e+05 9.85678679e+04 3.86880410e+05 | -1.80585374e+05 9.85678679e+04 3.86880410e+05 1 -1.35223509e+05 -1.14678812e+04 2.56161206e+05 | -1.35223509e+05 -1.14678812e+04 2.56161206e+05 2 1.77758822e+05 -5.09106676e+04 -4.11931586e+05 | 1.77758822e+05 -5.09106676e+04 -4.11931586e+05 3 1.38050062e+05 -3.61893191e+04 -2.31110030e+05 | 1.38050062e+05 -3.61893191e+04 -2.31110030e+05 4 -1.80585374e+05 9.85678679e+04 3.86880410e+05 | -1.80585374e+05 9.85678679e+04 3.86880410e+05 5 -1.35223509e+05 -1.14678812e+04 2.56161206e+05 | -1.35223509e+05 -1.14678812e+04 2.56161206e+05 6 1.77758822e+05 -5.09106676e+04 -4.11931586e+05 | 1.77758822e+05 -5.09106676e+04 -4.11931586e+05 7 1.38050062e+05 -3.61893191e+04 -2.31110030e+05 | 1.38050062e+05 -3.61893191e+04 -2.31110030e+05 8 -1.80585374e+05 9.85678679e+04 3.86880410e+05 | -1.80585374e+05 9.85678679e+04 3.86880410e+05 9 -1.35223509e+05 -1.14678812e+04 2.56161206e+05 | -1.35223509e+05 -1.14678812e+04 2.56161206e+05 10 1.77758822e+05 -5.09106676e+04 -4.11931586e+05 | 1.77758822e+05 -5.09106676e+04 -4.11931586e+05 11 1.38050062e+05 -3.61893191e+04 -2.31110030e+05 | 1.38050062e+05 -3.61893191e+04 -2.31110030e+05 12 -1.80585374e+05 9.85678679e+04 3.86880410e+05 | -1.80585374e+05 9.85678679e+04 3.86880410e+05 13 -1.35223509e+05 -1.14678812e+04 2.56161206e+05 | -1.35223509e+05 -1.14678812e+04 2.56161206e+05 14 1.77758822e+05 -5.09106676e+04 -4.11931586e+05 | 1.77758822e+05 -5.09106676e+04 -4.11931586e+05 15 1.38050062e+05 -3.61893191e+04 -2.31110030e+05 | 1.38050062e+05 -3.61893191e+04 -2.31110030e+05 16 -1.80585374e+05 9.85678679e+04 3.86880410e+05 | -1.80585374e+05 9.85678679e+04 3.86880410e+05 17 -1.35223509e+05 -1.14678812e+04 2.56161206e+05 | -1.35223509e+05 -1.14678812e+04 2.56161206e+05 18 1.77758822e+05 -5.09106676e+04 -4.11931586e+05 | 1.77758822e+05 -5.09106676e+04 -4.11931586e+05 19 1.38050062e+05 -3.61893191e+04 -2.31110030e+05 | 1.38050062e+05 -3.61893191e+04 -2.31110030e+05 20 -1.80585374e+05 9.85678679e+04 3.86880410e+05 | -1.80585374e+05 9.85678679e+04 3.86880410e+05 21 -1.35223509e+05 -1.14678812e+04 2.56161206e+05 | -1.35223509e+05 -1.14678812e+04 2.56161206e+05 22 1.77758822e+05 -5.09106676e+04 -4.11931586e+05 | 1.77758822e+05 -5.09106676e+04 -4.11931586e+05 23 1.38050062e+05 -3.61893191e+04 -2.31110030e+05 | 1.38050062e+05 -3.61893191e+04 -2.31110030e+05 24 -1.80585374e+05 9.85678679e+04 3.86880410e+05 | -1.80585374e+05 9.85678679e+04 3.86880410e+05 25 -1.35223509e+05 -1.14678812e+04 2.56161206e+05 | -1.35223509e+05 -1.14678812e+04 2.56161206e+05 26 1.77758822e+05 -5.09106676e+04 -4.11931586e+05 | 1.77758822e+05 -5.09106676e+04 -4.11931586e+05 27 1.38050062e+05 -3.61893191e+04 -2.31110030e+05 | 1.38050062e+05 -3.61893191e+04 -2.31110030e+05 28 -1.80585374e+05 9.85678679e+04 3.86880410e+05 | -1.80585374e+05 9.85678679e+04 3.86880410e+05 29 -1.35223509e+05 -1.14678812e+04 2.56161206e+05 | -1.35223509e+05 -1.14678812e+04 2.56161206e+05 30 1.77758822e+05 -5.09106676e+04 -4.11931586e+05 | 1.77758822e+05 -5.09106676e+04 -4.11931586e+05 31 1.38050062e+05 -3.61893191e+04 -2.31110030e+05 | 1.38050062e+05 -3.61893191e+04 -2.31110030e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TTF (Configuration in file "config-W-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 292198.3343304026 2^p V(r_1,...,r_N) = 292198.334330403 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.88255146e+04 -8.10001907e+04 -1.86929963e+05 | -7.88255146e+04 -8.10001907e+04 -1.86929963e+05 1 4.87345357e+04 2.91729630e+04 -4.21689004e+04 | 4.87345357e+04 2.91729630e+04 -4.21689004e+04 2 1.48165775e+05 -1.08326787e+05 1.36887256e+05 | 1.48165775e+05 -1.08326787e+05 1.36887256e+05 3 -1.18074796e+05 1.60154015e+05 9.22116070e+04 | -1.18074796e+05 1.60154015e+05 9.22116070e+04 4 -7.88255146e+04 -8.10001907e+04 -1.86929963e+05 | -7.88255146e+04 -8.10001907e+04 -1.86929963e+05 5 4.87345357e+04 2.91729630e+04 -4.21689004e+04 | 4.87345357e+04 2.91729630e+04 -4.21689004e+04 6 1.48165775e+05 -1.08326787e+05 1.36887256e+05 | 1.48165775e+05 -1.08326787e+05 1.36887256e+05 7 -1.18074796e+05 1.60154015e+05 9.22116070e+04 | -1.18074796e+05 1.60154015e+05 9.22116070e+04 8 -7.88255146e+04 -8.10001907e+04 -1.86929963e+05 | -7.88255146e+04 -8.10001907e+04 -1.86929963e+05 9 4.87345357e+04 2.91729630e+04 -4.21689004e+04 | 4.87345357e+04 2.91729630e+04 -4.21689004e+04 10 1.48165775e+05 -1.08326787e+05 1.36887256e+05 | 1.48165775e+05 -1.08326787e+05 1.36887256e+05 11 -1.18074796e+05 1.60154015e+05 9.22116070e+04 | -1.18074796e+05 1.60154015e+05 9.22116070e+04 12 -7.88255146e+04 -8.10001907e+04 -1.86929963e+05 | -7.88255146e+04 -8.10001907e+04 -1.86929963e+05 13 4.87345357e+04 2.91729630e+04 -4.21689004e+04 | 4.87345357e+04 2.91729630e+04 -4.21689004e+04 14 1.48165775e+05 -1.08326787e+05 1.36887256e+05 | 1.48165775e+05 -1.08326787e+05 1.36887256e+05 15 -1.18074796e+05 1.60154015e+05 9.22116070e+04 | -1.18074796e+05 1.60154015e+05 9.22116070e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TFT (Configuration in file "config-W-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 185937.40971995905 2^p V(r_1,...,r_N) = 185937.4097199593 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.19663842e+05 -5.42586491e+04 1.19469582e+05 | -1.19663842e+05 -5.42586491e+04 1.19469582e+05 1 8.76788505e+03 3.45870214e+04 -2.80943868e+04 | 8.76788505e+03 3.45870214e+04 -2.80943868e+04 2 1.30397460e+05 -1.70064298e+04 -1.02498609e+05 | 1.30397460e+05 -1.70064298e+04 -1.02498609e+05 3 -1.95015032e+04 3.66780574e+04 1.11234138e+04 | -1.95015032e+04 3.66780574e+04 1.11234138e+04 4 -1.19663842e+05 -5.42586491e+04 1.19469582e+05 | -1.19663842e+05 -5.42586491e+04 1.19469582e+05 5 8.76788505e+03 3.45870214e+04 -2.80943868e+04 | 8.76788505e+03 3.45870214e+04 -2.80943868e+04 6 1.30397460e+05 -1.70064298e+04 -1.02498609e+05 | 1.30397460e+05 -1.70064298e+04 -1.02498609e+05 7 -1.95015032e+04 3.66780574e+04 1.11234138e+04 | -1.95015032e+04 3.66780574e+04 1.11234138e+04 8 -1.19663842e+05 -5.42586491e+04 1.19469582e+05 | -1.19663842e+05 -5.42586491e+04 1.19469582e+05 9 8.76788505e+03 3.45870214e+04 -2.80943868e+04 | 8.76788505e+03 3.45870214e+04 -2.80943868e+04 10 1.30397460e+05 -1.70064298e+04 -1.02498609e+05 | 1.30397460e+05 -1.70064298e+04 -1.02498609e+05 11 -1.95015032e+04 3.66780574e+04 1.11234138e+04 | -1.95015032e+04 3.66780574e+04 1.11234138e+04 12 -1.19663842e+05 -5.42586491e+04 1.19469582e+05 | -1.19663842e+05 -5.42586491e+04 1.19469582e+05 13 8.76788505e+03 3.45870214e+04 -2.80943868e+04 | 8.76788505e+03 3.45870214e+04 -2.80943868e+04 14 1.30397460e+05 -1.70064298e+04 -1.02498609e+05 | 1.30397460e+05 -1.70064298e+04 -1.02498609e+05 15 -1.95015032e+04 3.66780574e+04 1.11234138e+04 | -1.95015032e+04 3.66780574e+04 1.11234138e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TFF (Configuration in file "config-W-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 45861.03212968094 2^p V(r_1,...,r_N) = 45861.03212968096 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.77408907e+04 -3.04052782e+04 -2.19095944e+04 | -1.77408907e+04 -3.04052782e+04 -2.19095944e+04 1 3.45529410e+04 3.08818937e+04 -3.08177552e+04 | 3.45529410e+04 3.08818937e+04 -3.08177552e+04 2 3.19654687e+04 -4.28655105e+04 1.15350649e+04 | 3.19654687e+04 -4.28655105e+04 1.15350649e+04 3 -4.87775190e+04 4.23888950e+04 4.11922847e+04 | -4.87775190e+04 4.23888950e+04 4.11922847e+04 4 -1.77408907e+04 -3.04052782e+04 -2.19095944e+04 | -1.77408907e+04 -3.04052782e+04 -2.19095944e+04 5 3.45529410e+04 3.08818937e+04 -3.08177552e+04 | 3.45529410e+04 3.08818937e+04 -3.08177552e+04 6 3.19654687e+04 -4.28655105e+04 1.15350649e+04 | 3.19654687e+04 -4.28655105e+04 1.15350649e+04 7 -4.87775190e+04 4.23888950e+04 4.11922847e+04 | -4.87775190e+04 4.23888950e+04 4.11922847e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = FTT (Configuration in file "config-W-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 259108.62661137615 2^p V(r_1,...,r_N) = 259108.6266113754 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.52882820e+04 4.67688755e+04 3.54098487e+04 | -3.52882820e+04 4.67688755e+04 3.54098487e+04 1 3.94979351e+04 1.45370990e+05 -1.58750602e+05 | 3.94979351e+04 1.45370990e+05 -1.58750602e+05 2 4.52112242e+04 -1.49160564e+05 1.34061994e+05 | 4.52112242e+04 -1.49160564e+05 1.34061994e+05 3 -4.94208773e+04 -4.29793013e+04 -1.07212407e+04 | -4.94208773e+04 -4.29793013e+04 -1.07212407e+04 4 -3.52882820e+04 4.67688755e+04 3.54098487e+04 | -3.52882820e+04 4.67688755e+04 3.54098487e+04 5 3.94979351e+04 1.45370990e+05 -1.58750602e+05 | 3.94979351e+04 1.45370990e+05 -1.58750602e+05 6 4.52112242e+04 -1.49160564e+05 1.34061994e+05 | 4.52112242e+04 -1.49160564e+05 1.34061994e+05 7 -4.94208773e+04 -4.29793013e+04 -1.07212407e+04 | -4.94208773e+04 -4.29793013e+04 -1.07212407e+04 8 -3.52882820e+04 4.67688755e+04 3.54098487e+04 | -3.52882820e+04 4.67688755e+04 3.54098487e+04 9 3.94979351e+04 1.45370990e+05 -1.58750602e+05 | 3.94979351e+04 1.45370990e+05 -1.58750602e+05 10 4.52112242e+04 -1.49160564e+05 1.34061994e+05 | 4.52112242e+04 -1.49160564e+05 1.34061994e+05 11 -4.94208773e+04 -4.29793013e+04 -1.07212407e+04 | -4.94208773e+04 -4.29793013e+04 -1.07212407e+04 12 -3.52882820e+04 4.67688755e+04 3.54098487e+04 | -3.52882820e+04 4.67688755e+04 3.54098487e+04 13 3.94979351e+04 1.45370990e+05 -1.58750602e+05 | 3.94979351e+04 1.45370990e+05 -1.58750602e+05 14 4.52112242e+04 -1.49160564e+05 1.34061994e+05 | 4.52112242e+04 -1.49160564e+05 1.34061994e+05 15 -4.94208773e+04 -4.29793013e+04 -1.07212407e+04 | -4.94208773e+04 -4.29793013e+04 -1.07212407e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = FTF (Configuration in file "config-W-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 127662.64312602388 2^p V(r_1,...,r_N) = 127662.64312602398 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.18172981e+05 -1.47478836e+05 -7.78466340e+04 | -1.18172981e+05 -1.47478836e+05 -7.78466340e+04 1 1.04774673e+05 9.96538868e+04 -4.39064577e+04 | 1.04774673e+05 9.96538868e+04 -4.39064577e+04 2 1.29600252e+05 -1.09139256e+05 3.86637632e+04 | 1.29600252e+05 -1.09139256e+05 3.86637632e+04 3 -1.16201944e+05 1.56964206e+05 8.30893285e+04 | -1.16201944e+05 1.56964206e+05 8.30893285e+04 4 -1.18172981e+05 -1.47478836e+05 -7.78466340e+04 | -1.18172981e+05 -1.47478836e+05 -7.78466340e+04 5 1.04774673e+05 9.96538868e+04 -4.39064577e+04 | 1.04774673e+05 9.96538868e+04 -4.39064577e+04 6 1.29600252e+05 -1.09139256e+05 3.86637632e+04 | 1.29600252e+05 -1.09139256e+05 3.86637632e+04 7 -1.16201944e+05 1.56964206e+05 8.30893285e+04 | -1.16201944e+05 1.56964206e+05 8.30893285e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = FFT (Configuration in file "config-W-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 105272.9995047999 2^p V(r_1,...,r_N) = 105272.9995047999 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.06210112e+05 -4.59626051e+04 -1.30475788e+05 | -1.06210112e+05 -4.59626051e+04 -1.30475788e+05 1 2.58647791e+04 4.23016523e+04 -3.55546676e+04 | 2.58647791e+04 4.23016523e+04 -3.55546676e+04 2 1.62220771e+05 -9.72919356e+04 1.38347258e+05 | 1.62220771e+05 -9.72919356e+04 1.38347258e+05 3 -8.18754371e+04 1.00952888e+05 2.76831968e+04 | -8.18754371e+04 1.00952888e+05 2.76831968e+04 4 -1.06210112e+05 -4.59626051e+04 -1.30475788e+05 | -1.06210112e+05 -4.59626051e+04 -1.30475788e+05 5 2.58647791e+04 4.23016523e+04 -3.55546676e+04 | 2.58647791e+04 4.23016523e+04 -3.55546676e+04 6 1.62220771e+05 -9.72919356e+04 1.38347258e+05 | 1.62220771e+05 -9.72919356e+04 1.38347258e+05 7 -8.18754371e+04 1.00952888e+05 2.76831968e+04 | -8.18754371e+04 1.00952888e+05 2.76831968e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = TTT (Configuration in file "config-Xe-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 217.2135476714148 2^p V(r_1,...,r_N) = 217.2135476714175 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.43239453e+01 -5.98616159e+01 9.94105302e+00 | -6.43239453e+01 -5.98616159e+01 9.94105302e+00 1 7.04244921e+01 5.33067568e+01 -8.27235426e+00 | 7.04244921e+01 5.33067568e+01 -8.27235426e+00 2 2.26857253e+01 -9.79794975e+00 -1.96317198e+01 | 2.26857253e+01 -9.79794975e+00 -1.96317198e+01 3 -2.87862720e+01 1.63528089e+01 1.79630210e+01 | -2.87862720e+01 1.63528089e+01 1.79630210e+01 4 -6.43239453e+01 -5.98616159e+01 9.94105302e+00 | -6.43239453e+01 -5.98616159e+01 9.94105302e+00 5 7.04244921e+01 5.33067568e+01 -8.27235426e+00 | 7.04244921e+01 5.33067568e+01 -8.27235426e+00 6 2.26857253e+01 -9.79794975e+00 -1.96317198e+01 | 2.26857253e+01 -9.79794975e+00 -1.96317198e+01 7 -2.87862720e+01 1.63528089e+01 1.79630210e+01 | -2.87862720e+01 1.63528089e+01 1.79630210e+01 8 -6.43239453e+01 -5.98616159e+01 9.94105302e+00 | -6.43239453e+01 -5.98616159e+01 9.94105302e+00 9 7.04244921e+01 5.33067568e+01 -8.27235426e+00 | 7.04244921e+01 5.33067568e+01 -8.27235426e+00 10 2.26857253e+01 -9.79794975e+00 -1.96317198e+01 | 2.26857253e+01 -9.79794975e+00 -1.96317198e+01 11 -2.87862720e+01 1.63528089e+01 1.79630210e+01 | -2.87862720e+01 1.63528089e+01 1.79630210e+01 12 -6.43239453e+01 -5.98616159e+01 9.94105302e+00 | -6.43239453e+01 -5.98616159e+01 9.94105302e+00 13 7.04244921e+01 5.33067568e+01 -8.27235426e+00 | 7.04244921e+01 5.33067568e+01 -8.27235426e+00 14 2.26857253e+01 -9.79794975e+00 -1.96317198e+01 | 2.26857253e+01 -9.79794975e+00 -1.96317198e+01 15 -2.87862720e+01 1.63528089e+01 1.79630210e+01 | -2.87862720e+01 1.63528089e+01 1.79630210e+01 16 -6.43239453e+01 -5.98616159e+01 9.94105302e+00 | -6.43239453e+01 -5.98616159e+01 9.94105302e+00 17 7.04244921e+01 5.33067568e+01 -8.27235426e+00 | 7.04244921e+01 5.33067568e+01 -8.27235426e+00 18 2.26857253e+01 -9.79794975e+00 -1.96317198e+01 | 2.26857253e+01 -9.79794975e+00 -1.96317198e+01 19 -2.87862720e+01 1.63528089e+01 1.79630210e+01 | -2.87862720e+01 1.63528089e+01 1.79630210e+01 20 -6.43239453e+01 -5.98616159e+01 9.94105302e+00 | -6.43239453e+01 -5.98616159e+01 9.94105302e+00 21 7.04244921e+01 5.33067568e+01 -8.27235426e+00 | 7.04244921e+01 5.33067568e+01 -8.27235426e+00 22 2.26857253e+01 -9.79794975e+00 -1.96317198e+01 | 2.26857253e+01 -9.79794975e+00 -1.96317198e+01 23 -2.87862720e+01 1.63528089e+01 1.79630210e+01 | -2.87862720e+01 1.63528089e+01 1.79630210e+01 24 -6.43239453e+01 -5.98616159e+01 9.94105302e+00 | -6.43239453e+01 -5.98616159e+01 9.94105302e+00 25 7.04244921e+01 5.33067568e+01 -8.27235426e+00 | 7.04244921e+01 5.33067568e+01 -8.27235426e+00 26 2.26857253e+01 -9.79794975e+00 -1.96317198e+01 | 2.26857253e+01 -9.79794975e+00 -1.96317198e+01 27 -2.87862720e+01 1.63528089e+01 1.79630210e+01 | -2.87862720e+01 1.63528089e+01 1.79630210e+01 28 -6.43239453e+01 -5.98616159e+01 9.94105302e+00 | -6.43239453e+01 -5.98616159e+01 9.94105302e+00 29 7.04244921e+01 5.33067568e+01 -8.27235426e+00 | 7.04244921e+01 5.33067568e+01 -8.27235426e+00 30 2.26857253e+01 -9.79794975e+00 -1.96317198e+01 | 2.26857253e+01 -9.79794975e+00 -1.96317198e+01 31 -2.87862720e+01 1.63528089e+01 1.79630210e+01 | -2.87862720e+01 1.63528089e+01 1.79630210e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = TTF (Configuration in file "config-Xe-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 79.0632644982809 2^p V(r_1,...,r_N) = 79.06326449828128 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.43270856e+01 5.66072827e+01 -5.55925923e+01 | -2.43270856e+01 5.66072827e+01 -5.55925923e+01 1 2.61883214e+01 -1.96949895e+01 -1.19869162e+01 | 2.61883214e+01 -1.96949895e+01 -1.19869162e+01 2 1.94623590e+01 1.09100089e+01 1.18134122e+01 | 1.94623590e+01 1.09100089e+01 1.18134122e+01 3 -2.13235948e+01 -4.78223021e+01 5.57660962e+01 | -2.13235948e+01 -4.78223021e+01 5.57660962e+01 4 -2.43270856e+01 5.66072827e+01 -5.55925923e+01 | -2.43270856e+01 5.66072827e+01 -5.55925923e+01 5 2.61883214e+01 -1.96949895e+01 -1.19869162e+01 | 2.61883214e+01 -1.96949895e+01 -1.19869162e+01 6 1.94623590e+01 1.09100089e+01 1.18134122e+01 | 1.94623590e+01 1.09100089e+01 1.18134122e+01 7 -2.13235948e+01 -4.78223021e+01 5.57660962e+01 | -2.13235948e+01 -4.78223021e+01 5.57660962e+01 8 -2.43270856e+01 5.66072827e+01 -5.55925923e+01 | -2.43270856e+01 5.66072827e+01 -5.55925923e+01 9 2.61883214e+01 -1.96949895e+01 -1.19869162e+01 | 2.61883214e+01 -1.96949895e+01 -1.19869162e+01 10 1.94623590e+01 1.09100089e+01 1.18134122e+01 | 1.94623590e+01 1.09100089e+01 1.18134122e+01 11 -2.13235948e+01 -4.78223021e+01 5.57660962e+01 | -2.13235948e+01 -4.78223021e+01 5.57660962e+01 12 -2.43270856e+01 5.66072827e+01 -5.55925923e+01 | -2.43270856e+01 5.66072827e+01 -5.55925923e+01 13 2.61883214e+01 -1.96949895e+01 -1.19869162e+01 | 2.61883214e+01 -1.96949895e+01 -1.19869162e+01 14 1.94623590e+01 1.09100089e+01 1.18134122e+01 | 1.94623590e+01 1.09100089e+01 1.18134122e+01 15 -2.13235948e+01 -4.78223021e+01 5.57660962e+01 | -2.13235948e+01 -4.78223021e+01 5.57660962e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = TFT (Configuration in file "config-Xe-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 178.76628057100652 2^p V(r_1,...,r_N) = 178.76628057100658 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.99758778e+01 -1.45339397e+02 1.62718386e+02 | -2.99758778e+01 -1.45339397e+02 1.62718386e+02 1 3.03227986e+01 3.55634491e+01 -5.33543595e-02 | 3.03227986e+01 3.55634491e+01 -5.33543595e-02 2 5.68387139e+01 -2.94801547e+01 -4.13100039e+01 | 5.68387139e+01 -2.94801547e+01 -4.13100039e+01 3 -5.71856348e+01 1.39256103e+02 -1.21355027e+02 | -5.71856348e+01 1.39256103e+02 -1.21355027e+02 4 -2.99758778e+01 -1.45339397e+02 1.62718386e+02 | -2.99758778e+01 -1.45339397e+02 1.62718386e+02 5 3.03227986e+01 3.55634491e+01 -5.33543595e-02 | 3.03227986e+01 3.55634491e+01 -5.33543595e-02 6 5.68387139e+01 -2.94801547e+01 -4.13100039e+01 | 5.68387139e+01 -2.94801547e+01 -4.13100039e+01 7 -5.71856348e+01 1.39256103e+02 -1.21355027e+02 | -5.71856348e+01 1.39256103e+02 -1.21355027e+02 8 -2.99758778e+01 -1.45339397e+02 1.62718386e+02 | -2.99758778e+01 -1.45339397e+02 1.62718386e+02 9 3.03227986e+01 3.55634491e+01 -5.33543595e-02 | 3.03227986e+01 3.55634491e+01 -5.33543595e-02 10 5.68387139e+01 -2.94801547e+01 -4.13100039e+01 | 5.68387139e+01 -2.94801547e+01 -4.13100039e+01 11 -5.71856348e+01 1.39256103e+02 -1.21355027e+02 | -5.71856348e+01 1.39256103e+02 -1.21355027e+02 12 -2.99758778e+01 -1.45339397e+02 1.62718386e+02 | -2.99758778e+01 -1.45339397e+02 1.62718386e+02 13 3.03227986e+01 3.55634491e+01 -5.33543595e-02 | 3.03227986e+01 3.55634491e+01 -5.33543595e-02 14 5.68387139e+01 -2.94801547e+01 -4.13100039e+01 | 5.68387139e+01 -2.94801547e+01 -4.13100039e+01 15 -5.71856348e+01 1.39256103e+02 -1.21355027e+02 | -5.71856348e+01 1.39256103e+02 -1.21355027e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = TFF (Configuration in file "config-Xe-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 24.797654726268494 2^p V(r_1,...,r_N) = 24.797654726268494 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.66962766e+01 -3.68519730e+01 -1.12879164e+01 | -2.66962766e+01 -3.68519730e+01 -1.12879164e+01 1 2.37199006e+01 3.23175617e+01 -1.60908918e+01 | 2.37199006e+01 3.23175617e+01 -1.60908918e+01 2 3.36152304e+00 -8.86053070e+00 1.02906504e+01 | 3.36152304e+00 -8.86053070e+00 1.02906504e+01 3 -3.85146953e-01 1.33949420e+01 1.70881577e+01 | -3.85146953e-01 1.33949420e+01 1.70881577e+01 4 -2.66962766e+01 -3.68519730e+01 -1.12879164e+01 | -2.66962766e+01 -3.68519730e+01 -1.12879164e+01 5 2.37199006e+01 3.23175617e+01 -1.60908918e+01 | 2.37199006e+01 3.23175617e+01 -1.60908918e+01 6 3.36152304e+00 -8.86053070e+00 1.02906504e+01 | 3.36152304e+00 -8.86053070e+00 1.02906504e+01 7 -3.85146953e-01 1.33949420e+01 1.70881577e+01 | -3.85146953e-01 1.33949420e+01 1.70881577e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = FTT (Configuration in file "config-Xe-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 176.90185538020248 2^p V(r_1,...,r_N) = 176.90185538020307 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.32514987e+01 -1.22988528e+01 4.16287286e+01 | -6.32514987e+01 -1.22988528e+01 4.16287286e+01 1 4.05109136e+01 -2.23163223e+00 4.82053086e+01 | 4.05109136e+01 -2.23163223e+00 4.82053086e+01 2 1.00739873e+02 -5.45507472e+01 -7.18671618e+01 | 1.00739873e+02 -5.45507472e+01 -7.18671618e+01 3 -7.79992879e+01 6.90812323e+01 -1.79668754e+01 | -7.79992879e+01 6.90812323e+01 -1.79668754e+01 4 -6.32514987e+01 -1.22988528e+01 4.16287286e+01 | -6.32514987e+01 -1.22988528e+01 4.16287286e+01 5 4.05109136e+01 -2.23163223e+00 4.82053086e+01 | 4.05109136e+01 -2.23163223e+00 4.82053086e+01 6 1.00739873e+02 -5.45507472e+01 -7.18671618e+01 | 1.00739873e+02 -5.45507472e+01 -7.18671618e+01 7 -7.79992879e+01 6.90812323e+01 -1.79668754e+01 | -7.79992879e+01 6.90812323e+01 -1.79668754e+01 8 -6.32514987e+01 -1.22988528e+01 4.16287286e+01 | -6.32514987e+01 -1.22988528e+01 4.16287286e+01 9 4.05109136e+01 -2.23163223e+00 4.82053086e+01 | 4.05109136e+01 -2.23163223e+00 4.82053086e+01 10 1.00739873e+02 -5.45507472e+01 -7.18671618e+01 | 1.00739873e+02 -5.45507472e+01 -7.18671618e+01 11 -7.79992879e+01 6.90812323e+01 -1.79668754e+01 | -7.79992879e+01 6.90812323e+01 -1.79668754e+01 12 -6.32514987e+01 -1.22988528e+01 4.16287286e+01 | -6.32514987e+01 -1.22988528e+01 4.16287286e+01 13 4.05109136e+01 -2.23163223e+00 4.82053086e+01 | 4.05109136e+01 -2.23163223e+00 4.82053086e+01 14 1.00739873e+02 -5.45507472e+01 -7.18671618e+01 | 1.00739873e+02 -5.45507472e+01 -7.18671618e+01 15 -7.79992879e+01 6.90812323e+01 -1.79668754e+01 | -7.79992879e+01 6.90812323e+01 -1.79668754e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = FTF (Configuration in file "config-Xe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 110.14875762723052 2^p V(r_1,...,r_N) = 110.14875762723062 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.97787455e+01 -8.08052069e+01 -8.62454698e+01 | -1.97787455e+01 -8.08052069e+01 -8.62454698e+01 1 9.85734683e+00 1.98110743e+02 -1.74154796e+02 | 9.85734683e+00 1.98110743e+02 -1.74154796e+02 2 4.23896329e+01 -1.96538551e+02 1.68870261e+02 | 4.23896329e+01 -1.96538551e+02 1.68870261e+02 3 -3.24682343e+01 7.92330150e+01 9.15300052e+01 | -3.24682343e+01 7.92330150e+01 9.15300052e+01 4 -1.97787455e+01 -8.08052069e+01 -8.62454698e+01 | -1.97787455e+01 -8.08052069e+01 -8.62454698e+01 5 9.85734683e+00 1.98110743e+02 -1.74154796e+02 | 9.85734683e+00 1.98110743e+02 -1.74154796e+02 6 4.23896329e+01 -1.96538551e+02 1.68870261e+02 | 4.23896329e+01 -1.96538551e+02 1.68870261e+02 7 -3.24682343e+01 7.92330150e+01 9.15300052e+01 | -3.24682343e+01 7.92330150e+01 9.15300052e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = FFT (Configuration in file "config-Xe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 62.26911934455766 2^p V(r_1,...,r_N) = 62.26911934455762 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.46691340e+01 -7.28201577e+01 -7.62905562e+00 | -5.46691340e+01 -7.28201577e+01 -7.62905562e+00 1 6.35422834e+01 7.92207507e+01 3.62849476e+01 | 6.35422834e+01 7.92207507e+01 3.62849476e+01 2 2.85838428e+01 -4.44584399e+01 -3.06552732e+01 | 2.85838428e+01 -4.44584399e+01 -3.06552732e+01 3 -3.74569921e+01 3.80578470e+01 1.99938126e+00 | -3.74569921e+01 3.80578470e+01 1.99938126e+00 4 -5.46691340e+01 -7.28201577e+01 -7.62905562e+00 | -5.46691340e+01 -7.28201577e+01 -7.62905562e+00 5 6.35422834e+01 7.92207507e+01 3.62849476e+01 | 6.35422834e+01 7.92207507e+01 3.62849476e+01 6 2.85838428e+01 -4.44584399e+01 -3.06552732e+01 | 2.85838428e+01 -4.44584399e+01 -3.06552732e+01 7 -3.74569921e+01 3.80578470e+01 1.99938126e+00 | -3.74569921e+01 3.80578470e+01 1.99938126e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y, PBC = TTT (Configuration in file "config-Y-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1215526.3442895955 2^p V(r_1,...,r_N) = 1215526.3442895317 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.72690352e+04 -1.18898784e+05 -5.62923332e+04 | -8.72690352e+04 -1.18898784e+05 -5.62923332e+04 1 2.57265473e+05 1.31589313e+04 -2.77541289e+05 | 2.57265473e+05 1.31589313e+04 -2.77541289e+05 2 -2.44777311e+04 1.20003074e+05 1.34945953e+05 | -2.44777311e+04 1.20003074e+05 1.34945953e+05 3 -1.45518707e+05 -1.42632206e+04 1.98887669e+05 | -1.45518707e+05 -1.42632206e+04 1.98887669e+05 4 -8.72690352e+04 -1.18898784e+05 -5.62923332e+04 | -8.72690352e+04 -1.18898784e+05 -5.62923332e+04 5 2.57265473e+05 1.31589313e+04 -2.77541289e+05 | 2.57265473e+05 1.31589313e+04 -2.77541289e+05 6 -2.44777311e+04 1.20003074e+05 1.34945953e+05 | -2.44777311e+04 1.20003074e+05 1.34945953e+05 7 -1.45518707e+05 -1.42632206e+04 1.98887669e+05 | -1.45518707e+05 -1.42632206e+04 1.98887669e+05 8 -8.72690352e+04 -1.18898784e+05 -5.62923332e+04 | -8.72690352e+04 -1.18898784e+05 -5.62923332e+04 9 2.57265473e+05 1.31589313e+04 -2.77541289e+05 | 2.57265473e+05 1.31589313e+04 -2.77541289e+05 10 -2.44777311e+04 1.20003074e+05 1.34945953e+05 | -2.44777311e+04 1.20003074e+05 1.34945953e+05 11 -1.45518707e+05 -1.42632206e+04 1.98887669e+05 | -1.45518707e+05 -1.42632206e+04 1.98887669e+05 12 -8.72690352e+04 -1.18898784e+05 -5.62923332e+04 | -8.72690352e+04 -1.18898784e+05 -5.62923332e+04 13 2.57265473e+05 1.31589313e+04 -2.77541289e+05 | 2.57265473e+05 1.31589313e+04 -2.77541289e+05 14 -2.44777311e+04 1.20003074e+05 1.34945953e+05 | -2.44777311e+04 1.20003074e+05 1.34945953e+05 15 -1.45518707e+05 -1.42632206e+04 1.98887669e+05 | -1.45518707e+05 -1.42632206e+04 1.98887669e+05 16 -8.72690352e+04 -1.18898784e+05 -5.62923332e+04 | -8.72690352e+04 -1.18898784e+05 -5.62923332e+04 17 2.57265473e+05 1.31589313e+04 -2.77541289e+05 | 2.57265473e+05 1.31589313e+04 -2.77541289e+05 18 -2.44777311e+04 1.20003074e+05 1.34945953e+05 | -2.44777311e+04 1.20003074e+05 1.34945953e+05 19 -1.45518707e+05 -1.42632206e+04 1.98887669e+05 | -1.45518707e+05 -1.42632206e+04 1.98887669e+05 20 -8.72690352e+04 -1.18898784e+05 -5.62923332e+04 | -8.72690352e+04 -1.18898784e+05 -5.62923332e+04 21 2.57265473e+05 1.31589313e+04 -2.77541289e+05 | 2.57265473e+05 1.31589313e+04 -2.77541289e+05 22 -2.44777311e+04 1.20003074e+05 1.34945953e+05 | -2.44777311e+04 1.20003074e+05 1.34945953e+05 23 -1.45518707e+05 -1.42632206e+04 1.98887669e+05 | -1.45518707e+05 -1.42632206e+04 1.98887669e+05 24 -8.72690352e+04 -1.18898784e+05 -5.62923332e+04 | -8.72690352e+04 -1.18898784e+05 -5.62923332e+04 25 2.57265473e+05 1.31589313e+04 -2.77541289e+05 | 2.57265473e+05 1.31589313e+04 -2.77541289e+05 26 -2.44777311e+04 1.20003074e+05 1.34945953e+05 | -2.44777311e+04 1.20003074e+05 1.34945953e+05 27 -1.45518707e+05 -1.42632206e+04 1.98887669e+05 | -1.45518707e+05 -1.42632206e+04 1.98887669e+05 28 -8.72690352e+04 -1.18898784e+05 -5.62923332e+04 | -8.72690352e+04 -1.18898784e+05 -5.62923332e+04 29 2.57265473e+05 1.31589313e+04 -2.77541289e+05 | 2.57265473e+05 1.31589313e+04 -2.77541289e+05 30 -2.44777311e+04 1.20003074e+05 1.34945953e+05 | -2.44777311e+04 1.20003074e+05 1.34945953e+05 31 -1.45518707e+05 -1.42632206e+04 1.98887669e+05 | -1.45518707e+05 -1.42632206e+04 1.98887669e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y, PBC = TTF (Configuration in file "config-Y-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 393192.51763192407 2^p V(r_1,...,r_N) = 393192.5176319277 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.77420973e+04 2.36865140e+04 -9.85878979e+04 | 4.77420973e+04 2.36865140e+04 -9.85878979e+04 1 -3.26657152e+04 1.23526467e+05 -1.99665938e+05 | -3.26657152e+04 1.23526467e+05 -1.99665938e+05 2 -8.57251510e+04 -2.01322276e+05 2.15735592e+05 | -8.57251510e+04 -2.01322276e+05 2.15735592e+05 3 7.06487690e+04 5.41092955e+04 8.25182432e+04 | 7.06487690e+04 5.41092955e+04 8.25182432e+04 4 4.77420973e+04 2.36865140e+04 -9.85878979e+04 | 4.77420973e+04 2.36865140e+04 -9.85878979e+04 5 -3.26657152e+04 1.23526467e+05 -1.99665938e+05 | -3.26657152e+04 1.23526467e+05 -1.99665938e+05 6 -8.57251510e+04 -2.01322276e+05 2.15735592e+05 | -8.57251510e+04 -2.01322276e+05 2.15735592e+05 7 7.06487690e+04 5.41092955e+04 8.25182432e+04 | 7.06487690e+04 5.41092955e+04 8.25182432e+04 8 4.77420973e+04 2.36865140e+04 -9.85878979e+04 | 4.77420973e+04 2.36865140e+04 -9.85878979e+04 9 -3.26657152e+04 1.23526467e+05 -1.99665938e+05 | -3.26657152e+04 1.23526467e+05 -1.99665938e+05 10 -8.57251510e+04 -2.01322276e+05 2.15735592e+05 | -8.57251510e+04 -2.01322276e+05 2.15735592e+05 11 7.06487690e+04 5.41092955e+04 8.25182432e+04 | 7.06487690e+04 5.41092955e+04 8.25182432e+04 12 4.77420973e+04 2.36865140e+04 -9.85878979e+04 | 4.77420973e+04 2.36865140e+04 -9.85878979e+04 13 -3.26657152e+04 1.23526467e+05 -1.99665938e+05 | -3.26657152e+04 1.23526467e+05 -1.99665938e+05 14 -8.57251510e+04 -2.01322276e+05 2.15735592e+05 | -8.57251510e+04 -2.01322276e+05 2.15735592e+05 15 7.06487690e+04 5.41092955e+04 8.25182432e+04 | 7.06487690e+04 5.41092955e+04 8.25182432e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y, PBC = TFT (Configuration in file "config-Y-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 345329.9544816791 2^p V(r_1,...,r_N) = 345329.95448168274 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.84094834e+04 -5.85293360e+04 -3.83809259e+04 | -6.84094834e+04 -5.85293360e+04 -3.83809259e+04 1 2.34689648e+05 7.04318197e+04 -2.09632625e+05 | 2.34689648e+05 7.04318197e+04 -2.09632625e+05 2 4.58877496e+04 -3.88684690e+04 4.63951125e+04 | 4.58877496e+04 -3.88684690e+04 4.63951125e+04 3 -2.12167915e+05 2.69659853e+04 2.01618439e+05 | -2.12167915e+05 2.69659853e+04 2.01618439e+05 4 -6.84094834e+04 -5.85293360e+04 -3.83809259e+04 | -6.84094834e+04 -5.85293360e+04 -3.83809259e+04 5 2.34689648e+05 7.04318197e+04 -2.09632625e+05 | 2.34689648e+05 7.04318197e+04 -2.09632625e+05 6 4.58877496e+04 -3.88684690e+04 4.63951125e+04 | 4.58877496e+04 -3.88684690e+04 4.63951125e+04 7 -2.12167915e+05 2.69659853e+04 2.01618439e+05 | -2.12167915e+05 2.69659853e+04 2.01618439e+05 8 -6.84094834e+04 -5.85293360e+04 -3.83809259e+04 | -6.84094834e+04 -5.85293360e+04 -3.83809259e+04 9 2.34689648e+05 7.04318197e+04 -2.09632625e+05 | 2.34689648e+05 7.04318197e+04 -2.09632625e+05 10 4.58877496e+04 -3.88684690e+04 4.63951125e+04 | 4.58877496e+04 -3.88684690e+04 4.63951125e+04 11 -2.12167915e+05 2.69659853e+04 2.01618439e+05 | -2.12167915e+05 2.69659853e+04 2.01618439e+05 12 -6.84094834e+04 -5.85293360e+04 -3.83809259e+04 | -6.84094834e+04 -5.85293360e+04 -3.83809259e+04 13 2.34689648e+05 7.04318197e+04 -2.09632625e+05 | 2.34689648e+05 7.04318197e+04 -2.09632625e+05 14 4.58877496e+04 -3.88684690e+04 4.63951125e+04 | 4.58877496e+04 -3.88684690e+04 4.63951125e+04 15 -2.12167915e+05 2.69659853e+04 2.01618439e+05 | -2.12167915e+05 2.69659853e+04 2.01618439e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y, PBC = TFF (Configuration in file "config-Y-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 185995.6893755484 2^p V(r_1,...,r_N) = 185995.6893755483 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.39192007e+05 -8.90448896e+04 -1.57996927e+05 | 1.39192007e+05 -8.90448896e+04 -1.57996927e+05 1 -9.25604089e+04 1.13355340e+05 -1.74824508e+05 | -9.25604089e+04 1.13355340e+05 -1.74824508e+05 2 -1.30591327e+05 -9.90383468e+04 2.13597754e+05 | -1.30591327e+05 -9.90383468e+04 2.13597754e+05 3 8.39597286e+04 7.47278967e+04 1.19223681e+05 | 8.39597286e+04 7.47278967e+04 1.19223681e+05 4 1.39192007e+05 -8.90448896e+04 -1.57996927e+05 | 1.39192007e+05 -8.90448896e+04 -1.57996927e+05 5 -9.25604089e+04 1.13355340e+05 -1.74824508e+05 | -9.25604089e+04 1.13355340e+05 -1.74824508e+05 6 -1.30591327e+05 -9.90383468e+04 2.13597754e+05 | -1.30591327e+05 -9.90383468e+04 2.13597754e+05 7 8.39597286e+04 7.47278967e+04 1.19223681e+05 | 8.39597286e+04 7.47278967e+04 1.19223681e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y, PBC = FTT (Configuration in file "config-Y-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 746097.7376778398 2^p V(r_1,...,r_N) = 746097.7376778419 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.87006098e+05 -5.54804594e+05 -3.63997626e+05 | -2.87006098e+05 -5.54804594e+05 -3.63997626e+05 1 2.48951766e+05 2.06132169e+05 -1.27475425e+05 | 2.48951766e+05 2.06132169e+05 -1.27475425e+05 2 1.81188556e+05 -5.86102124e+04 1.10346114e+05 | 1.81188556e+05 -5.86102124e+04 1.10346114e+05 3 -1.43134224e+05 4.07282638e+05 3.81126938e+05 | -1.43134224e+05 4.07282638e+05 3.81126938e+05 4 -2.87006098e+05 -5.54804594e+05 -3.63997626e+05 | -2.87006098e+05 -5.54804594e+05 -3.63997626e+05 5 2.48951766e+05 2.06132169e+05 -1.27475425e+05 | 2.48951766e+05 2.06132169e+05 -1.27475425e+05 6 1.81188556e+05 -5.86102124e+04 1.10346114e+05 | 1.81188556e+05 -5.86102124e+04 1.10346114e+05 7 -1.43134224e+05 4.07282638e+05 3.81126938e+05 | -1.43134224e+05 4.07282638e+05 3.81126938e+05 8 -2.87006098e+05 -5.54804594e+05 -3.63997626e+05 | -2.87006098e+05 -5.54804594e+05 -3.63997626e+05 9 2.48951766e+05 2.06132169e+05 -1.27475425e+05 | 2.48951766e+05 2.06132169e+05 -1.27475425e+05 10 1.81188556e+05 -5.86102124e+04 1.10346114e+05 | 1.81188556e+05 -5.86102124e+04 1.10346114e+05 11 -1.43134224e+05 4.07282638e+05 3.81126938e+05 | -1.43134224e+05 4.07282638e+05 3.81126938e+05 12 -2.87006098e+05 -5.54804594e+05 -3.63997626e+05 | -2.87006098e+05 -5.54804594e+05 -3.63997626e+05 13 2.48951766e+05 2.06132169e+05 -1.27475425e+05 | 2.48951766e+05 2.06132169e+05 -1.27475425e+05 14 1.81188556e+05 -5.86102124e+04 1.10346114e+05 | 1.81188556e+05 -5.86102124e+04 1.10346114e+05 15 -1.43134224e+05 4.07282638e+05 3.81126938e+05 | -1.43134224e+05 4.07282638e+05 3.81126938e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y, PBC = FTF (Configuration in file "config-Y-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 658137.8600836598 2^p V(r_1,...,r_N) = 658137.8600836609 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.24401853e+05 6.86394320e+05 -8.91546742e+05 | -2.24401853e+05 6.86394320e+05 -8.91546742e+05 1 3.59380808e+04 6.13911677e+05 -7.52754919e+05 | 3.59380808e+04 6.13911677e+05 -7.52754919e+05 2 2.52592468e+05 -5.30969580e+05 6.98462874e+05 | 2.52592468e+05 -5.30969580e+05 6.98462874e+05 3 -6.41286961e+04 -7.69336418e+05 9.45838787e+05 | -6.41286961e+04 -7.69336418e+05 9.45838787e+05 4 -2.24401853e+05 6.86394320e+05 -8.91546742e+05 | -2.24401853e+05 6.86394320e+05 -8.91546742e+05 5 3.59380808e+04 6.13911677e+05 -7.52754919e+05 | 3.59380808e+04 6.13911677e+05 -7.52754919e+05 6 2.52592468e+05 -5.30969580e+05 6.98462874e+05 | 2.52592468e+05 -5.30969580e+05 6.98462874e+05 7 -6.41286961e+04 -7.69336418e+05 9.45838787e+05 | -6.41286961e+04 -7.69336418e+05 9.45838787e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y, PBC = FFT (Configuration in file "config-Y-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 358387.24879022944 2^p V(r_1,...,r_N) = 358387.24879022944 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.55304090e+05 -5.19478860e+05 -5.80309778e+05 | -1.55304090e+05 -5.19478860e+05 -5.80309778e+05 1 1.70102861e+05 1.76991335e+05 -8.71884329e+04 | 1.70102861e+05 1.76991335e+05 -8.71884329e+04 2 2.22583599e+05 -1.16152143e+05 1.93114029e+05 | 2.22583599e+05 -1.16152143e+05 1.93114029e+05 3 -2.37382369e+05 4.58639668e+05 4.74384182e+05 | -2.37382369e+05 4.58639668e+05 4.74384182e+05 4 -1.55304090e+05 -5.19478860e+05 -5.80309778e+05 | -1.55304090e+05 -5.19478860e+05 -5.80309778e+05 5 1.70102861e+05 1.76991335e+05 -8.71884329e+04 | 1.70102861e+05 1.76991335e+05 -8.71884329e+04 6 2.22583599e+05 -1.16152143e+05 1.93114029e+05 | 2.22583599e+05 -1.16152143e+05 1.93114029e+05 7 -2.37382369e+05 4.58639668e+05 4.74384182e+05 | -2.37382369e+05 4.58639668e+05 4.74384182e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Yb, PBC = TTT (Configuration in file "config-Yb-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 58587.34782312786 2^p V(r_1,...,r_N) = 58587.34782312597 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.59131421e+03 4.03640852e+03 -6.58018653e+02 | -3.59131421e+03 4.03640852e+03 -6.58018653e+02 1 7.78704482e+03 -8.76740387e+03 1.03062665e+04 | 7.78704482e+03 -8.76740387e+03 1.03062665e+04 2 1.16858183e+04 1.78967250e+04 -5.28215755e+03 | 1.16858183e+04 1.78967250e+04 -5.28215755e+03 3 -1.58815489e+04 -1.31657296e+04 -4.36609026e+03 | -1.58815489e+04 -1.31657296e+04 -4.36609026e+03 4 -3.59131421e+03 4.03640852e+03 -6.58018653e+02 | -3.59131421e+03 4.03640852e+03 -6.58018653e+02 5 7.78704482e+03 -8.76740387e+03 1.03062665e+04 | 7.78704482e+03 -8.76740387e+03 1.03062665e+04 6 1.16858183e+04 1.78967250e+04 -5.28215755e+03 | 1.16858183e+04 1.78967250e+04 -5.28215755e+03 7 -1.58815489e+04 -1.31657296e+04 -4.36609026e+03 | -1.58815489e+04 -1.31657296e+04 -4.36609026e+03 8 -3.59131421e+03 4.03640852e+03 -6.58018653e+02 | -3.59131421e+03 4.03640852e+03 -6.58018653e+02 9 7.78704482e+03 -8.76740387e+03 1.03062665e+04 | 7.78704482e+03 -8.76740387e+03 1.03062665e+04 10 1.16858183e+04 1.78967250e+04 -5.28215755e+03 | 1.16858183e+04 1.78967250e+04 -5.28215755e+03 11 -1.58815489e+04 -1.31657296e+04 -4.36609026e+03 | -1.58815489e+04 -1.31657296e+04 -4.36609026e+03 12 -3.59131421e+03 4.03640852e+03 -6.58018653e+02 | -3.59131421e+03 4.03640852e+03 -6.58018653e+02 13 7.78704482e+03 -8.76740387e+03 1.03062665e+04 | 7.78704482e+03 -8.76740387e+03 1.03062665e+04 14 1.16858183e+04 1.78967250e+04 -5.28215755e+03 | 1.16858183e+04 1.78967250e+04 -5.28215755e+03 15 -1.58815489e+04 -1.31657296e+04 -4.36609026e+03 | -1.58815489e+04 -1.31657296e+04 -4.36609026e+03 16 -3.59131421e+03 4.03640852e+03 -6.58018653e+02 | -3.59131421e+03 4.03640852e+03 -6.58018653e+02 17 7.78704482e+03 -8.76740387e+03 1.03062665e+04 | 7.78704482e+03 -8.76740387e+03 1.03062665e+04 18 1.16858183e+04 1.78967250e+04 -5.28215755e+03 | 1.16858183e+04 1.78967250e+04 -5.28215755e+03 19 -1.58815489e+04 -1.31657296e+04 -4.36609026e+03 | -1.58815489e+04 -1.31657296e+04 -4.36609026e+03 20 -3.59131421e+03 4.03640852e+03 -6.58018653e+02 | -3.59131421e+03 4.03640852e+03 -6.58018653e+02 21 7.78704482e+03 -8.76740387e+03 1.03062665e+04 | 7.78704482e+03 -8.76740387e+03 1.03062665e+04 22 1.16858183e+04 1.78967250e+04 -5.28215755e+03 | 1.16858183e+04 1.78967250e+04 -5.28215755e+03 23 -1.58815489e+04 -1.31657296e+04 -4.36609026e+03 | -1.58815489e+04 -1.31657296e+04 -4.36609026e+03 24 -3.59131421e+03 4.03640852e+03 -6.58018653e+02 | -3.59131421e+03 4.03640852e+03 -6.58018653e+02 25 7.78704482e+03 -8.76740387e+03 1.03062665e+04 | 7.78704482e+03 -8.76740387e+03 1.03062665e+04 26 1.16858183e+04 1.78967250e+04 -5.28215755e+03 | 1.16858183e+04 1.78967250e+04 -5.28215755e+03 27 -1.58815489e+04 -1.31657296e+04 -4.36609026e+03 | -1.58815489e+04 -1.31657296e+04 -4.36609026e+03 28 -3.59131421e+03 4.03640852e+03 -6.58018653e+02 | -3.59131421e+03 4.03640852e+03 -6.58018653e+02 29 7.78704482e+03 -8.76740387e+03 1.03062665e+04 | 7.78704482e+03 -8.76740387e+03 1.03062665e+04 30 1.16858183e+04 1.78967250e+04 -5.28215755e+03 | 1.16858183e+04 1.78967250e+04 -5.28215755e+03 31 -1.58815489e+04 -1.31657296e+04 -4.36609026e+03 | -1.58815489e+04 -1.31657296e+04 -4.36609026e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Yb, PBC = TTF (Configuration in file "config-Yb-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 54834.7447459512 2^p V(r_1,...,r_N) = 54834.7447459511 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.24953362e+04 -2.42080587e+04 -1.72845863e+04 | 1.24953362e+04 -2.42080587e+04 -1.72845863e+04 1 -4.27609430e+04 9.65000765e+03 -3.95989229e+04 | -4.27609430e+04 9.65000765e+03 -3.95989229e+04 2 7.38105281e+02 -6.05762008e+03 7.32865806e+03 | 7.38105281e+02 -6.05762008e+03 7.32865806e+03 3 2.95275016e+04 2.06156711e+04 4.95548511e+04 | 2.95275016e+04 2.06156711e+04 4.95548511e+04 4 1.24953362e+04 -2.42080587e+04 -1.72845863e+04 | 1.24953362e+04 -2.42080587e+04 -1.72845863e+04 5 -4.27609430e+04 9.65000765e+03 -3.95989229e+04 | -4.27609430e+04 9.65000765e+03 -3.95989229e+04 6 7.38105281e+02 -6.05762008e+03 7.32865806e+03 | 7.38105281e+02 -6.05762008e+03 7.32865806e+03 7 2.95275016e+04 2.06156711e+04 4.95548511e+04 | 2.95275016e+04 2.06156711e+04 4.95548511e+04 8 1.24953362e+04 -2.42080587e+04 -1.72845863e+04 | 1.24953362e+04 -2.42080587e+04 -1.72845863e+04 9 -4.27609430e+04 9.65000765e+03 -3.95989229e+04 | -4.27609430e+04 9.65000765e+03 -3.95989229e+04 10 7.38105281e+02 -6.05762008e+03 7.32865806e+03 | 7.38105281e+02 -6.05762008e+03 7.32865806e+03 11 2.95275016e+04 2.06156711e+04 4.95548511e+04 | 2.95275016e+04 2.06156711e+04 4.95548511e+04 12 1.24953362e+04 -2.42080587e+04 -1.72845863e+04 | 1.24953362e+04 -2.42080587e+04 -1.72845863e+04 13 -4.27609430e+04 9.65000765e+03 -3.95989229e+04 | -4.27609430e+04 9.65000765e+03 -3.95989229e+04 14 7.38105281e+02 -6.05762008e+03 7.32865806e+03 | 7.38105281e+02 -6.05762008e+03 7.32865806e+03 15 2.95275016e+04 2.06156711e+04 4.95548511e+04 | 2.95275016e+04 2.06156711e+04 4.95548511e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Yb, PBC = TFT (Configuration in file "config-Yb-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19732.61216034671 2^p V(r_1,...,r_N) = 19732.612160346667 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.57997697e+03 -4.40692056e+03 5.69852741e+03 | -3.57997697e+03 -4.40692056e+03 5.69852741e+03 1 7.33276488e+03 2.86027802e+03 7.68969763e+03 | 7.33276488e+03 2.86027802e+03 7.68969763e+03 2 6.92976074e+03 -7.97996303e+03 -4.45840674e+03 | 6.92976074e+03 -7.97996303e+03 -4.45840674e+03 3 -1.06825487e+04 9.52660557e+03 -8.92981829e+03 | -1.06825487e+04 9.52660557e+03 -8.92981829e+03 4 -3.57997697e+03 -4.40692056e+03 5.69852741e+03 | -3.57997697e+03 -4.40692056e+03 5.69852741e+03 5 7.33276488e+03 2.86027802e+03 7.68969763e+03 | 7.33276488e+03 2.86027802e+03 7.68969763e+03 6 6.92976074e+03 -7.97996303e+03 -4.45840674e+03 | 6.92976074e+03 -7.97996303e+03 -4.45840674e+03 7 -1.06825487e+04 9.52660557e+03 -8.92981829e+03 | -1.06825487e+04 9.52660557e+03 -8.92981829e+03 8 -3.57997697e+03 -4.40692056e+03 5.69852741e+03 | -3.57997697e+03 -4.40692056e+03 5.69852741e+03 9 7.33276488e+03 2.86027802e+03 7.68969763e+03 | 7.33276488e+03 2.86027802e+03 7.68969763e+03 10 6.92976074e+03 -7.97996303e+03 -4.45840674e+03 | 6.92976074e+03 -7.97996303e+03 -4.45840674e+03 11 -1.06825487e+04 9.52660557e+03 -8.92981829e+03 | -1.06825487e+04 9.52660557e+03 -8.92981829e+03 12 -3.57997697e+03 -4.40692056e+03 5.69852741e+03 | -3.57997697e+03 -4.40692056e+03 5.69852741e+03 13 7.33276488e+03 2.86027802e+03 7.68969763e+03 | 7.33276488e+03 2.86027802e+03 7.68969763e+03 14 6.92976074e+03 -7.97996303e+03 -4.45840674e+03 | 6.92976074e+03 -7.97996303e+03 -4.45840674e+03 15 -1.06825487e+04 9.52660557e+03 -8.92981829e+03 | -1.06825487e+04 9.52660557e+03 -8.92981829e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Yb, PBC = TFF (Configuration in file "config-Yb-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8209.890610477734 2^p V(r_1,...,r_N) = 8209.890610477738 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.26811024e+03 -3.98872464e+03 -4.77613296e+03 | -3.26811024e+03 -3.98872464e+03 -4.77613296e+03 1 9.55877136e+02 9.45484634e+03 -9.12149889e+03 | 9.55877136e+02 9.45484634e+03 -9.12149889e+03 2 2.34322853e+03 -9.15416501e+03 1.08211717e+04 | 2.34322853e+03 -9.15416501e+03 1.08211717e+04 3 -3.09954245e+01 3.68804330e+03 3.07646018e+03 | -3.09954245e+01 3.68804330e+03 3.07646018e+03 4 -3.26811024e+03 -3.98872464e+03 -4.77613296e+03 | -3.26811024e+03 -3.98872464e+03 -4.77613296e+03 5 9.55877136e+02 9.45484634e+03 -9.12149889e+03 | 9.55877136e+02 9.45484634e+03 -9.12149889e+03 6 2.34322853e+03 -9.15416501e+03 1.08211717e+04 | 2.34322853e+03 -9.15416501e+03 1.08211717e+04 7 -3.09954245e+01 3.68804330e+03 3.07646018e+03 | -3.09954245e+01 3.68804330e+03 3.07646018e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Yb, PBC = FTT (Configuration in file "config-Yb-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 25271.1522558115 2^p V(r_1,...,r_N) = 25271.1522558114 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.54806337e+03 1.48809294e+03 -1.25963600e+03 | -3.54806337e+03 1.48809294e+03 -1.25963600e+03 1 5.89245948e+03 -1.30856680e+04 -1.31296584e+04 | 5.89245948e+03 -1.30856680e+04 -1.31296584e+04 2 8.85440761e+03 2.10385236e+04 1.15862103e+04 | 8.85440761e+03 2.10385236e+04 1.15862103e+04 3 -1.11988037e+04 -9.44094858e+03 2.80308415e+03 | -1.11988037e+04 -9.44094858e+03 2.80308415e+03 4 -3.54806337e+03 1.48809294e+03 -1.25963600e+03 | -3.54806337e+03 1.48809294e+03 -1.25963600e+03 5 5.89245948e+03 -1.30856680e+04 -1.31296584e+04 | 5.89245948e+03 -1.30856680e+04 -1.31296584e+04 6 8.85440761e+03 2.10385236e+04 1.15862103e+04 | 8.85440761e+03 2.10385236e+04 1.15862103e+04 7 -1.11988037e+04 -9.44094858e+03 2.80308415e+03 | -1.11988037e+04 -9.44094858e+03 2.80308415e+03 8 -3.54806337e+03 1.48809294e+03 -1.25963600e+03 | -3.54806337e+03 1.48809294e+03 -1.25963600e+03 9 5.89245948e+03 -1.30856680e+04 -1.31296584e+04 | 5.89245948e+03 -1.30856680e+04 -1.31296584e+04 10 8.85440761e+03 2.10385236e+04 1.15862103e+04 | 8.85440761e+03 2.10385236e+04 1.15862103e+04 11 -1.11988037e+04 -9.44094858e+03 2.80308415e+03 | -1.11988037e+04 -9.44094858e+03 2.80308415e+03 12 -3.54806337e+03 1.48809294e+03 -1.25963600e+03 | -3.54806337e+03 1.48809294e+03 -1.25963600e+03 13 5.89245948e+03 -1.30856680e+04 -1.31296584e+04 | 5.89245948e+03 -1.30856680e+04 -1.31296584e+04 14 8.85440761e+03 2.10385236e+04 1.15862103e+04 | 8.85440761e+03 2.10385236e+04 1.15862103e+04 15 -1.11988037e+04 -9.44094858e+03 2.80308415e+03 | -1.11988037e+04 -9.44094858e+03 2.80308415e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Yb, PBC = FTF (Configuration in file "config-Yb-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14691.298721473508 2^p V(r_1,...,r_N) = 14691.298721473513 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.24151410e+03 8.43489429e+03 -2.10507875e+04 | -8.24151410e+03 8.43489429e+03 -2.10507875e+04 1 7.00054998e+03 9.72653917e+03 -7.50323034e+03 | 7.00054998e+03 9.72653917e+03 -7.50323034e+03 2 8.41067031e+03 -4.43971203e+03 1.59094624e+04 | 8.41067031e+03 -4.43971203e+03 1.59094624e+04 3 -7.16970619e+03 -1.37217214e+04 1.26445554e+04 | -7.16970619e+03 -1.37217214e+04 1.26445554e+04 4 -8.24151410e+03 8.43489429e+03 -2.10507875e+04 | -8.24151410e+03 8.43489429e+03 -2.10507875e+04 5 7.00054998e+03 9.72653917e+03 -7.50323034e+03 | 7.00054998e+03 9.72653917e+03 -7.50323034e+03 6 8.41067031e+03 -4.43971203e+03 1.59094624e+04 | 8.41067031e+03 -4.43971203e+03 1.59094624e+04 7 -7.16970619e+03 -1.37217214e+04 1.26445554e+04 | -7.16970619e+03 -1.37217214e+04 1.26445554e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Yb, PBC = FFT (Configuration in file "config-Yb-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5716.632958005002 2^p V(r_1,...,r_N) = 5716.632958004996 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.66890081e+03 -2.41611550e+03 -2.84539906e+03 | -4.66890081e+03 -2.41611550e+03 -2.84539906e+03 1 4.44206983e+03 5.30012329e+03 -4.75185759e+03 | 4.44206983e+03 5.30012329e+03 -4.75185759e+03 2 2.11885601e+03 -6.18823823e+03 5.70289616e+03 | 2.11885601e+03 -6.18823823e+03 5.70289616e+03 3 -1.89202504e+03 3.30423044e+03 1.89436049e+03 | -1.89202504e+03 3.30423044e+03 1.89436049e+03 4 -4.66890081e+03 -2.41611550e+03 -2.84539906e+03 | -4.66890081e+03 -2.41611550e+03 -2.84539906e+03 5 4.44206983e+03 5.30012329e+03 -4.75185759e+03 | 4.44206983e+03 5.30012329e+03 -4.75185759e+03 6 2.11885601e+03 -6.18823823e+03 5.70289616e+03 | 2.11885601e+03 -6.18823823e+03 5.70289616e+03 7 -1.89202504e+03 3.30423044e+03 1.89436049e+03 | -1.89202504e+03 3.30423044e+03 1.89436049e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTT (Configuration in file "config-Zn-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 694.1692995503743 2^p V(r_1,...,r_N) = 694.169299550386 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.06793927e+02 -5.18388412e+01 -3.96037863e+02 | 4.06793927e+02 -5.18388412e+01 -3.96037863e+02 1 -2.00870676e+01 4.34256247e+01 -8.08772032e+01 | -2.00870676e+01 4.34256247e+01 -8.08772032e+01 2 -3.75990493e+02 -1.23945582e+01 4.20978106e+02 | -3.75990493e+02 -1.23945582e+01 4.20978106e+02 3 -1.07163656e+01 2.08077747e+01 5.59369606e+01 | -1.07163656e+01 2.08077747e+01 5.59369606e+01 4 4.06793927e+02 -5.18388412e+01 -3.96037863e+02 | 4.06793927e+02 -5.18388412e+01 -3.96037863e+02 5 -2.00870676e+01 4.34256247e+01 -8.08772032e+01 | -2.00870676e+01 4.34256247e+01 -8.08772032e+01 6 -3.75990493e+02 -1.23945582e+01 4.20978106e+02 | -3.75990493e+02 -1.23945582e+01 4.20978106e+02 7 -1.07163656e+01 2.08077747e+01 5.59369606e+01 | -1.07163656e+01 2.08077747e+01 5.59369606e+01 8 4.06793927e+02 -5.18388412e+01 -3.96037863e+02 | 4.06793927e+02 -5.18388412e+01 -3.96037863e+02 9 -2.00870676e+01 4.34256247e+01 -8.08772032e+01 | -2.00870676e+01 4.34256247e+01 -8.08772032e+01 10 -3.75990493e+02 -1.23945582e+01 4.20978106e+02 | -3.75990493e+02 -1.23945582e+01 4.20978106e+02 11 -1.07163656e+01 2.08077747e+01 5.59369606e+01 | -1.07163656e+01 2.08077747e+01 5.59369606e+01 12 4.06793927e+02 -5.18388412e+01 -3.96037863e+02 | 4.06793927e+02 -5.18388412e+01 -3.96037863e+02 13 -2.00870676e+01 4.34256247e+01 -8.08772032e+01 | -2.00870676e+01 4.34256247e+01 -8.08772032e+01 14 -3.75990493e+02 -1.23945582e+01 4.20978106e+02 | -3.75990493e+02 -1.23945582e+01 4.20978106e+02 15 -1.07163656e+01 2.08077747e+01 5.59369606e+01 | -1.07163656e+01 2.08077747e+01 5.59369606e+01 16 4.06793927e+02 -5.18388412e+01 -3.96037863e+02 | 4.06793927e+02 -5.18388412e+01 -3.96037863e+02 17 -2.00870676e+01 4.34256247e+01 -8.08772032e+01 | -2.00870676e+01 4.34256247e+01 -8.08772032e+01 18 -3.75990493e+02 -1.23945582e+01 4.20978106e+02 | -3.75990493e+02 -1.23945582e+01 4.20978106e+02 19 -1.07163656e+01 2.08077747e+01 5.59369606e+01 | -1.07163656e+01 2.08077747e+01 5.59369606e+01 20 4.06793927e+02 -5.18388412e+01 -3.96037863e+02 | 4.06793927e+02 -5.18388412e+01 -3.96037863e+02 21 -2.00870676e+01 4.34256247e+01 -8.08772032e+01 | -2.00870676e+01 4.34256247e+01 -8.08772032e+01 22 -3.75990493e+02 -1.23945582e+01 4.20978106e+02 | -3.75990493e+02 -1.23945582e+01 4.20978106e+02 23 -1.07163656e+01 2.08077747e+01 5.59369606e+01 | -1.07163656e+01 2.08077747e+01 5.59369606e+01 24 4.06793927e+02 -5.18388412e+01 -3.96037863e+02 | 4.06793927e+02 -5.18388412e+01 -3.96037863e+02 25 -2.00870676e+01 4.34256247e+01 -8.08772032e+01 | -2.00870676e+01 4.34256247e+01 -8.08772032e+01 26 -3.75990493e+02 -1.23945582e+01 4.20978106e+02 | -3.75990493e+02 -1.23945582e+01 4.20978106e+02 27 -1.07163656e+01 2.08077747e+01 5.59369606e+01 | -1.07163656e+01 2.08077747e+01 5.59369606e+01 28 4.06793927e+02 -5.18388412e+01 -3.96037863e+02 | 4.06793927e+02 -5.18388412e+01 -3.96037863e+02 29 -2.00870676e+01 4.34256247e+01 -8.08772032e+01 | -2.00870676e+01 4.34256247e+01 -8.08772032e+01 30 -3.75990493e+02 -1.23945582e+01 4.20978106e+02 | -3.75990493e+02 -1.23945582e+01 4.20978106e+02 31 -1.07163656e+01 2.08077747e+01 5.59369606e+01 | -1.07163656e+01 2.08077747e+01 5.59369606e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTF (Configuration in file "config-Zn-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 166.85988361685008 2^p V(r_1,...,r_N) = 166.85988361685054 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.75150133e+01 -1.64374097e+01 -6.16646980e+01 | 2.75150133e+01 -1.64374097e+01 -6.16646980e+01 1 -6.73195118e+01 -7.22606455e+01 -1.36734811e+02 | -6.73195118e+01 -7.22606455e+01 -1.36734811e+02 2 -3.52095472e+01 6.78586510e+01 1.11863779e+02 | -3.52095472e+01 6.78586510e+01 1.11863779e+02 3 7.50140456e+01 2.08394042e+01 8.65357300e+01 | 7.50140456e+01 2.08394042e+01 8.65357300e+01 4 2.75150133e+01 -1.64374097e+01 -6.16646980e+01 | 2.75150133e+01 -1.64374097e+01 -6.16646980e+01 5 -6.73195118e+01 -7.22606455e+01 -1.36734811e+02 | -6.73195118e+01 -7.22606455e+01 -1.36734811e+02 6 -3.52095472e+01 6.78586510e+01 1.11863779e+02 | -3.52095472e+01 6.78586510e+01 1.11863779e+02 7 7.50140456e+01 2.08394042e+01 8.65357300e+01 | 7.50140456e+01 2.08394042e+01 8.65357300e+01 8 2.75150133e+01 -1.64374097e+01 -6.16646980e+01 | 2.75150133e+01 -1.64374097e+01 -6.16646980e+01 9 -6.73195118e+01 -7.22606455e+01 -1.36734811e+02 | -6.73195118e+01 -7.22606455e+01 -1.36734811e+02 10 -3.52095472e+01 6.78586510e+01 1.11863779e+02 | -3.52095472e+01 6.78586510e+01 1.11863779e+02 11 7.50140456e+01 2.08394042e+01 8.65357300e+01 | 7.50140456e+01 2.08394042e+01 8.65357300e+01 12 2.75150133e+01 -1.64374097e+01 -6.16646980e+01 | 2.75150133e+01 -1.64374097e+01 -6.16646980e+01 13 -6.73195118e+01 -7.22606455e+01 -1.36734811e+02 | -6.73195118e+01 -7.22606455e+01 -1.36734811e+02 14 -3.52095472e+01 6.78586510e+01 1.11863779e+02 | -3.52095472e+01 6.78586510e+01 1.11863779e+02 15 7.50140456e+01 2.08394042e+01 8.65357300e+01 | 7.50140456e+01 2.08394042e+01 8.65357300e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFT (Configuration in file "config-Zn-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 188.79124267930197 2^p V(r_1,...,r_N) = 188.79124267930223 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.90864444e+01 -5.56076938e+01 -6.85591569e+01 | -4.90864444e+01 -5.56076938e+01 -6.85591569e+01 1 -8.17991937e+01 5.41624484e+01 2.33513509e+01 | -8.17991937e+01 5.41624484e+01 2.33513509e+01 2 5.19103621e+01 -4.64288806e+01 1.29758636e+02 | 5.19103621e+01 -4.64288806e+01 1.29758636e+02 3 7.89752761e+01 4.78741261e+01 -8.45508303e+01 | 7.89752761e+01 4.78741261e+01 -8.45508303e+01 4 -4.90864444e+01 -5.56076938e+01 -6.85591569e+01 | -4.90864444e+01 -5.56076938e+01 -6.85591569e+01 5 -8.17991937e+01 5.41624484e+01 2.33513509e+01 | -8.17991937e+01 5.41624484e+01 2.33513509e+01 6 5.19103621e+01 -4.64288806e+01 1.29758636e+02 | 5.19103621e+01 -4.64288806e+01 1.29758636e+02 7 7.89752761e+01 4.78741261e+01 -8.45508303e+01 | 7.89752761e+01 4.78741261e+01 -8.45508303e+01 8 -4.90864444e+01 -5.56076938e+01 -6.85591569e+01 | -4.90864444e+01 -5.56076938e+01 -6.85591569e+01 9 -8.17991937e+01 5.41624484e+01 2.33513509e+01 | -8.17991937e+01 5.41624484e+01 2.33513509e+01 10 5.19103621e+01 -4.64288806e+01 1.29758636e+02 | 5.19103621e+01 -4.64288806e+01 1.29758636e+02 11 7.89752761e+01 4.78741261e+01 -8.45508303e+01 | 7.89752761e+01 4.78741261e+01 -8.45508303e+01 12 -4.90864444e+01 -5.56076938e+01 -6.85591569e+01 | -4.90864444e+01 -5.56076938e+01 -6.85591569e+01 13 -8.17991937e+01 5.41624484e+01 2.33513509e+01 | -8.17991937e+01 5.41624484e+01 2.33513509e+01 14 5.19103621e+01 -4.64288806e+01 1.29758636e+02 | 5.19103621e+01 -4.64288806e+01 1.29758636e+02 15 7.89752761e+01 4.78741261e+01 -8.45508303e+01 | 7.89752761e+01 4.78741261e+01 -8.45508303e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFF (Configuration in file "config-Zn-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 116.28815259520051 2^p V(r_1,...,r_N) = 116.28815259520056 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.32057910e+01 -1.95461629e+02 -1.09691384e+02 | -6.32057910e+01 -1.95461629e+02 -1.09691384e+02 1 1.05675057e+02 8.00242110e+01 -1.11786615e+02 | 1.05675057e+02 8.00242110e+01 -1.11786615e+02 2 1.91345035e+01 -5.22404180e+01 6.35748281e+01 | 1.91345035e+01 -5.22404180e+01 6.35748281e+01 3 -6.16037696e+01 1.67677836e+02 1.57903171e+02 | -6.16037696e+01 1.67677836e+02 1.57903171e+02 4 -6.32057910e+01 -1.95461629e+02 -1.09691384e+02 | -6.32057910e+01 -1.95461629e+02 -1.09691384e+02 5 1.05675057e+02 8.00242110e+01 -1.11786615e+02 | 1.05675057e+02 8.00242110e+01 -1.11786615e+02 6 1.91345035e+01 -5.22404180e+01 6.35748281e+01 | 1.91345035e+01 -5.22404180e+01 6.35748281e+01 7 -6.16037696e+01 1.67677836e+02 1.57903171e+02 | -6.16037696e+01 1.67677836e+02 1.57903171e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTT (Configuration in file "config-Zn-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 113.77860300821054 2^p V(r_1,...,r_N) = 113.77860300821021 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.56731429e+01 1.93368479e+01 1.75240546e+01 | -3.56731429e+01 1.93368479e+01 1.75240546e+01 1 1.11142774e+02 -2.44179561e+01 8.28294472e+01 | 1.11142774e+02 -2.44179561e+01 8.28294472e+01 2 3.30362419e+01 3.02759743e+01 1.63169462e+00 | 3.30362419e+01 3.02759743e+01 1.63169462e+00 3 -1.08505873e+02 -2.51948661e+01 -1.01985196e+02 | -1.08505873e+02 -2.51948661e+01 -1.01985196e+02 4 -3.56731429e+01 1.93368479e+01 1.75240546e+01 | -3.56731429e+01 1.93368479e+01 1.75240546e+01 5 1.11142774e+02 -2.44179561e+01 8.28294472e+01 | 1.11142774e+02 -2.44179561e+01 8.28294472e+01 6 3.30362419e+01 3.02759743e+01 1.63169462e+00 | 3.30362419e+01 3.02759743e+01 1.63169462e+00 7 -1.08505873e+02 -2.51948661e+01 -1.01985196e+02 | -1.08505873e+02 -2.51948661e+01 -1.01985196e+02 8 -3.56731429e+01 1.93368479e+01 1.75240546e+01 | -3.56731429e+01 1.93368479e+01 1.75240546e+01 9 1.11142774e+02 -2.44179561e+01 8.28294472e+01 | 1.11142774e+02 -2.44179561e+01 8.28294472e+01 10 3.30362419e+01 3.02759743e+01 1.63169462e+00 | 3.30362419e+01 3.02759743e+01 1.63169462e+00 11 -1.08505873e+02 -2.51948661e+01 -1.01985196e+02 | -1.08505873e+02 -2.51948661e+01 -1.01985196e+02 12 -3.56731429e+01 1.93368479e+01 1.75240546e+01 | -3.56731429e+01 1.93368479e+01 1.75240546e+01 13 1.11142774e+02 -2.44179561e+01 8.28294472e+01 | 1.11142774e+02 -2.44179561e+01 8.28294472e+01 14 3.30362419e+01 3.02759743e+01 1.63169462e+00 | 3.30362419e+01 3.02759743e+01 1.63169462e+00 15 -1.08505873e+02 -2.51948661e+01 -1.01985196e+02 | -1.08505873e+02 -2.51948661e+01 -1.01985196e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTF (Configuration in file "config-Zn-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 37.82902975061132 2^p V(r_1,...,r_N) = 37.829029750611355 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.19553196e+01 -2.34720133e+01 -4.70707364e+01 | -5.19553196e+01 -2.34720133e+01 -4.70707364e+01 1 3.98251342e+01 2.54397999e+01 -2.10433029e+01 | 3.98251342e+01 2.54397999e+01 -2.10433029e+01 2 5.34349421e+01 -1.74170098e+01 4.81259054e+01 | 5.34349421e+01 -1.74170098e+01 4.81259054e+01 3 -4.13047567e+01 1.54492232e+01 1.99881339e+01 | -4.13047567e+01 1.54492232e+01 1.99881339e+01 4 -5.19553196e+01 -2.34720133e+01 -4.70707364e+01 | -5.19553196e+01 -2.34720133e+01 -4.70707364e+01 5 3.98251342e+01 2.54397999e+01 -2.10433029e+01 | 3.98251342e+01 2.54397999e+01 -2.10433029e+01 6 5.34349421e+01 -1.74170098e+01 4.81259054e+01 | 5.34349421e+01 -1.74170098e+01 4.81259054e+01 7 -4.13047567e+01 1.54492232e+01 1.99881339e+01 | -4.13047567e+01 1.54492232e+01 1.99881339e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FFT (Configuration in file "config-Zn-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 153.4529631925185 2^p V(r_1,...,r_N) = 153.45296319251847 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.59557101e+02 -5.60372683e+01 -1.07011827e+02 | -1.59557101e+02 -5.60372683e+01 -1.07011827e+02 1 7.27554972e+01 4.05477769e+01 1.80613719e+01 | 7.27554972e+01 4.05477769e+01 1.80613719e+01 2 2.78030925e+02 -2.23551702e+02 6.62699554e+01 | 2.78030925e+02 -2.23551702e+02 6.62699554e+01 3 -1.91229321e+02 2.39041194e+02 2.26804996e+01 | -1.91229321e+02 2.39041194e+02 2.26804996e+01 4 -1.59557101e+02 -5.60372683e+01 -1.07011827e+02 | -1.59557101e+02 -5.60372683e+01 -1.07011827e+02 5 7.27554972e+01 4.05477769e+01 1.80613719e+01 | 7.27554972e+01 4.05477769e+01 1.80613719e+01 6 2.78030925e+02 -2.23551702e+02 6.62699554e+01 | 2.78030925e+02 -2.23551702e+02 6.62699554e+01 7 -1.91229321e+02 2.39041194e+02 2.26804996e+01 | -1.91229321e+02 2.39041194e+02 2.26804996e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTT (Configuration in file "config-Zr-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 422356.0418218551 2^p V(r_1,...,r_N) = 422356.0418218432 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.47165329e+04 -7.75620396e+04 9.22296227e+04 | -5.47165329e+04 -7.75620396e+04 9.22296227e+04 1 3.48793832e+04 2.78125664e+04 1.40560159e+04 | 3.48793832e+04 2.78125664e+04 1.40560159e+04 2 4.06786335e+04 -1.59228968e+03 -2.74144959e+04 | 4.06786335e+04 -1.59228968e+03 -2.74144959e+04 3 -2.08414838e+04 5.13417629e+04 -7.88711427e+04 | -2.08414838e+04 5.13417629e+04 -7.88711427e+04 4 -5.47165329e+04 -7.75620396e+04 9.22296227e+04 | -5.47165329e+04 -7.75620396e+04 9.22296227e+04 5 3.48793832e+04 2.78125664e+04 1.40560159e+04 | 3.48793832e+04 2.78125664e+04 1.40560159e+04 6 4.06786335e+04 -1.59228968e+03 -2.74144959e+04 | 4.06786335e+04 -1.59228968e+03 -2.74144959e+04 7 -2.08414838e+04 5.13417629e+04 -7.88711427e+04 | -2.08414838e+04 5.13417629e+04 -7.88711427e+04 8 -5.47165329e+04 -7.75620396e+04 9.22296227e+04 | -5.47165329e+04 -7.75620396e+04 9.22296227e+04 9 3.48793832e+04 2.78125664e+04 1.40560159e+04 | 3.48793832e+04 2.78125664e+04 1.40560159e+04 10 4.06786335e+04 -1.59228968e+03 -2.74144959e+04 | 4.06786335e+04 -1.59228968e+03 -2.74144959e+04 11 -2.08414838e+04 5.13417629e+04 -7.88711427e+04 | -2.08414838e+04 5.13417629e+04 -7.88711427e+04 12 -5.47165329e+04 -7.75620396e+04 9.22296227e+04 | -5.47165329e+04 -7.75620396e+04 9.22296227e+04 13 3.48793832e+04 2.78125664e+04 1.40560159e+04 | 3.48793832e+04 2.78125664e+04 1.40560159e+04 14 4.06786335e+04 -1.59228968e+03 -2.74144959e+04 | 4.06786335e+04 -1.59228968e+03 -2.74144959e+04 15 -2.08414838e+04 5.13417629e+04 -7.88711427e+04 | -2.08414838e+04 5.13417629e+04 -7.88711427e+04 16 -5.47165329e+04 -7.75620396e+04 9.22296227e+04 | -5.47165329e+04 -7.75620396e+04 9.22296227e+04 17 3.48793832e+04 2.78125664e+04 1.40560159e+04 | 3.48793832e+04 2.78125664e+04 1.40560159e+04 18 4.06786335e+04 -1.59228968e+03 -2.74144959e+04 | 4.06786335e+04 -1.59228968e+03 -2.74144959e+04 19 -2.08414838e+04 5.13417629e+04 -7.88711427e+04 | -2.08414838e+04 5.13417629e+04 -7.88711427e+04 20 -5.47165329e+04 -7.75620396e+04 9.22296227e+04 | -5.47165329e+04 -7.75620396e+04 9.22296227e+04 21 3.48793832e+04 2.78125664e+04 1.40560159e+04 | 3.48793832e+04 2.78125664e+04 1.40560159e+04 22 4.06786335e+04 -1.59228968e+03 -2.74144959e+04 | 4.06786335e+04 -1.59228968e+03 -2.74144959e+04 23 -2.08414838e+04 5.13417629e+04 -7.88711427e+04 | -2.08414838e+04 5.13417629e+04 -7.88711427e+04 24 -5.47165329e+04 -7.75620396e+04 9.22296227e+04 | -5.47165329e+04 -7.75620396e+04 9.22296227e+04 25 3.48793832e+04 2.78125664e+04 1.40560159e+04 | 3.48793832e+04 2.78125664e+04 1.40560159e+04 26 4.06786335e+04 -1.59228968e+03 -2.74144959e+04 | 4.06786335e+04 -1.59228968e+03 -2.74144959e+04 27 -2.08414838e+04 5.13417629e+04 -7.88711427e+04 | -2.08414838e+04 5.13417629e+04 -7.88711427e+04 28 -5.47165329e+04 -7.75620396e+04 9.22296227e+04 | -5.47165329e+04 -7.75620396e+04 9.22296227e+04 29 3.48793832e+04 2.78125664e+04 1.40560159e+04 | 3.48793832e+04 2.78125664e+04 1.40560159e+04 30 4.06786335e+04 -1.59228968e+03 -2.74144959e+04 | 4.06786335e+04 -1.59228968e+03 -2.74144959e+04 31 -2.08414838e+04 5.13417629e+04 -7.88711427e+04 | -2.08414838e+04 5.13417629e+04 -7.88711427e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTF (Configuration in file "config-Zr-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 282838.2996874922 2^p V(r_1,...,r_N) = 282838.2996874891 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.31486069e+04 -1.64880206e+05 -1.05367682e+05 | -8.31486069e+04 -1.64880206e+05 -1.05367682e+05 1 1.11452492e+05 8.96807280e+04 -7.12010089e+04 | 1.11452492e+05 8.96807280e+04 -7.12010089e+04 2 8.02521005e+04 -8.66568515e+04 5.65135572e+04 | 8.02521005e+04 -8.66568515e+04 5.65135572e+04 3 -1.08555986e+05 1.61856329e+05 1.20055133e+05 | -1.08555986e+05 1.61856329e+05 1.20055133e+05 4 -8.31486069e+04 -1.64880206e+05 -1.05367682e+05 | -8.31486069e+04 -1.64880206e+05 -1.05367682e+05 5 1.11452492e+05 8.96807280e+04 -7.12010089e+04 | 1.11452492e+05 8.96807280e+04 -7.12010089e+04 6 8.02521005e+04 -8.66568515e+04 5.65135572e+04 | 8.02521005e+04 -8.66568515e+04 5.65135572e+04 7 -1.08555986e+05 1.61856329e+05 1.20055133e+05 | -1.08555986e+05 1.61856329e+05 1.20055133e+05 8 -8.31486069e+04 -1.64880206e+05 -1.05367682e+05 | -8.31486069e+04 -1.64880206e+05 -1.05367682e+05 9 1.11452492e+05 8.96807280e+04 -7.12010089e+04 | 1.11452492e+05 8.96807280e+04 -7.12010089e+04 10 8.02521005e+04 -8.66568515e+04 5.65135572e+04 | 8.02521005e+04 -8.66568515e+04 5.65135572e+04 11 -1.08555986e+05 1.61856329e+05 1.20055133e+05 | -1.08555986e+05 1.61856329e+05 1.20055133e+05 12 -8.31486069e+04 -1.64880206e+05 -1.05367682e+05 | -8.31486069e+04 -1.64880206e+05 -1.05367682e+05 13 1.11452492e+05 8.96807280e+04 -7.12010089e+04 | 1.11452492e+05 8.96807280e+04 -7.12010089e+04 14 8.02521005e+04 -8.66568515e+04 5.65135572e+04 | 8.02521005e+04 -8.66568515e+04 5.65135572e+04 15 -1.08555986e+05 1.61856329e+05 1.20055133e+05 | -1.08555986e+05 1.61856329e+05 1.20055133e+05 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFT (Configuration in file "config-Zr-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 290062.19907916605 2^p V(r_1,...,r_N) = 290062.199079166 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.48005325e+05 -1.83851908e+05 -4.28822366e+04 | 1.48005325e+05 -1.83851908e+05 -4.28822366e+04 1 -1.93532596e+05 1.93271112e+05 -9.56457478e+04 | -1.93532596e+05 1.93271112e+05 -9.56457478e+04 2 6.61625193e+03 -6.65248293e+04 7.27189458e+04 | 6.61625193e+03 -6.65248293e+04 7.27189458e+04 3 3.89110196e+04 5.71056255e+04 6.58090386e+04 | 3.89110196e+04 5.71056255e+04 6.58090386e+04 4 1.48005325e+05 -1.83851908e+05 -4.28822366e+04 | 1.48005325e+05 -1.83851908e+05 -4.28822366e+04 5 -1.93532596e+05 1.93271112e+05 -9.56457478e+04 | -1.93532596e+05 1.93271112e+05 -9.56457478e+04 6 6.61625193e+03 -6.65248293e+04 7.27189458e+04 | 6.61625193e+03 -6.65248293e+04 7.27189458e+04 7 3.89110196e+04 5.71056255e+04 6.58090386e+04 | 3.89110196e+04 5.71056255e+04 6.58090386e+04 8 1.48005325e+05 -1.83851908e+05 -4.28822366e+04 | 1.48005325e+05 -1.83851908e+05 -4.28822366e+04 9 -1.93532596e+05 1.93271112e+05 -9.56457478e+04 | -1.93532596e+05 1.93271112e+05 -9.56457478e+04 10 6.61625193e+03 -6.65248293e+04 7.27189458e+04 | 6.61625193e+03 -6.65248293e+04 7.27189458e+04 11 3.89110196e+04 5.71056255e+04 6.58090386e+04 | 3.89110196e+04 5.71056255e+04 6.58090386e+04 12 1.48005325e+05 -1.83851908e+05 -4.28822366e+04 | 1.48005325e+05 -1.83851908e+05 -4.28822366e+04 13 -1.93532596e+05 1.93271112e+05 -9.56457478e+04 | -1.93532596e+05 1.93271112e+05 -9.56457478e+04 14 6.61625193e+03 -6.65248293e+04 7.27189458e+04 | 6.61625193e+03 -6.65248293e+04 7.27189458e+04 15 3.89110196e+04 5.71056255e+04 6.58090386e+04 | 3.89110196e+04 5.71056255e+04 6.58090386e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFF (Configuration in file "config-Zr-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 181628.0109842933 2^p V(r_1,...,r_N) = 181628.0109842936 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.88332257e+05 -9.11996158e+04 -2.61789451e+05 | -1.88332257e+05 -9.11996158e+04 -2.61789451e+05 1 3.42038665e+04 7.47638937e+04 -5.39316537e+04 | 3.42038665e+04 7.47638937e+04 -5.39316537e+04 2 2.61336303e+05 -1.61085085e+05 2.19113350e+05 | 2.61336303e+05 -1.61085085e+05 2.19113350e+05 3 -1.07207912e+05 1.77520807e+05 9.66077546e+04 | -1.07207912e+05 1.77520807e+05 9.66077546e+04 4 -1.88332257e+05 -9.11996158e+04 -2.61789451e+05 | -1.88332257e+05 -9.11996158e+04 -2.61789451e+05 5 3.42038665e+04 7.47638937e+04 -5.39316537e+04 | 3.42038665e+04 7.47638937e+04 -5.39316537e+04 6 2.61336303e+05 -1.61085085e+05 2.19113350e+05 | 2.61336303e+05 -1.61085085e+05 2.19113350e+05 7 -1.07207912e+05 1.77520807e+05 9.66077546e+04 | -1.07207912e+05 1.77520807e+05 9.66077546e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTT (Configuration in file "config-Zr-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 317385.2868211977 2^p V(r_1,...,r_N) = 317385.28682119574 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.14456019e+04 7.22968837e+04 4.56105991e+04 | -7.14456019e+04 7.22968837e+04 4.56105991e+04 1 8.07667753e+04 1.46996155e+05 1.86385301e+05 | 8.07667753e+04 1.46996155e+05 1.86385301e+05 2 4.16283149e+04 -1.77416854e+05 -2.08574569e+05 | 4.16283149e+04 -1.77416854e+05 -2.08574569e+05 3 -5.09494882e+04 -4.18761844e+04 -2.34213310e+04 | -5.09494882e+04 -4.18761844e+04 -2.34213310e+04 4 -7.14456019e+04 7.22968837e+04 4.56105991e+04 | -7.14456019e+04 7.22968837e+04 4.56105991e+04 5 8.07667753e+04 1.46996155e+05 1.86385301e+05 | 8.07667753e+04 1.46996155e+05 1.86385301e+05 6 4.16283149e+04 -1.77416854e+05 -2.08574569e+05 | 4.16283149e+04 -1.77416854e+05 -2.08574569e+05 7 -5.09494882e+04 -4.18761844e+04 -2.34213310e+04 | -5.09494882e+04 -4.18761844e+04 -2.34213310e+04 8 -7.14456019e+04 7.22968837e+04 4.56105991e+04 | -7.14456019e+04 7.22968837e+04 4.56105991e+04 9 8.07667753e+04 1.46996155e+05 1.86385301e+05 | 8.07667753e+04 1.46996155e+05 1.86385301e+05 10 4.16283149e+04 -1.77416854e+05 -2.08574569e+05 | 4.16283149e+04 -1.77416854e+05 -2.08574569e+05 11 -5.09494882e+04 -4.18761844e+04 -2.34213310e+04 | -5.09494882e+04 -4.18761844e+04 -2.34213310e+04 12 -7.14456019e+04 7.22968837e+04 4.56105991e+04 | -7.14456019e+04 7.22968837e+04 4.56105991e+04 13 8.07667753e+04 1.46996155e+05 1.86385301e+05 | 8.07667753e+04 1.46996155e+05 1.86385301e+05 14 4.16283149e+04 -1.77416854e+05 -2.08574569e+05 | 4.16283149e+04 -1.77416854e+05 -2.08574569e+05 15 -5.09494882e+04 -4.18761844e+04 -2.34213310e+04 | -5.09494882e+04 -4.18761844e+04 -2.34213310e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTF (Configuration in file "config-Zr-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 210768.70371409116 2^p V(r_1,...,r_N) = 210768.70371409078 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.87947347e+05 2.26939086e+05 -1.78409158e+05 | -1.87947347e+05 2.26939086e+05 -1.78409158e+05 1 2.02515952e+05 -1.62242789e+05 -9.90192360e+04 | 2.02515952e+05 -1.62242789e+05 -9.90192360e+04 2 1.64972057e+05 1.49763247e+05 1.83073807e+05 | 1.64972057e+05 1.49763247e+05 1.83073807e+05 3 -1.79540661e+05 -2.14459544e+05 9.43545877e+04 | -1.79540661e+05 -2.14459544e+05 9.43545877e+04 4 -1.87947347e+05 2.26939086e+05 -1.78409158e+05 | -1.87947347e+05 2.26939086e+05 -1.78409158e+05 5 2.02515952e+05 -1.62242789e+05 -9.90192360e+04 | 2.02515952e+05 -1.62242789e+05 -9.90192360e+04 6 1.64972057e+05 1.49763247e+05 1.83073807e+05 | 1.64972057e+05 1.49763247e+05 1.83073807e+05 7 -1.79540661e+05 -2.14459544e+05 9.43545877e+04 | -1.79540661e+05 -2.14459544e+05 9.43545877e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FFT (Configuration in file "config-Zr-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 59885.97820063221 2^p V(r_1,...,r_N) = 59885.978200632344 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.11577776e+04 -6.55055484e+04 5.31914925e+04 | -1.11577776e+04 -6.55055484e+04 5.31914925e+04 1 1.44724060e+04 4.48149981e+04 -2.96430344e+04 | 1.44724060e+04 4.48149981e+04 -2.96430344e+04 2 3.40618565e+04 -4.55689438e+04 1.88349528e+04 | 3.40618565e+04 -4.55689438e+04 1.88349528e+04 3 -3.73764849e+04 6.62594942e+04 -4.23834108e+04 | -3.73764849e+04 6.62594942e+04 -4.23834108e+04 4 -1.11577776e+04 -6.55055484e+04 5.31914925e+04 | -1.11577776e+04 -6.55055484e+04 5.31914925e+04 5 1.44724060e+04 4.48149981e+04 -2.96430344e+04 | 1.44724060e+04 4.48149981e+04 -2.96430344e+04 6 3.40618565e+04 -4.55689438e+04 1.88349528e+04 | 3.40618565e+04 -4.55689438e+04 1.88349528e+04 7 -3.73764849e+04 6.62594942e+04 -4.23834108e+04 | -3.73764849e+04 6.62594942e+04 -4.23834108e+04 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user01, PBC = TTT (Configuration in file "config-user01-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -11.572137078872933 2^p V(r_1,...,r_N) = -11.572137078872919 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.86593960e-01 2.87969069e-01 -5.29139634e-01 | 1.86593960e-01 2.87969069e-01 -5.29139634e-01 1 1.65898762e-01 -1.97906510e-01 -1.69773502e-01 | 1.65898762e-01 -1.97906510e-01 -1.69773502e-01 2 3.43819372e-01 6.20319965e-01 3.73043040e-01 | 3.43819372e-01 6.20319965e-01 3.73043040e-01 3 -6.96312093e-01 -7.10382524e-01 3.25870096e-01 | -6.96312093e-01 -7.10382524e-01 3.25870096e-01 4 1.86593960e-01 2.87969069e-01 -5.29139634e-01 | 1.86593960e-01 2.87969069e-01 -5.29139634e-01 5 1.65898762e-01 -1.97906510e-01 -1.69773502e-01 | 1.65898762e-01 -1.97906510e-01 -1.69773502e-01 6 3.43819372e-01 6.20319965e-01 3.73043040e-01 | 3.43819372e-01 6.20319965e-01 3.73043040e-01 7 -6.96312093e-01 -7.10382524e-01 3.25870096e-01 | -6.96312093e-01 -7.10382524e-01 3.25870096e-01 8 1.86593960e-01 2.87969069e-01 -5.29139634e-01 | 1.86593960e-01 2.87969069e-01 -5.29139634e-01 9 1.65898762e-01 -1.97906510e-01 -1.69773502e-01 | 1.65898762e-01 -1.97906510e-01 -1.69773502e-01 10 3.43819372e-01 6.20319965e-01 3.73043040e-01 | 3.43819372e-01 6.20319965e-01 3.73043040e-01 11 -6.96312093e-01 -7.10382524e-01 3.25870096e-01 | -6.96312093e-01 -7.10382524e-01 3.25870096e-01 12 1.86593960e-01 2.87969069e-01 -5.29139634e-01 | 1.86593960e-01 2.87969069e-01 -5.29139634e-01 13 1.65898762e-01 -1.97906510e-01 -1.69773502e-01 | 1.65898762e-01 -1.97906510e-01 -1.69773502e-01 14 3.43819372e-01 6.20319965e-01 3.73043040e-01 | 3.43819372e-01 6.20319965e-01 3.73043040e-01 15 -6.96312093e-01 -7.10382524e-01 3.25870096e-01 | -6.96312093e-01 -7.10382524e-01 3.25870096e-01 16 1.86593960e-01 2.87969069e-01 -5.29139634e-01 | 1.86593960e-01 2.87969069e-01 -5.29139634e-01 17 1.65898762e-01 -1.97906510e-01 -1.69773502e-01 | 1.65898762e-01 -1.97906510e-01 -1.69773502e-01 18 3.43819372e-01 6.20319965e-01 3.73043040e-01 | 3.43819372e-01 6.20319965e-01 3.73043040e-01 19 -6.96312093e-01 -7.10382524e-01 3.25870096e-01 | -6.96312093e-01 -7.10382524e-01 3.25870096e-01 20 1.86593960e-01 2.87969069e-01 -5.29139634e-01 | 1.86593960e-01 2.87969069e-01 -5.29139634e-01 21 1.65898762e-01 -1.97906510e-01 -1.69773502e-01 | 1.65898762e-01 -1.97906510e-01 -1.69773502e-01 22 3.43819372e-01 6.20319965e-01 3.73043040e-01 | 3.43819372e-01 6.20319965e-01 3.73043040e-01 23 -6.96312093e-01 -7.10382524e-01 3.25870096e-01 | -6.96312093e-01 -7.10382524e-01 3.25870096e-01 24 1.86593960e-01 2.87969069e-01 -5.29139634e-01 | 1.86593960e-01 2.87969069e-01 -5.29139634e-01 25 1.65898762e-01 -1.97906510e-01 -1.69773502e-01 | 1.65898762e-01 -1.97906510e-01 -1.69773502e-01 26 3.43819372e-01 6.20319965e-01 3.73043040e-01 | 3.43819372e-01 6.20319965e-01 3.73043040e-01 27 -6.96312093e-01 -7.10382524e-01 3.25870096e-01 | -6.96312093e-01 -7.10382524e-01 3.25870096e-01 28 1.86593960e-01 2.87969069e-01 -5.29139634e-01 | 1.86593960e-01 2.87969069e-01 -5.29139634e-01 29 1.65898762e-01 -1.97906510e-01 -1.69773502e-01 | 1.65898762e-01 -1.97906510e-01 -1.69773502e-01 30 3.43819372e-01 6.20319965e-01 3.73043040e-01 | 3.43819372e-01 6.20319965e-01 3.73043040e-01 31 -6.96312093e-01 -7.10382524e-01 3.25870096e-01 | -6.96312093e-01 -7.10382524e-01 3.25870096e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user01, PBC = TTF (Configuration in file "config-user01-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.3681035530974373 2^p V(r_1,...,r_N) = -3.368103553097437 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.62747687e-01 3.86768168e-01 4.31278304e-01 | 2.62747687e-01 3.86768168e-01 4.31278304e-01 1 -4.57070238e-01 -3.14382584e-01 4.55393688e-01 | -4.57070238e-01 -3.14382584e-01 4.55393688e-01 2 -1.07063579e-03 1.55314434e-01 -3.30163496e-01 | -1.07063579e-03 1.55314434e-01 -3.30163496e-01 3 1.95393187e-01 -2.27700018e-01 -5.56508496e-01 | 1.95393187e-01 -2.27700018e-01 -5.56508496e-01 4 2.62747687e-01 3.86768168e-01 4.31278304e-01 | 2.62747687e-01 3.86768168e-01 4.31278304e-01 5 -4.57070238e-01 -3.14382584e-01 4.55393688e-01 | -4.57070238e-01 -3.14382584e-01 4.55393688e-01 6 -1.07063579e-03 1.55314434e-01 -3.30163496e-01 | -1.07063579e-03 1.55314434e-01 -3.30163496e-01 7 1.95393187e-01 -2.27700018e-01 -5.56508496e-01 | 1.95393187e-01 -2.27700018e-01 -5.56508496e-01 8 2.62747687e-01 3.86768168e-01 4.31278304e-01 | 2.62747687e-01 3.86768168e-01 4.31278304e-01 9 -4.57070238e-01 -3.14382584e-01 4.55393688e-01 | -4.57070238e-01 -3.14382584e-01 4.55393688e-01 10 -1.07063579e-03 1.55314434e-01 -3.30163496e-01 | -1.07063579e-03 1.55314434e-01 -3.30163496e-01 11 1.95393187e-01 -2.27700018e-01 -5.56508496e-01 | 1.95393187e-01 -2.27700018e-01 -5.56508496e-01 12 2.62747687e-01 3.86768168e-01 4.31278304e-01 | 2.62747687e-01 3.86768168e-01 4.31278304e-01 13 -4.57070238e-01 -3.14382584e-01 4.55393688e-01 | -4.57070238e-01 -3.14382584e-01 4.55393688e-01 14 -1.07063579e-03 1.55314434e-01 -3.30163496e-01 | -1.07063579e-03 1.55314434e-01 -3.30163496e-01 15 1.95393187e-01 -2.27700018e-01 -5.56508496e-01 | 1.95393187e-01 -2.27700018e-01 -5.56508496e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user01, PBC = TFT (Configuration in file "config-user01-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.048564024863546 2^p V(r_1,...,r_N) = -4.048564024863545 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.09644931e-02 6.27459832e-01 3.17274769e-01 | 1.09644931e-02 6.27459832e-01 3.17274769e-01 1 1.15159283e-01 -5.35501676e-01 3.07328476e-01 | 1.15159283e-01 -5.35501676e-01 3.07328476e-01 2 -2.10703150e-01 5.98941948e-01 -1.80810213e-01 | -2.10703150e-01 5.98941948e-01 -1.80810213e-01 3 8.45793737e-02 -6.90900105e-01 -4.43793032e-01 | 8.45793737e-02 -6.90900105e-01 -4.43793032e-01 4 1.09644931e-02 6.27459832e-01 3.17274769e-01 | 1.09644931e-02 6.27459832e-01 3.17274769e-01 5 1.15159283e-01 -5.35501676e-01 3.07328476e-01 | 1.15159283e-01 -5.35501676e-01 3.07328476e-01 6 -2.10703150e-01 5.98941948e-01 -1.80810213e-01 | -2.10703150e-01 5.98941948e-01 -1.80810213e-01 7 8.45793737e-02 -6.90900105e-01 -4.43793032e-01 | 8.45793737e-02 -6.90900105e-01 -4.43793032e-01 8 1.09644931e-02 6.27459832e-01 3.17274769e-01 | 1.09644931e-02 6.27459832e-01 3.17274769e-01 9 1.15159283e-01 -5.35501676e-01 3.07328476e-01 | 1.15159283e-01 -5.35501676e-01 3.07328476e-01 10 -2.10703150e-01 5.98941948e-01 -1.80810213e-01 | -2.10703150e-01 5.98941948e-01 -1.80810213e-01 11 8.45793737e-02 -6.90900105e-01 -4.43793032e-01 | 8.45793737e-02 -6.90900105e-01 -4.43793032e-01 12 1.09644931e-02 6.27459832e-01 3.17274769e-01 | 1.09644931e-02 6.27459832e-01 3.17274769e-01 13 1.15159283e-01 -5.35501676e-01 3.07328476e-01 | 1.15159283e-01 -5.35501676e-01 3.07328476e-01 14 -2.10703150e-01 5.98941948e-01 -1.80810213e-01 | -2.10703150e-01 5.98941948e-01 -1.80810213e-01 15 8.45793737e-02 -6.90900105e-01 -4.43793032e-01 | 8.45793737e-02 -6.90900105e-01 -4.43793032e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user01, PBC = TFF (Configuration in file "config-user01-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.134112951911984 2^p V(r_1,...,r_N) = -2.1341129519119844 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.08750168e-01 9.44531536e-01 5.39949690e-01 | 4.08750168e-01 9.44531536e-01 5.39949690e-01 1 -9.37642312e-01 -6.32764825e-01 1.01067301e+00 | -9.37642312e-01 -6.32764825e-01 1.01067301e+00 2 -1.57064941e-01 4.77735424e-01 -5.94266732e-01 | -1.57064941e-01 4.77735424e-01 -5.94266732e-01 3 6.85957084e-01 -7.89502134e-01 -9.56355966e-01 | 6.85957084e-01 -7.89502134e-01 -9.56355966e-01 4 4.08750168e-01 9.44531536e-01 5.39949690e-01 | 4.08750168e-01 9.44531536e-01 5.39949690e-01 5 -9.37642312e-01 -6.32764825e-01 1.01067301e+00 | -9.37642312e-01 -6.32764825e-01 1.01067301e+00 6 -1.57064941e-01 4.77735424e-01 -5.94266732e-01 | -1.57064941e-01 4.77735424e-01 -5.94266732e-01 7 6.85957084e-01 -7.89502134e-01 -9.56355966e-01 | 6.85957084e-01 -7.89502134e-01 -9.56355966e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user01, PBC = FTT (Configuration in file "config-user01-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.370491562432777 2^p V(r_1,...,r_N) = -4.370491562432779 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.33011942e-01 -3.42129676e-01 -2.89579833e-01 | 5.33011942e-01 -3.42129676e-01 -2.89579833e-01 1 -5.04844090e-01 5.65463202e-01 -5.65219397e-01 | -5.04844090e-01 5.65463202e-01 -5.65219397e-01 2 -7.24232909e-01 -8.80300763e-01 5.38276817e-01 | -7.24232909e-01 -8.80300763e-01 5.38276817e-01 3 6.96065058e-01 6.56967237e-01 3.16522412e-01 | 6.96065058e-01 6.56967237e-01 3.16522412e-01 4 5.33011942e-01 -3.42129676e-01 -2.89579833e-01 | 5.33011942e-01 -3.42129676e-01 -2.89579833e-01 5 -5.04844090e-01 5.65463202e-01 -5.65219397e-01 | -5.04844090e-01 5.65463202e-01 -5.65219397e-01 6 -7.24232909e-01 -8.80300763e-01 5.38276817e-01 | -7.24232909e-01 -8.80300763e-01 5.38276817e-01 7 6.96065058e-01 6.56967237e-01 3.16522412e-01 | 6.96065058e-01 6.56967237e-01 3.16522412e-01 8 5.33011942e-01 -3.42129676e-01 -2.89579833e-01 | 5.33011942e-01 -3.42129676e-01 -2.89579833e-01 9 -5.04844090e-01 5.65463202e-01 -5.65219397e-01 | -5.04844090e-01 5.65463202e-01 -5.65219397e-01 10 -7.24232909e-01 -8.80300763e-01 5.38276817e-01 | -7.24232909e-01 -8.80300763e-01 5.38276817e-01 11 6.96065058e-01 6.56967237e-01 3.16522412e-01 | 6.96065058e-01 6.56967237e-01 3.16522412e-01 12 5.33011942e-01 -3.42129676e-01 -2.89579833e-01 | 5.33011942e-01 -3.42129676e-01 -2.89579833e-01 13 -5.04844090e-01 5.65463202e-01 -5.65219397e-01 | -5.04844090e-01 5.65463202e-01 -5.65219397e-01 14 -7.24232909e-01 -8.80300763e-01 5.38276817e-01 | -7.24232909e-01 -8.80300763e-01 5.38276817e-01 15 6.96065058e-01 6.56967237e-01 3.16522412e-01 | 6.96065058e-01 6.56967237e-01 3.16522412e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user01, PBC = FTF (Configuration in file "config-user01-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.6752488244298969 2^p V(r_1,...,r_N) = -1.6752488244298973 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.67186000e-01 5.74423747e-01 8.03932157e-01 | 4.67186000e-01 5.74423747e-01 8.03932157e-01 1 -4.23527184e-01 5.76794838e-02 5.77565411e-01 | -4.23527184e-01 5.76794838e-02 5.77565411e-01 2 -4.13706710e-01 -1.74073025e-01 -4.76545970e-01 | -4.13706710e-01 -1.74073025e-01 -4.76545970e-01 3 3.70047894e-01 -4.58030206e-01 -9.04951598e-01 | 3.70047894e-01 -4.58030206e-01 -9.04951598e-01 4 4.67186000e-01 5.74423747e-01 8.03932157e-01 | 4.67186000e-01 5.74423747e-01 8.03932157e-01 5 -4.23527184e-01 5.76794838e-02 5.77565411e-01 | -4.23527184e-01 5.76794838e-02 5.77565411e-01 6 -4.13706710e-01 -1.74073025e-01 -4.76545970e-01 | -4.13706710e-01 -1.74073025e-01 -4.76545970e-01 7 3.70047894e-01 -4.58030206e-01 -9.04951598e-01 | 3.70047894e-01 -4.58030206e-01 -9.04951598e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user01, PBC = FFT (Configuration in file "config-user01-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.8193703072644056 2^p V(r_1,...,r_N) = -1.8193703072644059 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.82652005e-01 8.16183001e-01 -1.03768950e-01 | 5.82652005e-01 8.16183001e-01 -1.03768950e-01 1 -9.52770549e-01 -6.88027290e-01 -2.50474697e-01 | -9.52770549e-01 -6.88027290e-01 -2.50474697e-01 2 -3.91564545e-01 4.33689953e-01 -3.15352092e-01 | -3.91564545e-01 4.33689953e-01 -3.15352092e-01 3 7.61683089e-01 -5.61845664e-01 6.69595740e-01 | 7.61683089e-01 -5.61845664e-01 6.69595740e-01 4 5.82652005e-01 8.16183001e-01 -1.03768950e-01 | 5.82652005e-01 8.16183001e-01 -1.03768950e-01 5 -9.52770549e-01 -6.88027290e-01 -2.50474697e-01 | -9.52770549e-01 -6.88027290e-01 -2.50474697e-01 6 -3.91564545e-01 4.33689953e-01 -3.15352092e-01 | -3.91564545e-01 4.33689953e-01 -3.15352092e-01 7 7.61683089e-01 -5.61845664e-01 6.69595740e-01 | 7.61683089e-01 -5.61845664e-01 6.69595740e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user02, PBC = TTT (Configuration in file "config-user02-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.434485920738192 2^p V(r_1,...,r_N) = -10.434485920738194 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.40881242e-01 4.83283971e-01 2.96605222e-01 | -3.40881242e-01 4.83283971e-01 2.96605222e-01 1 1.43127225e-01 -3.07500864e-01 -9.34391050e-02 | 1.43127225e-01 -3.07500864e-01 -9.34391050e-02 2 3.49126014e-01 3.08725995e-01 -9.07209071e-02 | 3.49126014e-01 3.08725995e-01 -9.07209071e-02 3 -1.51371997e-01 -4.84509103e-01 -1.12445210e-01 | -1.51371997e-01 -4.84509103e-01 -1.12445210e-01 4 -3.40881242e-01 4.83283971e-01 2.96605222e-01 | -3.40881242e-01 4.83283971e-01 2.96605222e-01 5 1.43127225e-01 -3.07500864e-01 -9.34391050e-02 | 1.43127225e-01 -3.07500864e-01 -9.34391050e-02 6 3.49126014e-01 3.08725995e-01 -9.07209071e-02 | 3.49126014e-01 3.08725995e-01 -9.07209071e-02 7 -1.51371997e-01 -4.84509103e-01 -1.12445210e-01 | -1.51371997e-01 -4.84509103e-01 -1.12445210e-01 8 -3.40881242e-01 4.83283971e-01 2.96605222e-01 | -3.40881242e-01 4.83283971e-01 2.96605222e-01 9 1.43127225e-01 -3.07500864e-01 -9.34391050e-02 | 1.43127225e-01 -3.07500864e-01 -9.34391050e-02 10 3.49126014e-01 3.08725995e-01 -9.07209071e-02 | 3.49126014e-01 3.08725995e-01 -9.07209071e-02 11 -1.51371997e-01 -4.84509103e-01 -1.12445210e-01 | -1.51371997e-01 -4.84509103e-01 -1.12445210e-01 12 -3.40881242e-01 4.83283971e-01 2.96605222e-01 | -3.40881242e-01 4.83283971e-01 2.96605222e-01 13 1.43127225e-01 -3.07500864e-01 -9.34391050e-02 | 1.43127225e-01 -3.07500864e-01 -9.34391050e-02 14 3.49126014e-01 3.08725995e-01 -9.07209071e-02 | 3.49126014e-01 3.08725995e-01 -9.07209071e-02 15 -1.51371997e-01 -4.84509103e-01 -1.12445210e-01 | -1.51371997e-01 -4.84509103e-01 -1.12445210e-01 16 -3.40881242e-01 4.83283971e-01 2.96605222e-01 | -3.40881242e-01 4.83283971e-01 2.96605222e-01 17 1.43127225e-01 -3.07500864e-01 -9.34391050e-02 | 1.43127225e-01 -3.07500864e-01 -9.34391050e-02 18 3.49126014e-01 3.08725995e-01 -9.07209071e-02 | 3.49126014e-01 3.08725995e-01 -9.07209071e-02 19 -1.51371997e-01 -4.84509103e-01 -1.12445210e-01 | -1.51371997e-01 -4.84509103e-01 -1.12445210e-01 20 -3.40881242e-01 4.83283971e-01 2.96605222e-01 | -3.40881242e-01 4.83283971e-01 2.96605222e-01 21 1.43127225e-01 -3.07500864e-01 -9.34391050e-02 | 1.43127225e-01 -3.07500864e-01 -9.34391050e-02 22 3.49126014e-01 3.08725995e-01 -9.07209071e-02 | 3.49126014e-01 3.08725995e-01 -9.07209071e-02 23 -1.51371997e-01 -4.84509103e-01 -1.12445210e-01 | -1.51371997e-01 -4.84509103e-01 -1.12445210e-01 24 -3.40881242e-01 4.83283971e-01 2.96605222e-01 | -3.40881242e-01 4.83283971e-01 2.96605222e-01 25 1.43127225e-01 -3.07500864e-01 -9.34391050e-02 | 1.43127225e-01 -3.07500864e-01 -9.34391050e-02 26 3.49126014e-01 3.08725995e-01 -9.07209071e-02 | 3.49126014e-01 3.08725995e-01 -9.07209071e-02 27 -1.51371997e-01 -4.84509103e-01 -1.12445210e-01 | -1.51371997e-01 -4.84509103e-01 -1.12445210e-01 28 -3.40881242e-01 4.83283971e-01 2.96605222e-01 | -3.40881242e-01 4.83283971e-01 2.96605222e-01 29 1.43127225e-01 -3.07500864e-01 -9.34391050e-02 | 1.43127225e-01 -3.07500864e-01 -9.34391050e-02 30 3.49126014e-01 3.08725995e-01 -9.07209071e-02 | 3.49126014e-01 3.08725995e-01 -9.07209071e-02 31 -1.51371997e-01 -4.84509103e-01 -1.12445210e-01 | -1.51371997e-01 -4.84509103e-01 -1.12445210e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user02, PBC = TTF (Configuration in file "config-user02-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.9596061269594904 2^p V(r_1,...,r_N) = -3.9596061269594935 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.21526546e-01 1.27708674e-01 4.91007684e-01 | 1.21526546e-01 1.27708674e-01 4.91007684e-01 1 -3.87733553e-01 -2.65731777e-01 7.56614928e-01 | -3.87733553e-01 -2.65731777e-01 7.56614928e-01 2 -2.73431763e-02 2.43724311e-01 -5.58069164e-01 | -2.73431763e-02 2.43724311e-01 -5.58069164e-01 3 2.93550183e-01 -1.05701208e-01 -6.89553448e-01 | 2.93550183e-01 -1.05701208e-01 -6.89553448e-01 4 1.21526546e-01 1.27708674e-01 4.91007684e-01 | 1.21526546e-01 1.27708674e-01 4.91007684e-01 5 -3.87733553e-01 -2.65731777e-01 7.56614928e-01 | -3.87733553e-01 -2.65731777e-01 7.56614928e-01 6 -2.73431763e-02 2.43724311e-01 -5.58069164e-01 | -2.73431763e-02 2.43724311e-01 -5.58069164e-01 7 2.93550183e-01 -1.05701208e-01 -6.89553448e-01 | 2.93550183e-01 -1.05701208e-01 -6.89553448e-01 8 1.21526546e-01 1.27708674e-01 4.91007684e-01 | 1.21526546e-01 1.27708674e-01 4.91007684e-01 9 -3.87733553e-01 -2.65731777e-01 7.56614928e-01 | -3.87733553e-01 -2.65731777e-01 7.56614928e-01 10 -2.73431763e-02 2.43724311e-01 -5.58069164e-01 | -2.73431763e-02 2.43724311e-01 -5.58069164e-01 11 2.93550183e-01 -1.05701208e-01 -6.89553448e-01 | 2.93550183e-01 -1.05701208e-01 -6.89553448e-01 12 1.21526546e-01 1.27708674e-01 4.91007684e-01 | 1.21526546e-01 1.27708674e-01 4.91007684e-01 13 -3.87733553e-01 -2.65731777e-01 7.56614928e-01 | -3.87733553e-01 -2.65731777e-01 7.56614928e-01 14 -2.73431763e-02 2.43724311e-01 -5.58069164e-01 | -2.73431763e-02 2.43724311e-01 -5.58069164e-01 15 2.93550183e-01 -1.05701208e-01 -6.89553448e-01 | 2.93550183e-01 -1.05701208e-01 -6.89553448e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user02, PBC = TFT (Configuration in file "config-user02-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.111753189105407 2^p V(r_1,...,r_N) = -4.111753189105407 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.29331538e-02 5.12468066e-01 -1.00208678e-01 | -4.29331538e-02 5.12468066e-01 -1.00208678e-01 1 1.63682503e-01 -5.72347791e-01 -2.23301552e-01 | 1.63682503e-01 -5.72347791e-01 -2.23301552e-01 2 3.51601734e-01 8.11429362e-01 1.60257366e-01 | 3.51601734e-01 8.11429362e-01 1.60257366e-01 3 -4.72351083e-01 -7.51549637e-01 1.63252864e-01 | -4.72351083e-01 -7.51549637e-01 1.63252864e-01 4 -4.29331538e-02 5.12468066e-01 -1.00208678e-01 | -4.29331538e-02 5.12468066e-01 -1.00208678e-01 5 1.63682503e-01 -5.72347791e-01 -2.23301552e-01 | 1.63682503e-01 -5.72347791e-01 -2.23301552e-01 6 3.51601734e-01 8.11429362e-01 1.60257366e-01 | 3.51601734e-01 8.11429362e-01 1.60257366e-01 7 -4.72351083e-01 -7.51549637e-01 1.63252864e-01 | -4.72351083e-01 -7.51549637e-01 1.63252864e-01 8 -4.29331538e-02 5.12468066e-01 -1.00208678e-01 | -4.29331538e-02 5.12468066e-01 -1.00208678e-01 9 1.63682503e-01 -5.72347791e-01 -2.23301552e-01 | 1.63682503e-01 -5.72347791e-01 -2.23301552e-01 10 3.51601734e-01 8.11429362e-01 1.60257366e-01 | 3.51601734e-01 8.11429362e-01 1.60257366e-01 11 -4.72351083e-01 -7.51549637e-01 1.63252864e-01 | -4.72351083e-01 -7.51549637e-01 1.63252864e-01 12 -4.29331538e-02 5.12468066e-01 -1.00208678e-01 | -4.29331538e-02 5.12468066e-01 -1.00208678e-01 13 1.63682503e-01 -5.72347791e-01 -2.23301552e-01 | 1.63682503e-01 -5.72347791e-01 -2.23301552e-01 14 3.51601734e-01 8.11429362e-01 1.60257366e-01 | 3.51601734e-01 8.11429362e-01 1.60257366e-01 15 -4.72351083e-01 -7.51549637e-01 1.63252864e-01 | -4.72351083e-01 -7.51549637e-01 1.63252864e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user02, PBC = TFF (Configuration in file "config-user02-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.2474473649888076 2^p V(r_1,...,r_N) = -1.2474473649888078 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.09862911e-01 6.34919486e-01 2.41065588e-01 | -4.09862911e-01 6.34919486e-01 2.41065588e-01 1 3.87160072e-01 -6.88544527e-01 2.68941517e-01 | 3.87160072e-01 -6.88544527e-01 2.68941517e-01 2 -1.25762435e-01 4.33681998e-01 -3.05980807e-01 | -1.25762435e-01 4.33681998e-01 -3.05980807e-01 3 1.48465273e-01 -3.80056957e-01 -2.04026298e-01 | 1.48465273e-01 -3.80056957e-01 -2.04026298e-01 4 -4.09862911e-01 6.34919486e-01 2.41065588e-01 | -4.09862911e-01 6.34919486e-01 2.41065588e-01 5 3.87160072e-01 -6.88544527e-01 2.68941517e-01 | 3.87160072e-01 -6.88544527e-01 2.68941517e-01 6 -1.25762435e-01 4.33681998e-01 -3.05980807e-01 | -1.25762435e-01 4.33681998e-01 -3.05980807e-01 7 1.48465273e-01 -3.80056957e-01 -2.04026298e-01 | 1.48465273e-01 -3.80056957e-01 -2.04026298e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user02, PBC = FTT (Configuration in file "config-user02-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.6483818242256305 2^p V(r_1,...,r_N) = -3.6483818242256336 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.68427511e-01 2.13278900e-01 2.71774625e-01 | 4.68427511e-01 2.13278900e-01 2.71774625e-01 1 -4.82060693e-01 1.24091870e-01 2.96568468e-01 | -4.82060693e-01 1.24091870e-01 2.96568468e-01 2 -4.82762323e-01 -2.76152488e-01 -2.56341977e-01 | -4.82762323e-01 -2.76152488e-01 -2.56341977e-01 3 4.96395506e-01 -6.12182819e-02 -3.12001116e-01 | 4.96395506e-01 -6.12182819e-02 -3.12001116e-01 4 4.68427511e-01 2.13278900e-01 2.71774625e-01 | 4.68427511e-01 2.13278900e-01 2.71774625e-01 5 -4.82060693e-01 1.24091870e-01 2.96568468e-01 | -4.82060693e-01 1.24091870e-01 2.96568468e-01 6 -4.82762323e-01 -2.76152488e-01 -2.56341977e-01 | -4.82762323e-01 -2.76152488e-01 -2.56341977e-01 7 4.96395506e-01 -6.12182819e-02 -3.12001116e-01 | 4.96395506e-01 -6.12182819e-02 -3.12001116e-01 8 4.68427511e-01 2.13278900e-01 2.71774625e-01 | 4.68427511e-01 2.13278900e-01 2.71774625e-01 9 -4.82060693e-01 1.24091870e-01 2.96568468e-01 | -4.82060693e-01 1.24091870e-01 2.96568468e-01 10 -4.82762323e-01 -2.76152488e-01 -2.56341977e-01 | -4.82762323e-01 -2.76152488e-01 -2.56341977e-01 11 4.96395506e-01 -6.12182819e-02 -3.12001116e-01 | 4.96395506e-01 -6.12182819e-02 -3.12001116e-01 12 4.68427511e-01 2.13278900e-01 2.71774625e-01 | 4.68427511e-01 2.13278900e-01 2.71774625e-01 13 -4.82060693e-01 1.24091870e-01 2.96568468e-01 | -4.82060693e-01 1.24091870e-01 2.96568468e-01 14 -4.82762323e-01 -2.76152488e-01 -2.56341977e-01 | -4.82762323e-01 -2.76152488e-01 -2.56341977e-01 15 4.96395506e-01 -6.12182819e-02 -3.12001116e-01 | 4.96395506e-01 -6.12182819e-02 -3.12001116e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user02, PBC = FTF (Configuration in file "config-user02-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.1247473441102676 2^p V(r_1,...,r_N) = -2.124747344110267 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.23034811e-01 -3.88330691e-01 5.40724944e-01 | 5.23034811e-01 -3.88330691e-01 5.40724944e-01 1 -9.11616547e-01 5.43946108e-01 1.13632521e+00 | -9.11616547e-01 5.43946108e-01 1.13632521e+00 2 -6.12518295e-01 -5.71455282e-01 -6.93615958e-01 | -6.12518295e-01 -5.71455282e-01 -6.93615958e-01 3 1.00110003e+00 4.15839865e-01 -9.83434193e-01 | 1.00110003e+00 4.15839865e-01 -9.83434193e-01 4 5.23034811e-01 -3.88330691e-01 5.40724944e-01 | 5.23034811e-01 -3.88330691e-01 5.40724944e-01 5 -9.11616547e-01 5.43946108e-01 1.13632521e+00 | -9.11616547e-01 5.43946108e-01 1.13632521e+00 6 -6.12518295e-01 -5.71455282e-01 -6.93615958e-01 | -6.12518295e-01 -5.71455282e-01 -6.93615958e-01 7 1.00110003e+00 4.15839865e-01 -9.83434193e-01 | 1.00110003e+00 4.15839865e-01 -9.83434193e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user02, PBC = FFT (Configuration in file "config-user02-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.136641552813747 2^p V(r_1,...,r_N) = -2.1366415528137472 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.52423047e-01 8.70282474e-01 3.44592293e-01 | 8.52423047e-01 8.70282474e-01 3.44592293e-01 1 -7.60639184e-01 -8.11680064e-01 1.99609082e-01 | -7.60639184e-01 -8.11680064e-01 1.99609082e-01 2 -8.03069312e-01 6.47337661e-01 -3.11893506e-01 | -8.03069312e-01 6.47337661e-01 -3.11893506e-01 3 7.11285448e-01 -7.05940071e-01 -2.32307868e-01 | 7.11285448e-01 -7.05940071e-01 -2.32307868e-01 4 8.52423047e-01 8.70282474e-01 3.44592293e-01 | 8.52423047e-01 8.70282474e-01 3.44592293e-01 5 -7.60639184e-01 -8.11680064e-01 1.99609082e-01 | -7.60639184e-01 -8.11680064e-01 1.99609082e-01 6 -8.03069312e-01 6.47337661e-01 -3.11893506e-01 | -8.03069312e-01 6.47337661e-01 -3.11893506e-01 7 7.11285448e-01 -7.05940071e-01 -2.32307868e-01 | 7.11285448e-01 -7.05940071e-01 -2.32307868e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user03, PBC = TTT (Configuration in file "config-user03-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.202759453912421 2^p V(r_1,...,r_N) = -10.202759453912426 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.00977370e-01 3.84645288e-01 7.54944428e-02 | -4.00977370e-01 3.84645288e-01 7.54944428e-02 1 4.57172670e-01 -4.11623741e-01 -3.57594873e-02 | 4.57172670e-01 -4.11623741e-01 -3.57594873e-02 2 -1.31582201e-01 -1.90211340e-02 -8.77262645e-02 | -1.31582201e-01 -1.90211340e-02 -8.77262645e-02 3 7.53869007e-02 4.59995866e-02 4.79913090e-02 | 7.53869007e-02 4.59995866e-02 4.79913090e-02 4 -4.00977370e-01 3.84645288e-01 7.54944428e-02 | -4.00977370e-01 3.84645288e-01 7.54944428e-02 5 4.57172670e-01 -4.11623741e-01 -3.57594873e-02 | 4.57172670e-01 -4.11623741e-01 -3.57594873e-02 6 -1.31582201e-01 -1.90211340e-02 -8.77262645e-02 | -1.31582201e-01 -1.90211340e-02 -8.77262645e-02 7 7.53869007e-02 4.59995866e-02 4.79913090e-02 | 7.53869007e-02 4.59995866e-02 4.79913090e-02 8 -4.00977370e-01 3.84645288e-01 7.54944428e-02 | -4.00977370e-01 3.84645288e-01 7.54944428e-02 9 4.57172670e-01 -4.11623741e-01 -3.57594873e-02 | 4.57172670e-01 -4.11623741e-01 -3.57594873e-02 10 -1.31582201e-01 -1.90211340e-02 -8.77262645e-02 | -1.31582201e-01 -1.90211340e-02 -8.77262645e-02 11 7.53869007e-02 4.59995866e-02 4.79913090e-02 | 7.53869007e-02 4.59995866e-02 4.79913090e-02 12 -4.00977370e-01 3.84645288e-01 7.54944428e-02 | -4.00977370e-01 3.84645288e-01 7.54944428e-02 13 4.57172670e-01 -4.11623741e-01 -3.57594873e-02 | 4.57172670e-01 -4.11623741e-01 -3.57594873e-02 14 -1.31582201e-01 -1.90211340e-02 -8.77262645e-02 | -1.31582201e-01 -1.90211340e-02 -8.77262645e-02 15 7.53869007e-02 4.59995866e-02 4.79913090e-02 | 7.53869007e-02 4.59995866e-02 4.79913090e-02 16 -4.00977370e-01 3.84645288e-01 7.54944428e-02 | -4.00977370e-01 3.84645288e-01 7.54944428e-02 17 4.57172670e-01 -4.11623741e-01 -3.57594873e-02 | 4.57172670e-01 -4.11623741e-01 -3.57594873e-02 18 -1.31582201e-01 -1.90211340e-02 -8.77262645e-02 | -1.31582201e-01 -1.90211340e-02 -8.77262645e-02 19 7.53869007e-02 4.59995866e-02 4.79913090e-02 | 7.53869007e-02 4.59995866e-02 4.79913090e-02 20 -4.00977370e-01 3.84645288e-01 7.54944428e-02 | -4.00977370e-01 3.84645288e-01 7.54944428e-02 21 4.57172670e-01 -4.11623741e-01 -3.57594873e-02 | 4.57172670e-01 -4.11623741e-01 -3.57594873e-02 22 -1.31582201e-01 -1.90211340e-02 -8.77262645e-02 | -1.31582201e-01 -1.90211340e-02 -8.77262645e-02 23 7.53869007e-02 4.59995866e-02 4.79913090e-02 | 7.53869007e-02 4.59995866e-02 4.79913090e-02 24 -4.00977370e-01 3.84645288e-01 7.54944428e-02 | -4.00977370e-01 3.84645288e-01 7.54944428e-02 25 4.57172670e-01 -4.11623741e-01 -3.57594873e-02 | 4.57172670e-01 -4.11623741e-01 -3.57594873e-02 26 -1.31582201e-01 -1.90211340e-02 -8.77262645e-02 | -1.31582201e-01 -1.90211340e-02 -8.77262645e-02 27 7.53869007e-02 4.59995866e-02 4.79913090e-02 | 7.53869007e-02 4.59995866e-02 4.79913090e-02 28 -4.00977370e-01 3.84645288e-01 7.54944428e-02 | -4.00977370e-01 3.84645288e-01 7.54944428e-02 29 4.57172670e-01 -4.11623741e-01 -3.57594873e-02 | 4.57172670e-01 -4.11623741e-01 -3.57594873e-02 30 -1.31582201e-01 -1.90211340e-02 -8.77262645e-02 | -1.31582201e-01 -1.90211340e-02 -8.77262645e-02 31 7.53869007e-02 4.59995866e-02 4.79913090e-02 | 7.53869007e-02 4.59995866e-02 4.79913090e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user03, PBC = TTF (Configuration in file "config-user03-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.067975302906997 2^p V(r_1,...,r_N) = -5.067975302906998 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.58546012e-01 -8.31119988e-01 1.19647086e+00 | 5.58546012e-01 -8.31119988e-01 1.19647086e+00 1 -4.67868074e-01 3.70148657e-01 5.84006873e-01 | -4.67868074e-01 3.70148657e-01 5.84006873e-01 2 -4.96244363e-01 -3.10989967e-01 -7.09998761e-01 | -4.96244363e-01 -3.10989967e-01 -7.09998761e-01 3 4.05566425e-01 7.71961298e-01 -1.07047897e+00 | 4.05566425e-01 7.71961298e-01 -1.07047897e+00 4 5.58546012e-01 -8.31119988e-01 1.19647086e+00 | 5.58546012e-01 -8.31119988e-01 1.19647086e+00 5 -4.67868074e-01 3.70148657e-01 5.84006873e-01 | -4.67868074e-01 3.70148657e-01 5.84006873e-01 6 -4.96244363e-01 -3.10989967e-01 -7.09998761e-01 | -4.96244363e-01 -3.10989967e-01 -7.09998761e-01 7 4.05566425e-01 7.71961298e-01 -1.07047897e+00 | 4.05566425e-01 7.71961298e-01 -1.07047897e+00 8 5.58546012e-01 -8.31119988e-01 1.19647086e+00 | 5.58546012e-01 -8.31119988e-01 1.19647086e+00 9 -4.67868074e-01 3.70148657e-01 5.84006873e-01 | -4.67868074e-01 3.70148657e-01 5.84006873e-01 10 -4.96244363e-01 -3.10989967e-01 -7.09998761e-01 | -4.96244363e-01 -3.10989967e-01 -7.09998761e-01 11 4.05566425e-01 7.71961298e-01 -1.07047897e+00 | 4.05566425e-01 7.71961298e-01 -1.07047897e+00 12 5.58546012e-01 -8.31119988e-01 1.19647086e+00 | 5.58546012e-01 -8.31119988e-01 1.19647086e+00 13 -4.67868074e-01 3.70148657e-01 5.84006873e-01 | -4.67868074e-01 3.70148657e-01 5.84006873e-01 14 -4.96244363e-01 -3.10989967e-01 -7.09998761e-01 | -4.96244363e-01 -3.10989967e-01 -7.09998761e-01 15 4.05566425e-01 7.71961298e-01 -1.07047897e+00 | 4.05566425e-01 7.71961298e-01 -1.07047897e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user03, PBC = TFT (Configuration in file "config-user03-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.291387014300541 2^p V(r_1,...,r_N) = -5.291387014300541 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.30668206e-01 6.26475525e-01 3.36000984e-01 | 5.30668206e-01 6.26475525e-01 3.36000984e-01 1 -4.05651231e-01 -6.17205471e-01 -3.29221120e-01 | -4.05651231e-01 -6.17205471e-01 -3.29221120e-01 2 -1.10050522e+00 1.11792741e+00 -1.11289803e-01 | -1.10050522e+00 1.11792741e+00 -1.11289803e-01 3 9.75488248e-01 -1.12719747e+00 1.04509939e-01 | 9.75488248e-01 -1.12719747e+00 1.04509939e-01 4 5.30668206e-01 6.26475525e-01 3.36000984e-01 | 5.30668206e-01 6.26475525e-01 3.36000984e-01 5 -4.05651231e-01 -6.17205471e-01 -3.29221120e-01 | -4.05651231e-01 -6.17205471e-01 -3.29221120e-01 6 -1.10050522e+00 1.11792741e+00 -1.11289803e-01 | -1.10050522e+00 1.11792741e+00 -1.11289803e-01 7 9.75488248e-01 -1.12719747e+00 1.04509939e-01 | 9.75488248e-01 -1.12719747e+00 1.04509939e-01 8 5.30668206e-01 6.26475525e-01 3.36000984e-01 | 5.30668206e-01 6.26475525e-01 3.36000984e-01 9 -4.05651231e-01 -6.17205471e-01 -3.29221120e-01 | -4.05651231e-01 -6.17205471e-01 -3.29221120e-01 10 -1.10050522e+00 1.11792741e+00 -1.11289803e-01 | -1.10050522e+00 1.11792741e+00 -1.11289803e-01 11 9.75488248e-01 -1.12719747e+00 1.04509939e-01 | 9.75488248e-01 -1.12719747e+00 1.04509939e-01 12 5.30668206e-01 6.26475525e-01 3.36000984e-01 | 5.30668206e-01 6.26475525e-01 3.36000984e-01 13 -4.05651231e-01 -6.17205471e-01 -3.29221120e-01 | -4.05651231e-01 -6.17205471e-01 -3.29221120e-01 14 -1.10050522e+00 1.11792741e+00 -1.11289803e-01 | -1.10050522e+00 1.11792741e+00 -1.11289803e-01 15 9.75488248e-01 -1.12719747e+00 1.04509939e-01 | 9.75488248e-01 -1.12719747e+00 1.04509939e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user03, PBC = TFF (Configuration in file "config-user03-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.1684970866445072 2^p V(r_1,...,r_N) = -1.1684970866445075 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.05781959e-01 3.25524462e-01 2.45961014e-01 | -1.05781959e-01 3.25524462e-01 2.45961014e-01 1 3.75115733e-01 -3.36502084e-01 6.06685971e-01 | 3.75115733e-01 -3.36502084e-01 6.06685971e-01 2 7.19223302e-02 3.26835260e-01 -3.03985798e-01 | 7.19223302e-02 3.26835260e-01 -3.03985798e-01 3 -3.41256105e-01 -3.15857639e-01 -5.48661186e-01 | -3.41256105e-01 -3.15857639e-01 -5.48661186e-01 4 -1.05781959e-01 3.25524462e-01 2.45961014e-01 | -1.05781959e-01 3.25524462e-01 2.45961014e-01 5 3.75115733e-01 -3.36502084e-01 6.06685971e-01 | 3.75115733e-01 -3.36502084e-01 6.06685971e-01 6 7.19223302e-02 3.26835260e-01 -3.03985798e-01 | 7.19223302e-02 3.26835260e-01 -3.03985798e-01 7 -3.41256105e-01 -3.15857639e-01 -5.48661186e-01 | -3.41256105e-01 -3.15857639e-01 -5.48661186e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user03, PBC = FTT (Configuration in file "config-user03-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.957128649600718 2^p V(r_1,...,r_N) = -4.957128649600717 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.52436517e-01 -5.43318534e-01 2.47739286e-01 | 7.52436517e-01 -5.43318534e-01 2.47739286e-01 1 -9.97479204e-01 7.40783655e-01 7.75862426e-01 | -9.97479204e-01 7.40783655e-01 7.75862426e-01 2 -6.09850927e-01 -5.89107146e-01 -5.01873227e-01 | -6.09850927e-01 -5.89107146e-01 -5.01873227e-01 3 8.54893614e-01 3.91642025e-01 -5.21728485e-01 | 8.54893614e-01 3.91642025e-01 -5.21728485e-01 4 7.52436517e-01 -5.43318534e-01 2.47739286e-01 | 7.52436517e-01 -5.43318534e-01 2.47739286e-01 5 -9.97479204e-01 7.40783655e-01 7.75862426e-01 | -9.97479204e-01 7.40783655e-01 7.75862426e-01 6 -6.09850927e-01 -5.89107146e-01 -5.01873227e-01 | -6.09850927e-01 -5.89107146e-01 -5.01873227e-01 7 8.54893614e-01 3.91642025e-01 -5.21728485e-01 | 8.54893614e-01 3.91642025e-01 -5.21728485e-01 8 7.52436517e-01 -5.43318534e-01 2.47739286e-01 | 7.52436517e-01 -5.43318534e-01 2.47739286e-01 9 -9.97479204e-01 7.40783655e-01 7.75862426e-01 | -9.97479204e-01 7.40783655e-01 7.75862426e-01 10 -6.09850927e-01 -5.89107146e-01 -5.01873227e-01 | -6.09850927e-01 -5.89107146e-01 -5.01873227e-01 11 8.54893614e-01 3.91642025e-01 -5.21728485e-01 | 8.54893614e-01 3.91642025e-01 -5.21728485e-01 12 7.52436517e-01 -5.43318534e-01 2.47739286e-01 | 7.52436517e-01 -5.43318534e-01 2.47739286e-01 13 -9.97479204e-01 7.40783655e-01 7.75862426e-01 | -9.97479204e-01 7.40783655e-01 7.75862426e-01 14 -6.09850927e-01 -5.89107146e-01 -5.01873227e-01 | -6.09850927e-01 -5.89107146e-01 -5.01873227e-01 15 8.54893614e-01 3.91642025e-01 -5.21728485e-01 | 8.54893614e-01 3.91642025e-01 -5.21728485e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user03, PBC = FTF (Configuration in file "config-user03-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.8886729476759045 2^p V(r_1,...,r_N) = -1.888672947675905 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.29908881e-01 4.08565878e-01 4.70798201e-01 | 9.29908881e-01 4.08565878e-01 4.70798201e-01 1 -6.89697424e-01 -2.57220807e-01 6.33541786e-01 | -6.89697424e-01 -2.57220807e-01 6.33541786e-01 2 -7.15680439e-01 -2.20564133e-01 -5.90724569e-01 | -7.15680439e-01 -2.20564133e-01 -5.90724569e-01 3 4.75468982e-01 6.92190621e-02 -5.13615417e-01 | 4.75468982e-01 6.92190621e-02 -5.13615417e-01 4 9.29908881e-01 4.08565878e-01 4.70798201e-01 | 9.29908881e-01 4.08565878e-01 4.70798201e-01 5 -6.89697424e-01 -2.57220807e-01 6.33541786e-01 | -6.89697424e-01 -2.57220807e-01 6.33541786e-01 6 -7.15680439e-01 -2.20564133e-01 -5.90724569e-01 | -7.15680439e-01 -2.20564133e-01 -5.90724569e-01 7 4.75468982e-01 6.92190621e-02 -5.13615417e-01 | 4.75468982e-01 6.92190621e-02 -5.13615417e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user03, PBC = FFT (Configuration in file "config-user03-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.7556395284996964 2^p V(r_1,...,r_N) = -1.755639528499697 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.32478537e-01 5.55287692e-01 -3.62871904e-01 | 6.32478537e-01 5.55287692e-01 -3.62871904e-01 1 -5.78614739e-01 -4.44656812e-01 -1.98288441e-01 | -5.78614739e-01 -4.44656812e-01 -1.98288441e-01 2 -6.42397376e-01 5.65534185e-01 2.26192601e-01 | -6.42397376e-01 5.65534185e-01 2.26192601e-01 3 5.88533579e-01 -6.76165064e-01 3.34967743e-01 | 5.88533579e-01 -6.76165064e-01 3.34967743e-01 4 6.32478537e-01 5.55287692e-01 -3.62871904e-01 | 6.32478537e-01 5.55287692e-01 -3.62871904e-01 5 -5.78614739e-01 -4.44656812e-01 -1.98288441e-01 | -5.78614739e-01 -4.44656812e-01 -1.98288441e-01 6 -6.42397376e-01 5.65534185e-01 2.26192601e-01 | -6.42397376e-01 5.65534185e-01 2.26192601e-01 7 5.88533579e-01 -6.76165064e-01 3.34967743e-01 | 5.88533579e-01 -6.76165064e-01 3.34967743e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user04, PBC = TTT (Configuration in file "config-user04-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -13.64376990551259 2^p V(r_1,...,r_N) = -13.64376990551263 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.65848349e-01 2.69683780e-01 -1.11240455e+00 | 9.65848349e-01 2.69683780e-01 -1.11240455e+00 1 -5.24793961e-01 -4.92522572e-01 -7.84177618e-01 | -5.24793961e-01 -4.92522572e-01 -7.84177618e-01 2 -1.01889937e+00 5.10830353e-01 1.22768007e+00 | -1.01889937e+00 5.10830353e-01 1.22768007e+00 3 5.77844982e-01 -2.87991561e-01 6.68902101e-01 | 5.77844982e-01 -2.87991561e-01 6.68902101e-01 4 9.65848349e-01 2.69683780e-01 -1.11240455e+00 | 9.65848349e-01 2.69683780e-01 -1.11240455e+00 5 -5.24793961e-01 -4.92522572e-01 -7.84177618e-01 | -5.24793961e-01 -4.92522572e-01 -7.84177618e-01 6 -1.01889937e+00 5.10830353e-01 1.22768007e+00 | -1.01889937e+00 5.10830353e-01 1.22768007e+00 7 5.77844982e-01 -2.87991561e-01 6.68902101e-01 | 5.77844982e-01 -2.87991561e-01 6.68902101e-01 8 9.65848349e-01 2.69683780e-01 -1.11240455e+00 | 9.65848349e-01 2.69683780e-01 -1.11240455e+00 9 -5.24793961e-01 -4.92522572e-01 -7.84177618e-01 | -5.24793961e-01 -4.92522572e-01 -7.84177618e-01 10 -1.01889937e+00 5.10830353e-01 1.22768007e+00 | -1.01889937e+00 5.10830353e-01 1.22768007e+00 11 5.77844982e-01 -2.87991561e-01 6.68902101e-01 | 5.77844982e-01 -2.87991561e-01 6.68902101e-01 12 9.65848349e-01 2.69683780e-01 -1.11240455e+00 | 9.65848349e-01 2.69683780e-01 -1.11240455e+00 13 -5.24793961e-01 -4.92522572e-01 -7.84177618e-01 | -5.24793961e-01 -4.92522572e-01 -7.84177618e-01 14 -1.01889937e+00 5.10830353e-01 1.22768007e+00 | -1.01889937e+00 5.10830353e-01 1.22768007e+00 15 5.77844982e-01 -2.87991561e-01 6.68902101e-01 | 5.77844982e-01 -2.87991561e-01 6.68902101e-01 16 9.65848349e-01 2.69683780e-01 -1.11240455e+00 | 9.65848349e-01 2.69683780e-01 -1.11240455e+00 17 -5.24793961e-01 -4.92522572e-01 -7.84177618e-01 | -5.24793961e-01 -4.92522572e-01 -7.84177618e-01 18 -1.01889937e+00 5.10830353e-01 1.22768007e+00 | -1.01889937e+00 5.10830353e-01 1.22768007e+00 19 5.77844982e-01 -2.87991561e-01 6.68902101e-01 | 5.77844982e-01 -2.87991561e-01 6.68902101e-01 20 9.65848349e-01 2.69683780e-01 -1.11240455e+00 | 9.65848349e-01 2.69683780e-01 -1.11240455e+00 21 -5.24793961e-01 -4.92522572e-01 -7.84177618e-01 | -5.24793961e-01 -4.92522572e-01 -7.84177618e-01 22 -1.01889937e+00 5.10830353e-01 1.22768007e+00 | -1.01889937e+00 5.10830353e-01 1.22768007e+00 23 5.77844982e-01 -2.87991561e-01 6.68902101e-01 | 5.77844982e-01 -2.87991561e-01 6.68902101e-01 24 9.65848349e-01 2.69683780e-01 -1.11240455e+00 | 9.65848349e-01 2.69683780e-01 -1.11240455e+00 25 -5.24793961e-01 -4.92522572e-01 -7.84177618e-01 | -5.24793961e-01 -4.92522572e-01 -7.84177618e-01 26 -1.01889937e+00 5.10830353e-01 1.22768007e+00 | -1.01889937e+00 5.10830353e-01 1.22768007e+00 27 5.77844982e-01 -2.87991561e-01 6.68902101e-01 | 5.77844982e-01 -2.87991561e-01 6.68902101e-01 28 9.65848349e-01 2.69683780e-01 -1.11240455e+00 | 9.65848349e-01 2.69683780e-01 -1.11240455e+00 29 -5.24793961e-01 -4.92522572e-01 -7.84177618e-01 | -5.24793961e-01 -4.92522572e-01 -7.84177618e-01 30 -1.01889937e+00 5.10830353e-01 1.22768007e+00 | -1.01889937e+00 5.10830353e-01 1.22768007e+00 31 5.77844982e-01 -2.87991561e-01 6.68902101e-01 | 5.77844982e-01 -2.87991561e-01 6.68902101e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user04, PBC = TTF (Configuration in file "config-user04-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.316077222447496 2^p V(r_1,...,r_N) = -5.316077222447493 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.42631566e-01 3.73839702e-01 8.57100405e-01 | 2.42631566e-01 3.73839702e-01 8.57100405e-01 1 1.95107156e-01 -8.34510964e-01 9.43805488e-01 | 1.95107156e-01 -8.34510964e-01 9.43805488e-01 2 -2.06159739e-01 7.29382257e-01 -1.02566431e+00 | -2.06159739e-01 7.29382257e-01 -1.02566431e+00 3 -2.31578984e-01 -2.68710994e-01 -7.75241584e-01 | -2.31578984e-01 -2.68710994e-01 -7.75241584e-01 4 2.42631566e-01 3.73839702e-01 8.57100405e-01 | 2.42631566e-01 3.73839702e-01 8.57100405e-01 5 1.95107156e-01 -8.34510964e-01 9.43805488e-01 | 1.95107156e-01 -8.34510964e-01 9.43805488e-01 6 -2.06159739e-01 7.29382257e-01 -1.02566431e+00 | -2.06159739e-01 7.29382257e-01 -1.02566431e+00 7 -2.31578984e-01 -2.68710994e-01 -7.75241584e-01 | -2.31578984e-01 -2.68710994e-01 -7.75241584e-01 8 2.42631566e-01 3.73839702e-01 8.57100405e-01 | 2.42631566e-01 3.73839702e-01 8.57100405e-01 9 1.95107156e-01 -8.34510964e-01 9.43805488e-01 | 1.95107156e-01 -8.34510964e-01 9.43805488e-01 10 -2.06159739e-01 7.29382257e-01 -1.02566431e+00 | -2.06159739e-01 7.29382257e-01 -1.02566431e+00 11 -2.31578984e-01 -2.68710994e-01 -7.75241584e-01 | -2.31578984e-01 -2.68710994e-01 -7.75241584e-01 12 2.42631566e-01 3.73839702e-01 8.57100405e-01 | 2.42631566e-01 3.73839702e-01 8.57100405e-01 13 1.95107156e-01 -8.34510964e-01 9.43805488e-01 | 1.95107156e-01 -8.34510964e-01 9.43805488e-01 14 -2.06159739e-01 7.29382257e-01 -1.02566431e+00 | -2.06159739e-01 7.29382257e-01 -1.02566431e+00 15 -2.31578984e-01 -2.68710994e-01 -7.75241584e-01 | -2.31578984e-01 -2.68710994e-01 -7.75241584e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user04, PBC = TFT (Configuration in file "config-user04-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.150992528719887 2^p V(r_1,...,r_N) = -4.150992528719884 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.96613968e-01 5.62507227e-01 2.91814535e-01 | -1.96613968e-01 5.62507227e-01 2.91814535e-01 1 9.93380745e-02 -6.64489396e-01 -3.97967955e-01 | 9.93380745e-02 -6.64489396e-01 -3.97967955e-01 2 2.77249456e-01 7.92644510e-01 1.33940785e-01 | 2.77249456e-01 7.92644510e-01 1.33940785e-01 3 -1.79973562e-01 -6.90662341e-01 -2.77873652e-02 | -1.79973562e-01 -6.90662341e-01 -2.77873652e-02 4 -1.96613968e-01 5.62507227e-01 2.91814535e-01 | -1.96613968e-01 5.62507227e-01 2.91814535e-01 5 9.93380745e-02 -6.64489396e-01 -3.97967955e-01 | 9.93380745e-02 -6.64489396e-01 -3.97967955e-01 6 2.77249456e-01 7.92644510e-01 1.33940785e-01 | 2.77249456e-01 7.92644510e-01 1.33940785e-01 7 -1.79973562e-01 -6.90662341e-01 -2.77873652e-02 | -1.79973562e-01 -6.90662341e-01 -2.77873652e-02 8 -1.96613968e-01 5.62507227e-01 2.91814535e-01 | -1.96613968e-01 5.62507227e-01 2.91814535e-01 9 9.93380745e-02 -6.64489396e-01 -3.97967955e-01 | 9.93380745e-02 -6.64489396e-01 -3.97967955e-01 10 2.77249456e-01 7.92644510e-01 1.33940785e-01 | 2.77249456e-01 7.92644510e-01 1.33940785e-01 11 -1.79973562e-01 -6.90662341e-01 -2.77873652e-02 | -1.79973562e-01 -6.90662341e-01 -2.77873652e-02 12 -1.96613968e-01 5.62507227e-01 2.91814535e-01 | -1.96613968e-01 5.62507227e-01 2.91814535e-01 13 9.93380745e-02 -6.64489396e-01 -3.97967955e-01 | 9.93380745e-02 -6.64489396e-01 -3.97967955e-01 14 2.77249456e-01 7.92644510e-01 1.33940785e-01 | 2.77249456e-01 7.92644510e-01 1.33940785e-01 15 -1.79973562e-01 -6.90662341e-01 -2.77873652e-02 | -1.79973562e-01 -6.90662341e-01 -2.77873652e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user04, PBC = TFF (Configuration in file "config-user04-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.41089133218816 2^p V(r_1,...,r_N) = -1.41089133218816 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.15181415e-01 6.67570556e-01 3.51461033e-01 | 4.15181415e-01 6.67570556e-01 3.51461033e-01 1 -4.27311370e-01 -7.26368528e-01 2.62306194e-01 | -4.27311370e-01 -7.26368528e-01 2.62306194e-01 2 9.08767258e-02 4.90385366e-01 -2.70981083e-01 | 9.08767258e-02 4.90385366e-01 -2.70981083e-01 3 -7.87467708e-02 -4.31587395e-01 -3.42786144e-01 | -7.87467708e-02 -4.31587395e-01 -3.42786144e-01 4 4.15181415e-01 6.67570556e-01 3.51461033e-01 | 4.15181415e-01 6.67570556e-01 3.51461033e-01 5 -4.27311370e-01 -7.26368528e-01 2.62306194e-01 | -4.27311370e-01 -7.26368528e-01 2.62306194e-01 6 9.08767258e-02 4.90385366e-01 -2.70981083e-01 | 9.08767258e-02 4.90385366e-01 -2.70981083e-01 7 -7.87467708e-02 -4.31587395e-01 -3.42786144e-01 | -7.87467708e-02 -4.31587395e-01 -3.42786144e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user04, PBC = FTT (Configuration in file "config-user04-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.385427109214127 2^p V(r_1,...,r_N) = -4.385427109214129 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.71578231e-01 -5.14469824e-01 -4.68993172e-01 | 5.71578231e-01 -5.14469824e-01 -4.68993172e-01 1 -5.93442889e-01 2.00201587e-01 -8.59821229e-02 | -5.93442889e-01 2.00201587e-01 -8.59821229e-02 2 -5.52273936e-01 -1.97588371e-01 7.58193918e-03 | -5.52273936e-01 -1.97588371e-01 7.58193918e-03 3 5.74138594e-01 5.11856608e-01 5.47393356e-01 | 5.74138594e-01 5.11856608e-01 5.47393356e-01 4 5.71578231e-01 -5.14469824e-01 -4.68993172e-01 | 5.71578231e-01 -5.14469824e-01 -4.68993172e-01 5 -5.93442889e-01 2.00201587e-01 -8.59821229e-02 | -5.93442889e-01 2.00201587e-01 -8.59821229e-02 6 -5.52273936e-01 -1.97588371e-01 7.58193918e-03 | -5.52273936e-01 -1.97588371e-01 7.58193918e-03 7 5.74138594e-01 5.11856608e-01 5.47393356e-01 | 5.74138594e-01 5.11856608e-01 5.47393356e-01 8 5.71578231e-01 -5.14469824e-01 -4.68993172e-01 | 5.71578231e-01 -5.14469824e-01 -4.68993172e-01 9 -5.93442889e-01 2.00201587e-01 -8.59821229e-02 | -5.93442889e-01 2.00201587e-01 -8.59821229e-02 10 -5.52273936e-01 -1.97588371e-01 7.58193918e-03 | -5.52273936e-01 -1.97588371e-01 7.58193918e-03 11 5.74138594e-01 5.11856608e-01 5.47393356e-01 | 5.74138594e-01 5.11856608e-01 5.47393356e-01 12 5.71578231e-01 -5.14469824e-01 -4.68993172e-01 | 5.71578231e-01 -5.14469824e-01 -4.68993172e-01 13 -5.93442889e-01 2.00201587e-01 -8.59821229e-02 | -5.93442889e-01 2.00201587e-01 -8.59821229e-02 14 -5.52273936e-01 -1.97588371e-01 7.58193918e-03 | -5.52273936e-01 -1.97588371e-01 7.58193918e-03 15 5.74138594e-01 5.11856608e-01 5.47393356e-01 | 5.74138594e-01 5.11856608e-01 5.47393356e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user04, PBC = FTF (Configuration in file "config-user04-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.0380312154840154 2^p V(r_1,...,r_N) = -1.0380312154840157 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.89938361e-01 -1.45110109e-01 2.97779377e-01 | 2.89938361e-01 -1.45110109e-01 2.97779377e-01 1 -3.80079180e-01 7.53333957e-02 3.55424671e-01 | -3.80079180e-01 7.53333957e-02 3.55424671e-01 2 -2.73785060e-01 -7.37369528e-02 -2.35108405e-01 | -2.73785060e-01 -7.37369528e-02 -2.35108405e-01 3 3.63925879e-01 1.43513666e-01 -4.18095642e-01 | 3.63925879e-01 1.43513666e-01 -4.18095642e-01 4 2.89938361e-01 -1.45110109e-01 2.97779377e-01 | 2.89938361e-01 -1.45110109e-01 2.97779377e-01 5 -3.80079180e-01 7.53333957e-02 3.55424671e-01 | -3.80079180e-01 7.53333957e-02 3.55424671e-01 6 -2.73785060e-01 -7.37369528e-02 -2.35108405e-01 | -2.73785060e-01 -7.37369528e-02 -2.35108405e-01 7 3.63925879e-01 1.43513666e-01 -4.18095642e-01 | 3.63925879e-01 1.43513666e-01 -4.18095642e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user04, PBC = FFT (Configuration in file "config-user04-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.4133044238757884 2^p V(r_1,...,r_N) = -1.4133044238757884 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.06778124e-01 4.28492974e-01 1.16166743e-01 | 5.06778124e-01 4.28492974e-01 1.16166743e-01 1 -5.10043213e-01 -4.28084454e-01 1.24160515e-01 | -5.10043213e-01 -4.28084454e-01 1.24160515e-01 2 -3.55847209e-01 4.80979929e-01 -4.93091801e-02 | -3.55847209e-01 4.80979929e-01 -4.93091801e-02 3 3.59112297e-01 -4.81388448e-01 -1.91018078e-01 | 3.59112297e-01 -4.81388448e-01 -1.91018078e-01 4 5.06778124e-01 4.28492974e-01 1.16166743e-01 | 5.06778124e-01 4.28492974e-01 1.16166743e-01 5 -5.10043213e-01 -4.28084454e-01 1.24160515e-01 | -5.10043213e-01 -4.28084454e-01 1.24160515e-01 6 -3.55847209e-01 4.80979929e-01 -4.93091801e-02 | -3.55847209e-01 4.80979929e-01 -4.93091801e-02 7 3.59112297e-01 -4.81388448e-01 -1.91018078e-01 | 3.59112297e-01 -4.81388448e-01 -1.91018078e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user05, PBC = TTT (Configuration in file "config-user05-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -13.661827629118354 2^p V(r_1,...,r_N) = -13.661827629118356 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.57760853e-01 -1.37142417e+00 5.12567774e-01 | -9.57760853e-01 -1.37142417e+00 5.12567774e-01 1 1.23422840e+00 1.09071587e+00 5.12525914e-01 | 1.23422840e+00 1.09071587e+00 5.12525914e-01 2 3.90858510e-01 -4.34653997e-01 -1.76970952e-01 | 3.90858510e-01 -4.34653997e-01 -1.76970952e-01 3 -6.67326061e-01 7.15362298e-01 -8.48122736e-01 | -6.67326061e-01 7.15362298e-01 -8.48122736e-01 4 -9.57760853e-01 -1.37142417e+00 5.12567774e-01 | -9.57760853e-01 -1.37142417e+00 5.12567774e-01 5 1.23422840e+00 1.09071587e+00 5.12525914e-01 | 1.23422840e+00 1.09071587e+00 5.12525914e-01 6 3.90858510e-01 -4.34653997e-01 -1.76970952e-01 | 3.90858510e-01 -4.34653997e-01 -1.76970952e-01 7 -6.67326061e-01 7.15362298e-01 -8.48122736e-01 | -6.67326061e-01 7.15362298e-01 -8.48122736e-01 8 -9.57760853e-01 -1.37142417e+00 5.12567774e-01 | -9.57760853e-01 -1.37142417e+00 5.12567774e-01 9 1.23422840e+00 1.09071587e+00 5.12525914e-01 | 1.23422840e+00 1.09071587e+00 5.12525914e-01 10 3.90858510e-01 -4.34653997e-01 -1.76970952e-01 | 3.90858510e-01 -4.34653997e-01 -1.76970952e-01 11 -6.67326061e-01 7.15362298e-01 -8.48122736e-01 | -6.67326061e-01 7.15362298e-01 -8.48122736e-01 12 -9.57760853e-01 -1.37142417e+00 5.12567774e-01 | -9.57760853e-01 -1.37142417e+00 5.12567774e-01 13 1.23422840e+00 1.09071587e+00 5.12525914e-01 | 1.23422840e+00 1.09071587e+00 5.12525914e-01 14 3.90858510e-01 -4.34653997e-01 -1.76970952e-01 | 3.90858510e-01 -4.34653997e-01 -1.76970952e-01 15 -6.67326061e-01 7.15362298e-01 -8.48122736e-01 | -6.67326061e-01 7.15362298e-01 -8.48122736e-01 16 -9.57760853e-01 -1.37142417e+00 5.12567774e-01 | -9.57760853e-01 -1.37142417e+00 5.12567774e-01 17 1.23422840e+00 1.09071587e+00 5.12525914e-01 | 1.23422840e+00 1.09071587e+00 5.12525914e-01 18 3.90858510e-01 -4.34653997e-01 -1.76970952e-01 | 3.90858510e-01 -4.34653997e-01 -1.76970952e-01 19 -6.67326061e-01 7.15362298e-01 -8.48122736e-01 | -6.67326061e-01 7.15362298e-01 -8.48122736e-01 20 -9.57760853e-01 -1.37142417e+00 5.12567774e-01 | -9.57760853e-01 -1.37142417e+00 5.12567774e-01 21 1.23422840e+00 1.09071587e+00 5.12525914e-01 | 1.23422840e+00 1.09071587e+00 5.12525914e-01 22 3.90858510e-01 -4.34653997e-01 -1.76970952e-01 | 3.90858510e-01 -4.34653997e-01 -1.76970952e-01 23 -6.67326061e-01 7.15362298e-01 -8.48122736e-01 | -6.67326061e-01 7.15362298e-01 -8.48122736e-01 24 -9.57760853e-01 -1.37142417e+00 5.12567774e-01 | -9.57760853e-01 -1.37142417e+00 5.12567774e-01 25 1.23422840e+00 1.09071587e+00 5.12525914e-01 | 1.23422840e+00 1.09071587e+00 5.12525914e-01 26 3.90858510e-01 -4.34653997e-01 -1.76970952e-01 | 3.90858510e-01 -4.34653997e-01 -1.76970952e-01 27 -6.67326061e-01 7.15362298e-01 -8.48122736e-01 | -6.67326061e-01 7.15362298e-01 -8.48122736e-01 28 -9.57760853e-01 -1.37142417e+00 5.12567774e-01 | -9.57760853e-01 -1.37142417e+00 5.12567774e-01 29 1.23422840e+00 1.09071587e+00 5.12525914e-01 | 1.23422840e+00 1.09071587e+00 5.12525914e-01 30 3.90858510e-01 -4.34653997e-01 -1.76970952e-01 | 3.90858510e-01 -4.34653997e-01 -1.76970952e-01 31 -6.67326061e-01 7.15362298e-01 -8.48122736e-01 | -6.67326061e-01 7.15362298e-01 -8.48122736e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user05, PBC = TTF (Configuration in file "config-user05-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.471323898594308 2^p V(r_1,...,r_N) = -4.471323898594308 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.71666856e-01 -5.74621739e-01 4.97896023e-01 | 1.71666856e-01 -5.74621739e-01 4.97896023e-01 1 -1.04204393e-01 3.56410734e-01 5.49633526e-01 | -1.04204393e-01 3.56410734e-01 5.49633526e-01 2 3.95285080e-01 3.26557612e-01 -4.60677801e-01 | 3.95285080e-01 3.26557612e-01 -4.60677801e-01 3 -4.62747543e-01 -1.08346608e-01 -5.86851749e-01 | -4.62747543e-01 -1.08346608e-01 -5.86851749e-01 4 1.71666856e-01 -5.74621739e-01 4.97896023e-01 | 1.71666856e-01 -5.74621739e-01 4.97896023e-01 5 -1.04204393e-01 3.56410734e-01 5.49633526e-01 | -1.04204393e-01 3.56410734e-01 5.49633526e-01 6 3.95285080e-01 3.26557612e-01 -4.60677801e-01 | 3.95285080e-01 3.26557612e-01 -4.60677801e-01 7 -4.62747543e-01 -1.08346608e-01 -5.86851749e-01 | -4.62747543e-01 -1.08346608e-01 -5.86851749e-01 8 1.71666856e-01 -5.74621739e-01 4.97896023e-01 | 1.71666856e-01 -5.74621739e-01 4.97896023e-01 9 -1.04204393e-01 3.56410734e-01 5.49633526e-01 | -1.04204393e-01 3.56410734e-01 5.49633526e-01 10 3.95285080e-01 3.26557612e-01 -4.60677801e-01 | 3.95285080e-01 3.26557612e-01 -4.60677801e-01 11 -4.62747543e-01 -1.08346608e-01 -5.86851749e-01 | -4.62747543e-01 -1.08346608e-01 -5.86851749e-01 12 1.71666856e-01 -5.74621739e-01 4.97896023e-01 | 1.71666856e-01 -5.74621739e-01 4.97896023e-01 13 -1.04204393e-01 3.56410734e-01 5.49633526e-01 | -1.04204393e-01 3.56410734e-01 5.49633526e-01 14 3.95285080e-01 3.26557612e-01 -4.60677801e-01 | 3.95285080e-01 3.26557612e-01 -4.60677801e-01 15 -4.62747543e-01 -1.08346608e-01 -5.86851749e-01 | -4.62747543e-01 -1.08346608e-01 -5.86851749e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user05, PBC = TFT (Configuration in file "config-user05-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.585194974442914 2^p V(r_1,...,r_N) = -4.585194974442911 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.36603977e-01 6.78611582e-01 5.70713302e-01 | 6.36603977e-01 6.78611582e-01 5.70713302e-01 1 -4.83086611e-01 -7.21948509e-01 5.26030125e-01 | -4.83086611e-01 -7.21948509e-01 5.26030125e-01 2 -5.46828153e-01 6.61272203e-01 -6.50591207e-01 | -5.46828153e-01 6.61272203e-01 -6.50591207e-01 3 3.93310788e-01 -6.17935276e-01 -4.46152221e-01 | 3.93310788e-01 -6.17935276e-01 -4.46152221e-01 4 6.36603977e-01 6.78611582e-01 5.70713302e-01 | 6.36603977e-01 6.78611582e-01 5.70713302e-01 5 -4.83086611e-01 -7.21948509e-01 5.26030125e-01 | -4.83086611e-01 -7.21948509e-01 5.26030125e-01 6 -5.46828153e-01 6.61272203e-01 -6.50591207e-01 | -5.46828153e-01 6.61272203e-01 -6.50591207e-01 7 3.93310788e-01 -6.17935276e-01 -4.46152221e-01 | 3.93310788e-01 -6.17935276e-01 -4.46152221e-01 8 6.36603977e-01 6.78611582e-01 5.70713302e-01 | 6.36603977e-01 6.78611582e-01 5.70713302e-01 9 -4.83086611e-01 -7.21948509e-01 5.26030125e-01 | -4.83086611e-01 -7.21948509e-01 5.26030125e-01 10 -5.46828153e-01 6.61272203e-01 -6.50591207e-01 | -5.46828153e-01 6.61272203e-01 -6.50591207e-01 11 3.93310788e-01 -6.17935276e-01 -4.46152221e-01 | 3.93310788e-01 -6.17935276e-01 -4.46152221e-01 12 6.36603977e-01 6.78611582e-01 5.70713302e-01 | 6.36603977e-01 6.78611582e-01 5.70713302e-01 13 -4.83086611e-01 -7.21948509e-01 5.26030125e-01 | -4.83086611e-01 -7.21948509e-01 5.26030125e-01 14 -5.46828153e-01 6.61272203e-01 -6.50591207e-01 | -5.46828153e-01 6.61272203e-01 -6.50591207e-01 15 3.93310788e-01 -6.17935276e-01 -4.46152221e-01 | 3.93310788e-01 -6.17935276e-01 -4.46152221e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user05, PBC = TFF (Configuration in file "config-user05-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.6602050370247063 2^p V(r_1,...,r_N) = -1.6602050370247063 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.02486470e-01 5.12623980e-01 4.57786650e-01 | -1.02486470e-01 5.12623980e-01 4.57786650e-01 1 1.07644384e-01 -4.71181386e-01 3.68977586e-01 | 1.07644384e-01 -4.71181386e-01 3.68977586e-01 2 -5.04326701e-01 7.61604783e-01 -3.96535771e-01 | -5.04326701e-01 7.61604783e-01 -3.96535771e-01 3 4.99168788e-01 -8.03047377e-01 -4.30228465e-01 | 4.99168788e-01 -8.03047377e-01 -4.30228465e-01 4 -1.02486470e-01 5.12623980e-01 4.57786650e-01 | -1.02486470e-01 5.12623980e-01 4.57786650e-01 5 1.07644384e-01 -4.71181386e-01 3.68977586e-01 | 1.07644384e-01 -4.71181386e-01 3.68977586e-01 6 -5.04326701e-01 7.61604783e-01 -3.96535771e-01 | -5.04326701e-01 7.61604783e-01 -3.96535771e-01 7 4.99168788e-01 -8.03047377e-01 -4.30228465e-01 | 4.99168788e-01 -8.03047377e-01 -4.30228465e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user05, PBC = FTT (Configuration in file "config-user05-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.985103953874045 2^p V(r_1,...,r_N) = -2.9851039538740456 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.60367632e-01 -6.27816669e-02 9.89639055e-02 | 3.60367632e-01 -6.27816669e-02 9.89639055e-02 1 -3.41242287e-01 -1.04478769e-01 2.10005598e-01 | -3.41242287e-01 -1.04478769e-01 2.10005598e-01 2 -3.50893466e-01 8.22555469e-02 -2.41002621e-01 | -3.50893466e-01 8.22555469e-02 -2.41002621e-01 3 3.31768121e-01 8.50048890e-02 -6.79668823e-02 | 3.31768121e-01 8.50048890e-02 -6.79668823e-02 4 3.60367632e-01 -6.27816669e-02 9.89639055e-02 | 3.60367632e-01 -6.27816669e-02 9.89639055e-02 5 -3.41242287e-01 -1.04478769e-01 2.10005598e-01 | -3.41242287e-01 -1.04478769e-01 2.10005598e-01 6 -3.50893466e-01 8.22555469e-02 -2.41002621e-01 | -3.50893466e-01 8.22555469e-02 -2.41002621e-01 7 3.31768121e-01 8.50048890e-02 -6.79668823e-02 | 3.31768121e-01 8.50048890e-02 -6.79668823e-02 8 3.60367632e-01 -6.27816669e-02 9.89639055e-02 | 3.60367632e-01 -6.27816669e-02 9.89639055e-02 9 -3.41242287e-01 -1.04478769e-01 2.10005598e-01 | -3.41242287e-01 -1.04478769e-01 2.10005598e-01 10 -3.50893466e-01 8.22555469e-02 -2.41002621e-01 | -3.50893466e-01 8.22555469e-02 -2.41002621e-01 11 3.31768121e-01 8.50048890e-02 -6.79668823e-02 | 3.31768121e-01 8.50048890e-02 -6.79668823e-02 12 3.60367632e-01 -6.27816669e-02 9.89639055e-02 | 3.60367632e-01 -6.27816669e-02 9.89639055e-02 13 -3.41242287e-01 -1.04478769e-01 2.10005598e-01 | -3.41242287e-01 -1.04478769e-01 2.10005598e-01 14 -3.50893466e-01 8.22555469e-02 -2.41002621e-01 | -3.50893466e-01 8.22555469e-02 -2.41002621e-01 15 3.31768121e-01 8.50048890e-02 -6.79668823e-02 | 3.31768121e-01 8.50048890e-02 -6.79668823e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user05, PBC = FTF (Configuration in file "config-user05-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.262364860586951 2^p V(r_1,...,r_N) = -1.2623648605869509 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.86148481e-01 1.39608778e-01 4.91067376e-01 | 3.86148481e-01 1.39608778e-01 4.91067376e-01 1 -3.16778265e-01 -9.32098861e-02 1.78537294e-01 | -3.16778265e-01 -9.32098861e-02 1.78537294e-01 2 -6.61150060e-01 4.00876040e-01 -3.84106216e-01 | -6.61150060e-01 4.00876040e-01 -3.84106216e-01 3 5.91779845e-01 -4.47274932e-01 -2.85498453e-01 | 5.91779845e-01 -4.47274932e-01 -2.85498453e-01 4 3.86148481e-01 1.39608778e-01 4.91067376e-01 | 3.86148481e-01 1.39608778e-01 4.91067376e-01 5 -3.16778265e-01 -9.32098861e-02 1.78537294e-01 | -3.16778265e-01 -9.32098861e-02 1.78537294e-01 6 -6.61150060e-01 4.00876040e-01 -3.84106216e-01 | -6.61150060e-01 4.00876040e-01 -3.84106216e-01 7 5.91779845e-01 -4.47274932e-01 -2.85498453e-01 | 5.91779845e-01 -4.47274932e-01 -2.85498453e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user05, PBC = FFT (Configuration in file "config-user05-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.2413722824155264 2^p V(r_1,...,r_N) = -1.2413722824155264 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.18431385e-01 6.21847062e-01 3.46260435e-01 | 2.18431385e-01 6.21847062e-01 3.46260435e-01 1 -2.00028196e-01 -4.24329651e-01 -1.45899733e-01 | -2.00028196e-01 -4.24329651e-01 -1.45899733e-01 2 -3.16587054e-01 4.14376558e-01 1.64686073e-01 | -3.16587054e-01 4.14376558e-01 1.64686073e-01 3 2.98183865e-01 -6.11893969e-01 -3.65046775e-01 | 2.98183865e-01 -6.11893969e-01 -3.65046775e-01 4 2.18431385e-01 6.21847062e-01 3.46260435e-01 | 2.18431385e-01 6.21847062e-01 3.46260435e-01 5 -2.00028196e-01 -4.24329651e-01 -1.45899733e-01 | -2.00028196e-01 -4.24329651e-01 -1.45899733e-01 6 -3.16587054e-01 4.14376558e-01 1.64686073e-01 | -3.16587054e-01 4.14376558e-01 1.64686073e-01 7 2.98183865e-01 -6.11893969e-01 -3.65046775e-01 | 2.98183865e-01 -6.11893969e-01 -3.65046775e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user06, PBC = TTT (Configuration in file "config-user06-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.556722685649543 2^p V(r_1,...,r_N) = -10.556722685649532 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.74601138e-01 1.14871937e-01 -2.23507732e-01 | 1.74601138e-01 1.14871937e-01 -2.23507732e-01 1 -4.54594074e-01 -1.82590028e-01 1.38114370e-01 | -4.54594074e-01 -1.82590028e-01 1.38114370e-01 2 -7.14151139e-02 2.54090175e-01 3.49172472e-01 | -7.14151139e-02 2.54090175e-01 3.49172472e-01 3 3.51408050e-01 -1.86372084e-01 -2.63779110e-01 | 3.51408050e-01 -1.86372084e-01 -2.63779110e-01 4 1.74601138e-01 1.14871937e-01 -2.23507732e-01 | 1.74601138e-01 1.14871937e-01 -2.23507732e-01 5 -4.54594074e-01 -1.82590028e-01 1.38114370e-01 | -4.54594074e-01 -1.82590028e-01 1.38114370e-01 6 -7.14151139e-02 2.54090175e-01 3.49172472e-01 | -7.14151139e-02 2.54090175e-01 3.49172472e-01 7 3.51408050e-01 -1.86372084e-01 -2.63779110e-01 | 3.51408050e-01 -1.86372084e-01 -2.63779110e-01 8 1.74601138e-01 1.14871937e-01 -2.23507732e-01 | 1.74601138e-01 1.14871937e-01 -2.23507732e-01 9 -4.54594074e-01 -1.82590028e-01 1.38114370e-01 | -4.54594074e-01 -1.82590028e-01 1.38114370e-01 10 -7.14151139e-02 2.54090175e-01 3.49172472e-01 | -7.14151139e-02 2.54090175e-01 3.49172472e-01 11 3.51408050e-01 -1.86372084e-01 -2.63779110e-01 | 3.51408050e-01 -1.86372084e-01 -2.63779110e-01 12 1.74601138e-01 1.14871937e-01 -2.23507732e-01 | 1.74601138e-01 1.14871937e-01 -2.23507732e-01 13 -4.54594074e-01 -1.82590028e-01 1.38114370e-01 | -4.54594074e-01 -1.82590028e-01 1.38114370e-01 14 -7.14151139e-02 2.54090175e-01 3.49172472e-01 | -7.14151139e-02 2.54090175e-01 3.49172472e-01 15 3.51408050e-01 -1.86372084e-01 -2.63779110e-01 | 3.51408050e-01 -1.86372084e-01 -2.63779110e-01 16 1.74601138e-01 1.14871937e-01 -2.23507732e-01 | 1.74601138e-01 1.14871937e-01 -2.23507732e-01 17 -4.54594074e-01 -1.82590028e-01 1.38114370e-01 | -4.54594074e-01 -1.82590028e-01 1.38114370e-01 18 -7.14151139e-02 2.54090175e-01 3.49172472e-01 | -7.14151139e-02 2.54090175e-01 3.49172472e-01 19 3.51408050e-01 -1.86372084e-01 -2.63779110e-01 | 3.51408050e-01 -1.86372084e-01 -2.63779110e-01 20 1.74601138e-01 1.14871937e-01 -2.23507732e-01 | 1.74601138e-01 1.14871937e-01 -2.23507732e-01 21 -4.54594074e-01 -1.82590028e-01 1.38114370e-01 | -4.54594074e-01 -1.82590028e-01 1.38114370e-01 22 -7.14151139e-02 2.54090175e-01 3.49172472e-01 | -7.14151139e-02 2.54090175e-01 3.49172472e-01 23 3.51408050e-01 -1.86372084e-01 -2.63779110e-01 | 3.51408050e-01 -1.86372084e-01 -2.63779110e-01 24 1.74601138e-01 1.14871937e-01 -2.23507732e-01 | 1.74601138e-01 1.14871937e-01 -2.23507732e-01 25 -4.54594074e-01 -1.82590028e-01 1.38114370e-01 | -4.54594074e-01 -1.82590028e-01 1.38114370e-01 26 -7.14151139e-02 2.54090175e-01 3.49172472e-01 | -7.14151139e-02 2.54090175e-01 3.49172472e-01 27 3.51408050e-01 -1.86372084e-01 -2.63779110e-01 | 3.51408050e-01 -1.86372084e-01 -2.63779110e-01 28 1.74601138e-01 1.14871937e-01 -2.23507732e-01 | 1.74601138e-01 1.14871937e-01 -2.23507732e-01 29 -4.54594074e-01 -1.82590028e-01 1.38114370e-01 | -4.54594074e-01 -1.82590028e-01 1.38114370e-01 30 -7.14151139e-02 2.54090175e-01 3.49172472e-01 | -7.14151139e-02 2.54090175e-01 3.49172472e-01 31 3.51408050e-01 -1.86372084e-01 -2.63779110e-01 | 3.51408050e-01 -1.86372084e-01 -2.63779110e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user06, PBC = TTF (Configuration in file "config-user06-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.9616230261563663 2^p V(r_1,...,r_N) = -3.9616230261563676 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.05788078e-01 7.83048606e-01 4.75874604e-01 | -8.05788078e-01 7.83048606e-01 4.75874604e-01 1 7.33536733e-01 -7.35445430e-01 3.83995673e-01 | 7.33536733e-01 -7.35445430e-01 3.83995673e-01 2 3.42152257e-01 1.76313655e-01 -4.37077652e-01 | 3.42152257e-01 1.76313655e-01 -4.37077652e-01 3 -2.69900912e-01 -2.23916831e-01 -4.22792624e-01 | -2.69900912e-01 -2.23916831e-01 -4.22792624e-01 4 -8.05788078e-01 7.83048606e-01 4.75874604e-01 | -8.05788078e-01 7.83048606e-01 4.75874604e-01 5 7.33536733e-01 -7.35445430e-01 3.83995673e-01 | 7.33536733e-01 -7.35445430e-01 3.83995673e-01 6 3.42152257e-01 1.76313655e-01 -4.37077652e-01 | 3.42152257e-01 1.76313655e-01 -4.37077652e-01 7 -2.69900912e-01 -2.23916831e-01 -4.22792624e-01 | -2.69900912e-01 -2.23916831e-01 -4.22792624e-01 8 -8.05788078e-01 7.83048606e-01 4.75874604e-01 | -8.05788078e-01 7.83048606e-01 4.75874604e-01 9 7.33536733e-01 -7.35445430e-01 3.83995673e-01 | 7.33536733e-01 -7.35445430e-01 3.83995673e-01 10 3.42152257e-01 1.76313655e-01 -4.37077652e-01 | 3.42152257e-01 1.76313655e-01 -4.37077652e-01 11 -2.69900912e-01 -2.23916831e-01 -4.22792624e-01 | -2.69900912e-01 -2.23916831e-01 -4.22792624e-01 12 -8.05788078e-01 7.83048606e-01 4.75874604e-01 | -8.05788078e-01 7.83048606e-01 4.75874604e-01 13 7.33536733e-01 -7.35445430e-01 3.83995673e-01 | 7.33536733e-01 -7.35445430e-01 3.83995673e-01 14 3.42152257e-01 1.76313655e-01 -4.37077652e-01 | 3.42152257e-01 1.76313655e-01 -4.37077652e-01 15 -2.69900912e-01 -2.23916831e-01 -4.22792624e-01 | -2.69900912e-01 -2.23916831e-01 -4.22792624e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user06, PBC = TFT (Configuration in file "config-user06-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.593355935138117 2^p V(r_1,...,r_N) = -5.593355935138118 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.67407470e-01 1.09955271e+00 7.23571055e-01 | 9.67407470e-01 1.09955271e+00 7.23571055e-01 1 -6.01598125e-01 -9.96296783e-01 1.74100720e-01 | -6.01598125e-01 -9.96296783e-01 1.74100720e-01 2 -7.77345581e-01 7.14558342e-01 -5.87667592e-01 | -7.77345581e-01 7.14558342e-01 -5.87667592e-01 3 4.11536237e-01 -8.17814274e-01 -3.10004183e-01 | 4.11536237e-01 -8.17814274e-01 -3.10004183e-01 4 9.67407470e-01 1.09955271e+00 7.23571055e-01 | 9.67407470e-01 1.09955271e+00 7.23571055e-01 5 -6.01598125e-01 -9.96296783e-01 1.74100720e-01 | -6.01598125e-01 -9.96296783e-01 1.74100720e-01 6 -7.77345581e-01 7.14558342e-01 -5.87667592e-01 | -7.77345581e-01 7.14558342e-01 -5.87667592e-01 7 4.11536237e-01 -8.17814274e-01 -3.10004183e-01 | 4.11536237e-01 -8.17814274e-01 -3.10004183e-01 8 9.67407470e-01 1.09955271e+00 7.23571055e-01 | 9.67407470e-01 1.09955271e+00 7.23571055e-01 9 -6.01598125e-01 -9.96296783e-01 1.74100720e-01 | -6.01598125e-01 -9.96296783e-01 1.74100720e-01 10 -7.77345581e-01 7.14558342e-01 -5.87667592e-01 | -7.77345581e-01 7.14558342e-01 -5.87667592e-01 11 4.11536237e-01 -8.17814274e-01 -3.10004183e-01 | 4.11536237e-01 -8.17814274e-01 -3.10004183e-01 12 9.67407470e-01 1.09955271e+00 7.23571055e-01 | 9.67407470e-01 1.09955271e+00 7.23571055e-01 13 -6.01598125e-01 -9.96296783e-01 1.74100720e-01 | -6.01598125e-01 -9.96296783e-01 1.74100720e-01 14 -7.77345581e-01 7.14558342e-01 -5.87667592e-01 | -7.77345581e-01 7.14558342e-01 -5.87667592e-01 15 4.11536237e-01 -8.17814274e-01 -3.10004183e-01 | 4.11536237e-01 -8.17814274e-01 -3.10004183e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user06, PBC = TFF (Configuration in file "config-user06-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.465053224355168 2^p V(r_1,...,r_N) = -1.4650532243551686 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.47362988e-01 4.04610863e-01 4.65742056e-01 | -2.47362988e-01 4.04610863e-01 4.65742056e-01 1 -8.35707546e-02 -4.67991948e-01 5.48898660e-01 | -8.35707546e-02 -4.67991948e-01 5.48898660e-01 2 1.26833529e-01 4.22333424e-01 -5.14232696e-01 | 1.26833529e-01 4.22333424e-01 -5.14232696e-01 3 2.04100214e-01 -3.58952339e-01 -5.00408021e-01 | 2.04100214e-01 -3.58952339e-01 -5.00408021e-01 4 -2.47362988e-01 4.04610863e-01 4.65742056e-01 | -2.47362988e-01 4.04610863e-01 4.65742056e-01 5 -8.35707546e-02 -4.67991948e-01 5.48898660e-01 | -8.35707546e-02 -4.67991948e-01 5.48898660e-01 6 1.26833529e-01 4.22333424e-01 -5.14232696e-01 | 1.26833529e-01 4.22333424e-01 -5.14232696e-01 7 2.04100214e-01 -3.58952339e-01 -5.00408021e-01 | 2.04100214e-01 -3.58952339e-01 -5.00408021e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user06, PBC = FTT (Configuration in file "config-user06-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.797496643320803 2^p V(r_1,...,r_N) = -4.797496643320805 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.38175428e-01 9.48441052e-01 -7.36191148e-01 | 5.38175428e-01 9.48441052e-01 -7.36191148e-01 1 -4.86305522e-01 -4.94697545e-01 1.13027530e-01 | -4.86305522e-01 -4.94697545e-01 1.13027530e-01 2 -6.46725060e-01 4.29086832e-01 -1.64347155e-01 | -6.46725060e-01 4.29086832e-01 -1.64347155e-01 3 5.94855154e-01 -8.82830338e-01 7.87510774e-01 | 5.94855154e-01 -8.82830338e-01 7.87510774e-01 4 5.38175428e-01 9.48441052e-01 -7.36191148e-01 | 5.38175428e-01 9.48441052e-01 -7.36191148e-01 5 -4.86305522e-01 -4.94697545e-01 1.13027530e-01 | -4.86305522e-01 -4.94697545e-01 1.13027530e-01 6 -6.46725060e-01 4.29086832e-01 -1.64347155e-01 | -6.46725060e-01 4.29086832e-01 -1.64347155e-01 7 5.94855154e-01 -8.82830338e-01 7.87510774e-01 | 5.94855154e-01 -8.82830338e-01 7.87510774e-01 8 5.38175428e-01 9.48441052e-01 -7.36191148e-01 | 5.38175428e-01 9.48441052e-01 -7.36191148e-01 9 -4.86305522e-01 -4.94697545e-01 1.13027530e-01 | -4.86305522e-01 -4.94697545e-01 1.13027530e-01 10 -6.46725060e-01 4.29086832e-01 -1.64347155e-01 | -6.46725060e-01 4.29086832e-01 -1.64347155e-01 11 5.94855154e-01 -8.82830338e-01 7.87510774e-01 | 5.94855154e-01 -8.82830338e-01 7.87510774e-01 12 5.38175428e-01 9.48441052e-01 -7.36191148e-01 | 5.38175428e-01 9.48441052e-01 -7.36191148e-01 13 -4.86305522e-01 -4.94697545e-01 1.13027530e-01 | -4.86305522e-01 -4.94697545e-01 1.13027530e-01 14 -6.46725060e-01 4.29086832e-01 -1.64347155e-01 | -6.46725060e-01 4.29086832e-01 -1.64347155e-01 15 5.94855154e-01 -8.82830338e-01 7.87510774e-01 | 5.94855154e-01 -8.82830338e-01 7.87510774e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user06, PBC = FTF (Configuration in file "config-user06-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.1641859177686884 2^p V(r_1,...,r_N) = -1.164185917768688 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.19558629e-01 3.49984051e-01 2.60661622e-01 | 5.19558629e-01 3.49984051e-01 2.60661622e-01 1 -5.35481584e-01 -3.38368209e-01 2.79561707e-01 | -5.35481584e-01 -3.38368209e-01 2.79561707e-01 2 -3.28427530e-01 1.34096778e-01 -2.32665428e-01 | -3.28427530e-01 1.34096778e-01 -2.32665428e-01 3 3.44350485e-01 -1.45712621e-01 -3.07557902e-01 | 3.44350485e-01 -1.45712621e-01 -3.07557902e-01 4 5.19558629e-01 3.49984051e-01 2.60661622e-01 | 5.19558629e-01 3.49984051e-01 2.60661622e-01 5 -5.35481584e-01 -3.38368209e-01 2.79561707e-01 | -5.35481584e-01 -3.38368209e-01 2.79561707e-01 6 -3.28427530e-01 1.34096778e-01 -2.32665428e-01 | -3.28427530e-01 1.34096778e-01 -2.32665428e-01 7 3.44350485e-01 -1.45712621e-01 -3.07557902e-01 | 3.44350485e-01 -1.45712621e-01 -3.07557902e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user06, PBC = FFT (Configuration in file "config-user06-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.4540102286794498 2^p V(r_1,...,r_N) = -1.4540102286794503 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.69474809e-01 2.73858646e-01 -4.16971772e-02 | 4.69474809e-01 2.73858646e-01 -4.16971772e-02 1 -5.27471851e-01 -5.26024067e-01 4.04766052e-01 | -5.27471851e-01 -5.26024067e-01 4.04766052e-01 2 -2.70316092e-01 6.86343990e-01 -3.14327159e-01 | -2.70316092e-01 6.86343990e-01 -3.14327159e-01 3 3.28313134e-01 -4.34178569e-01 -4.87417157e-02 | 3.28313134e-01 -4.34178569e-01 -4.87417157e-02 4 4.69474809e-01 2.73858646e-01 -4.16971772e-02 | 4.69474809e-01 2.73858646e-01 -4.16971772e-02 5 -5.27471851e-01 -5.26024067e-01 4.04766052e-01 | -5.27471851e-01 -5.26024067e-01 4.04766052e-01 6 -2.70316092e-01 6.86343990e-01 -3.14327159e-01 | -2.70316092e-01 6.86343990e-01 -3.14327159e-01 7 3.28313134e-01 -4.34178569e-01 -4.87417157e-02 | 3.28313134e-01 -4.34178569e-01 -4.87417157e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user07, PBC = TTT (Configuration in file "config-user07-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -12.964731806201435 2^p V(r_1,...,r_N) = -12.964731806201439 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.86593986e-01 7.12705325e-01 1.07940752e+00 | -1.86593986e-01 7.12705325e-01 1.07940752e+00 1 -2.33192877e-01 -6.73160038e-02 6.86051029e-01 | -2.33192877e-01 -6.73160038e-02 6.86051029e-01 2 2.89497953e-01 9.17051785e-02 -7.35116913e-01 | 2.89497953e-01 9.17051785e-02 -7.35116913e-01 3 1.30288910e-01 -7.37094500e-01 -1.03034164e+00 | 1.30288910e-01 -7.37094500e-01 -1.03034164e+00 4 -1.86593986e-01 7.12705325e-01 1.07940752e+00 | -1.86593986e-01 7.12705325e-01 1.07940752e+00 5 -2.33192877e-01 -6.73160038e-02 6.86051029e-01 | -2.33192877e-01 -6.73160038e-02 6.86051029e-01 6 2.89497953e-01 9.17051785e-02 -7.35116913e-01 | 2.89497953e-01 9.17051785e-02 -7.35116913e-01 7 1.30288910e-01 -7.37094500e-01 -1.03034164e+00 | 1.30288910e-01 -7.37094500e-01 -1.03034164e+00 8 -1.86593986e-01 7.12705325e-01 1.07940752e+00 | -1.86593986e-01 7.12705325e-01 1.07940752e+00 9 -2.33192877e-01 -6.73160038e-02 6.86051029e-01 | -2.33192877e-01 -6.73160038e-02 6.86051029e-01 10 2.89497953e-01 9.17051785e-02 -7.35116913e-01 | 2.89497953e-01 9.17051785e-02 -7.35116913e-01 11 1.30288910e-01 -7.37094500e-01 -1.03034164e+00 | 1.30288910e-01 -7.37094500e-01 -1.03034164e+00 12 -1.86593986e-01 7.12705325e-01 1.07940752e+00 | -1.86593986e-01 7.12705325e-01 1.07940752e+00 13 -2.33192877e-01 -6.73160038e-02 6.86051029e-01 | -2.33192877e-01 -6.73160038e-02 6.86051029e-01 14 2.89497953e-01 9.17051785e-02 -7.35116913e-01 | 2.89497953e-01 9.17051785e-02 -7.35116913e-01 15 1.30288910e-01 -7.37094500e-01 -1.03034164e+00 | 1.30288910e-01 -7.37094500e-01 -1.03034164e+00 16 -1.86593986e-01 7.12705325e-01 1.07940752e+00 | -1.86593986e-01 7.12705325e-01 1.07940752e+00 17 -2.33192877e-01 -6.73160038e-02 6.86051029e-01 | -2.33192877e-01 -6.73160038e-02 6.86051029e-01 18 2.89497953e-01 9.17051785e-02 -7.35116913e-01 | 2.89497953e-01 9.17051785e-02 -7.35116913e-01 19 1.30288910e-01 -7.37094500e-01 -1.03034164e+00 | 1.30288910e-01 -7.37094500e-01 -1.03034164e+00 20 -1.86593986e-01 7.12705325e-01 1.07940752e+00 | -1.86593986e-01 7.12705325e-01 1.07940752e+00 21 -2.33192877e-01 -6.73160038e-02 6.86051029e-01 | -2.33192877e-01 -6.73160038e-02 6.86051029e-01 22 2.89497953e-01 9.17051785e-02 -7.35116913e-01 | 2.89497953e-01 9.17051785e-02 -7.35116913e-01 23 1.30288910e-01 -7.37094500e-01 -1.03034164e+00 | 1.30288910e-01 -7.37094500e-01 -1.03034164e+00 24 -1.86593986e-01 7.12705325e-01 1.07940752e+00 | -1.86593986e-01 7.12705325e-01 1.07940752e+00 25 -2.33192877e-01 -6.73160038e-02 6.86051029e-01 | -2.33192877e-01 -6.73160038e-02 6.86051029e-01 26 2.89497953e-01 9.17051785e-02 -7.35116913e-01 | 2.89497953e-01 9.17051785e-02 -7.35116913e-01 27 1.30288910e-01 -7.37094500e-01 -1.03034164e+00 | 1.30288910e-01 -7.37094500e-01 -1.03034164e+00 28 -1.86593986e-01 7.12705325e-01 1.07940752e+00 | -1.86593986e-01 7.12705325e-01 1.07940752e+00 29 -2.33192877e-01 -6.73160038e-02 6.86051029e-01 | -2.33192877e-01 -6.73160038e-02 6.86051029e-01 30 2.89497953e-01 9.17051785e-02 -7.35116913e-01 | 2.89497953e-01 9.17051785e-02 -7.35116913e-01 31 1.30288910e-01 -7.37094500e-01 -1.03034164e+00 | 1.30288910e-01 -7.37094500e-01 -1.03034164e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user07, PBC = TTF (Configuration in file "config-user07-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.7330212385748154 2^p V(r_1,...,r_N) = -3.7330212385748136 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.69515134e-01 -1.66766203e-01 5.56437172e-01 | 1.69515134e-01 -1.66766203e-01 5.56437172e-01 1 -2.52474862e-01 9.66517144e-03 4.73516602e-01 | -2.52474862e-01 9.66517144e-03 4.73516602e-01 2 -2.47587832e-01 -2.69973668e-01 -4.45309085e-01 | -2.47587832e-01 -2.69973668e-01 -4.45309085e-01 3 3.30547559e-01 4.27074700e-01 -5.84644689e-01 | 3.30547559e-01 4.27074700e-01 -5.84644689e-01 4 1.69515134e-01 -1.66766203e-01 5.56437172e-01 | 1.69515134e-01 -1.66766203e-01 5.56437172e-01 5 -2.52474862e-01 9.66517144e-03 4.73516602e-01 | -2.52474862e-01 9.66517144e-03 4.73516602e-01 6 -2.47587832e-01 -2.69973668e-01 -4.45309085e-01 | -2.47587832e-01 -2.69973668e-01 -4.45309085e-01 7 3.30547559e-01 4.27074700e-01 -5.84644689e-01 | 3.30547559e-01 4.27074700e-01 -5.84644689e-01 8 1.69515134e-01 -1.66766203e-01 5.56437172e-01 | 1.69515134e-01 -1.66766203e-01 5.56437172e-01 9 -2.52474862e-01 9.66517144e-03 4.73516602e-01 | -2.52474862e-01 9.66517144e-03 4.73516602e-01 10 -2.47587832e-01 -2.69973668e-01 -4.45309085e-01 | -2.47587832e-01 -2.69973668e-01 -4.45309085e-01 11 3.30547559e-01 4.27074700e-01 -5.84644689e-01 | 3.30547559e-01 4.27074700e-01 -5.84644689e-01 12 1.69515134e-01 -1.66766203e-01 5.56437172e-01 | 1.69515134e-01 -1.66766203e-01 5.56437172e-01 13 -2.52474862e-01 9.66517144e-03 4.73516602e-01 | -2.52474862e-01 9.66517144e-03 4.73516602e-01 14 -2.47587832e-01 -2.69973668e-01 -4.45309085e-01 | -2.47587832e-01 -2.69973668e-01 -4.45309085e-01 15 3.30547559e-01 4.27074700e-01 -5.84644689e-01 | 3.30547559e-01 4.27074700e-01 -5.84644689e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user07, PBC = TFT (Configuration in file "config-user07-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.7082831931834024 2^p V(r_1,...,r_N) = -3.7082831931833997 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.78995755e-01 4.20100762e-01 4.38299164e-01 | -4.78995755e-01 4.20100762e-01 4.38299164e-01 1 1.92508561e-01 -4.20836844e-01 2.20218970e-01 | 1.92508561e-01 -4.20836844e-01 2.20218970e-01 2 5.61725277e-01 4.91294059e-01 -4.08089252e-01 | 5.61725277e-01 4.91294059e-01 -4.08089252e-01 3 -2.75238083e-01 -4.90557977e-01 -2.50428882e-01 | -2.75238083e-01 -4.90557977e-01 -2.50428882e-01 4 -4.78995755e-01 4.20100762e-01 4.38299164e-01 | -4.78995755e-01 4.20100762e-01 4.38299164e-01 5 1.92508561e-01 -4.20836844e-01 2.20218970e-01 | 1.92508561e-01 -4.20836844e-01 2.20218970e-01 6 5.61725277e-01 4.91294059e-01 -4.08089252e-01 | 5.61725277e-01 4.91294059e-01 -4.08089252e-01 7 -2.75238083e-01 -4.90557977e-01 -2.50428882e-01 | -2.75238083e-01 -4.90557977e-01 -2.50428882e-01 8 -4.78995755e-01 4.20100762e-01 4.38299164e-01 | -4.78995755e-01 4.20100762e-01 4.38299164e-01 9 1.92508561e-01 -4.20836844e-01 2.20218970e-01 | 1.92508561e-01 -4.20836844e-01 2.20218970e-01 10 5.61725277e-01 4.91294059e-01 -4.08089252e-01 | 5.61725277e-01 4.91294059e-01 -4.08089252e-01 11 -2.75238083e-01 -4.90557977e-01 -2.50428882e-01 | -2.75238083e-01 -4.90557977e-01 -2.50428882e-01 12 -4.78995755e-01 4.20100762e-01 4.38299164e-01 | -4.78995755e-01 4.20100762e-01 4.38299164e-01 13 1.92508561e-01 -4.20836844e-01 2.20218970e-01 | 1.92508561e-01 -4.20836844e-01 2.20218970e-01 14 5.61725277e-01 4.91294059e-01 -4.08089252e-01 | 5.61725277e-01 4.91294059e-01 -4.08089252e-01 15 -2.75238083e-01 -4.90557977e-01 -2.50428882e-01 | -2.75238083e-01 -4.90557977e-01 -2.50428882e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user07, PBC = TFF (Configuration in file "config-user07-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.3732481758388002 2^p V(r_1,...,r_N) = -1.3732481758388002 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.98926295e-02 4.86814630e-01 4.72861253e-01 | 6.98926295e-02 4.86814630e-01 4.72861253e-01 1 1.57447764e-01 -3.57640034e-01 4.45463333e-01 | 1.57447764e-01 -3.57640034e-01 4.45463333e-01 2 -1.74726198e-01 3.58872345e-01 -4.13471095e-01 | -1.74726198e-01 3.58872345e-01 -4.13471095e-01 3 -5.26141962e-02 -4.88046941e-01 -5.04853491e-01 | -5.26141962e-02 -4.88046941e-01 -5.04853491e-01 4 6.98926295e-02 4.86814630e-01 4.72861253e-01 | 6.98926295e-02 4.86814630e-01 4.72861253e-01 5 1.57447764e-01 -3.57640034e-01 4.45463333e-01 | 1.57447764e-01 -3.57640034e-01 4.45463333e-01 6 -1.74726198e-01 3.58872345e-01 -4.13471095e-01 | -1.74726198e-01 3.58872345e-01 -4.13471095e-01 7 -5.26141962e-02 -4.88046941e-01 -5.04853491e-01 | -5.26141962e-02 -4.88046941e-01 -5.04853491e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user07, PBC = FTT (Configuration in file "config-user07-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.378828374166217 2^p V(r_1,...,r_N) = -4.378828374166218 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.79653409e-01 -1.75151383e-01 -1.04180818e-01 | 5.79653409e-01 -1.75151383e-01 -1.04180818e-01 1 -6.45582517e-01 3.65036798e-01 -2.99507470e-01 | -6.45582517e-01 3.65036798e-01 -2.99507470e-01 2 -7.01407796e-01 -4.65456410e-01 2.02211695e-01 | -7.01407796e-01 -4.65456410e-01 2.02211695e-01 3 7.67336904e-01 2.75570995e-01 2.01476592e-01 | 7.67336904e-01 2.75570995e-01 2.01476592e-01 4 5.79653409e-01 -1.75151383e-01 -1.04180818e-01 | 5.79653409e-01 -1.75151383e-01 -1.04180818e-01 5 -6.45582517e-01 3.65036798e-01 -2.99507470e-01 | -6.45582517e-01 3.65036798e-01 -2.99507470e-01 6 -7.01407796e-01 -4.65456410e-01 2.02211695e-01 | -7.01407796e-01 -4.65456410e-01 2.02211695e-01 7 7.67336904e-01 2.75570995e-01 2.01476592e-01 | 7.67336904e-01 2.75570995e-01 2.01476592e-01 8 5.79653409e-01 -1.75151383e-01 -1.04180818e-01 | 5.79653409e-01 -1.75151383e-01 -1.04180818e-01 9 -6.45582517e-01 3.65036798e-01 -2.99507470e-01 | -6.45582517e-01 3.65036798e-01 -2.99507470e-01 10 -7.01407796e-01 -4.65456410e-01 2.02211695e-01 | -7.01407796e-01 -4.65456410e-01 2.02211695e-01 11 7.67336904e-01 2.75570995e-01 2.01476592e-01 | 7.67336904e-01 2.75570995e-01 2.01476592e-01 12 5.79653409e-01 -1.75151383e-01 -1.04180818e-01 | 5.79653409e-01 -1.75151383e-01 -1.04180818e-01 13 -6.45582517e-01 3.65036798e-01 -2.99507470e-01 | -6.45582517e-01 3.65036798e-01 -2.99507470e-01 14 -7.01407796e-01 -4.65456410e-01 2.02211695e-01 | -7.01407796e-01 -4.65456410e-01 2.02211695e-01 15 7.67336904e-01 2.75570995e-01 2.01476592e-01 | 7.67336904e-01 2.75570995e-01 2.01476592e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user07, PBC = FTF (Configuration in file "config-user07-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.089751474763675 2^p V(r_1,...,r_N) = -1.089751474763675 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.19545028e-01 6.10647470e-02 3.14611555e-01 | 3.19545028e-01 6.10647470e-02 3.14611555e-01 1 -2.06919200e-01 1.32782438e-01 4.30411571e-01 | -2.06919200e-01 1.32782438e-01 4.30411571e-01 2 -3.33056611e-01 -7.02812418e-02 -4.12220572e-01 | -3.33056611e-01 -7.02812418e-02 -4.12220572e-01 3 2.20430784e-01 -1.23565943e-01 -3.32802555e-01 | 2.20430784e-01 -1.23565943e-01 -3.32802555e-01 4 3.19545028e-01 6.10647470e-02 3.14611555e-01 | 3.19545028e-01 6.10647470e-02 3.14611555e-01 5 -2.06919200e-01 1.32782438e-01 4.30411571e-01 | -2.06919200e-01 1.32782438e-01 4.30411571e-01 6 -3.33056611e-01 -7.02812418e-02 -4.12220572e-01 | -3.33056611e-01 -7.02812418e-02 -4.12220572e-01 7 2.20430784e-01 -1.23565943e-01 -3.32802555e-01 | 2.20430784e-01 -1.23565943e-01 -3.32802555e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user07, PBC = FFT (Configuration in file "config-user07-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.158514354838659 2^p V(r_1,...,r_N) = -1.1585143548386594 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.31257048e-01 5.23969898e-01 3.90693372e-01 | 3.31257048e-01 5.23969898e-01 3.90693372e-01 1 -2.24558760e-01 -3.03993342e-01 7.37610528e-02 | -2.24558760e-01 -3.03993342e-01 7.37610528e-02 2 -3.89599527e-01 2.88918715e-01 -1.49930308e-01 | -3.89599527e-01 2.88918715e-01 -1.49930308e-01 3 2.82901239e-01 -5.08895271e-01 -3.14524117e-01 | 2.82901239e-01 -5.08895271e-01 -3.14524117e-01 4 3.31257048e-01 5.23969898e-01 3.90693372e-01 | 3.31257048e-01 5.23969898e-01 3.90693372e-01 5 -2.24558760e-01 -3.03993342e-01 7.37610528e-02 | -2.24558760e-01 -3.03993342e-01 7.37610528e-02 6 -3.89599527e-01 2.88918715e-01 -1.49930308e-01 | -3.89599527e-01 2.88918715e-01 -1.49930308e-01 7 2.82901239e-01 -5.08895271e-01 -3.14524117e-01 | 2.82901239e-01 -5.08895271e-01 -3.14524117e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user08, PBC = TTT (Configuration in file "config-user08-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -13.8465280172152 2^p V(r_1,...,r_N) = -13.846528017215228 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.09576149e-01 1.60409871e+00 -7.24215139e-01 | -7.09576149e-01 1.60409871e+00 -7.24215139e-01 1 1.10803675e+00 -9.48939061e-01 -3.68735401e-01 | 1.10803675e+00 -9.48939061e-01 -3.68735401e-01 2 1.83098803e-01 3.56152588e-01 -1.60081299e-01 | 1.83098803e-01 3.56152588e-01 -1.60081299e-01 3 -5.81559400e-01 -1.01131224e+00 1.25303184e+00 | -5.81559400e-01 -1.01131224e+00 1.25303184e+00 4 -7.09576149e-01 1.60409871e+00 -7.24215139e-01 | -7.09576149e-01 1.60409871e+00 -7.24215139e-01 5 1.10803675e+00 -9.48939061e-01 -3.68735401e-01 | 1.10803675e+00 -9.48939061e-01 -3.68735401e-01 6 1.83098803e-01 3.56152588e-01 -1.60081299e-01 | 1.83098803e-01 3.56152588e-01 -1.60081299e-01 7 -5.81559400e-01 -1.01131224e+00 1.25303184e+00 | -5.81559400e-01 -1.01131224e+00 1.25303184e+00 8 -7.09576149e-01 1.60409871e+00 -7.24215139e-01 | -7.09576149e-01 1.60409871e+00 -7.24215139e-01 9 1.10803675e+00 -9.48939061e-01 -3.68735401e-01 | 1.10803675e+00 -9.48939061e-01 -3.68735401e-01 10 1.83098803e-01 3.56152588e-01 -1.60081299e-01 | 1.83098803e-01 3.56152588e-01 -1.60081299e-01 11 -5.81559400e-01 -1.01131224e+00 1.25303184e+00 | -5.81559400e-01 -1.01131224e+00 1.25303184e+00 12 -7.09576149e-01 1.60409871e+00 -7.24215139e-01 | -7.09576149e-01 1.60409871e+00 -7.24215139e-01 13 1.10803675e+00 -9.48939061e-01 -3.68735401e-01 | 1.10803675e+00 -9.48939061e-01 -3.68735401e-01 14 1.83098803e-01 3.56152588e-01 -1.60081299e-01 | 1.83098803e-01 3.56152588e-01 -1.60081299e-01 15 -5.81559400e-01 -1.01131224e+00 1.25303184e+00 | -5.81559400e-01 -1.01131224e+00 1.25303184e+00 16 -7.09576149e-01 1.60409871e+00 -7.24215139e-01 | -7.09576149e-01 1.60409871e+00 -7.24215139e-01 17 1.10803675e+00 -9.48939061e-01 -3.68735401e-01 | 1.10803675e+00 -9.48939061e-01 -3.68735401e-01 18 1.83098803e-01 3.56152588e-01 -1.60081299e-01 | 1.83098803e-01 3.56152588e-01 -1.60081299e-01 19 -5.81559400e-01 -1.01131224e+00 1.25303184e+00 | -5.81559400e-01 -1.01131224e+00 1.25303184e+00 20 -7.09576149e-01 1.60409871e+00 -7.24215139e-01 | -7.09576149e-01 1.60409871e+00 -7.24215139e-01 21 1.10803675e+00 -9.48939061e-01 -3.68735401e-01 | 1.10803675e+00 -9.48939061e-01 -3.68735401e-01 22 1.83098803e-01 3.56152588e-01 -1.60081299e-01 | 1.83098803e-01 3.56152588e-01 -1.60081299e-01 23 -5.81559400e-01 -1.01131224e+00 1.25303184e+00 | -5.81559400e-01 -1.01131224e+00 1.25303184e+00 24 -7.09576149e-01 1.60409871e+00 -7.24215139e-01 | -7.09576149e-01 1.60409871e+00 -7.24215139e-01 25 1.10803675e+00 -9.48939061e-01 -3.68735401e-01 | 1.10803675e+00 -9.48939061e-01 -3.68735401e-01 26 1.83098803e-01 3.56152588e-01 -1.60081299e-01 | 1.83098803e-01 3.56152588e-01 -1.60081299e-01 27 -5.81559400e-01 -1.01131224e+00 1.25303184e+00 | -5.81559400e-01 -1.01131224e+00 1.25303184e+00 28 -7.09576149e-01 1.60409871e+00 -7.24215139e-01 | -7.09576149e-01 1.60409871e+00 -7.24215139e-01 29 1.10803675e+00 -9.48939061e-01 -3.68735401e-01 | 1.10803675e+00 -9.48939061e-01 -3.68735401e-01 30 1.83098803e-01 3.56152588e-01 -1.60081299e-01 | 1.83098803e-01 3.56152588e-01 -1.60081299e-01 31 -5.81559400e-01 -1.01131224e+00 1.25303184e+00 | -5.81559400e-01 -1.01131224e+00 1.25303184e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user08, PBC = TTF (Configuration in file "config-user08-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.8015480257909218 2^p V(r_1,...,r_N) = -3.8015480257909218 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.53169482e-01 4.65528204e-01 5.94283284e-01 | 1.53169482e-01 4.65528204e-01 5.94283284e-01 1 -3.56052097e-01 -2.94533792e-01 4.49554867e-01 | -3.56052097e-01 -2.94533792e-01 4.49554867e-01 2 2.66222475e-01 7.92882354e-02 -4.32745417e-01 | 2.66222475e-01 7.92882354e-02 -4.32745417e-01 3 -6.33398594e-02 -2.50282647e-01 -6.11092734e-01 | -6.33398594e-02 -2.50282647e-01 -6.11092734e-01 4 1.53169482e-01 4.65528204e-01 5.94283284e-01 | 1.53169482e-01 4.65528204e-01 5.94283284e-01 5 -3.56052097e-01 -2.94533792e-01 4.49554867e-01 | -3.56052097e-01 -2.94533792e-01 4.49554867e-01 6 2.66222475e-01 7.92882354e-02 -4.32745417e-01 | 2.66222475e-01 7.92882354e-02 -4.32745417e-01 7 -6.33398594e-02 -2.50282647e-01 -6.11092734e-01 | -6.33398594e-02 -2.50282647e-01 -6.11092734e-01 8 1.53169482e-01 4.65528204e-01 5.94283284e-01 | 1.53169482e-01 4.65528204e-01 5.94283284e-01 9 -3.56052097e-01 -2.94533792e-01 4.49554867e-01 | -3.56052097e-01 -2.94533792e-01 4.49554867e-01 10 2.66222475e-01 7.92882354e-02 -4.32745417e-01 | 2.66222475e-01 7.92882354e-02 -4.32745417e-01 11 -6.33398594e-02 -2.50282647e-01 -6.11092734e-01 | -6.33398594e-02 -2.50282647e-01 -6.11092734e-01 12 1.53169482e-01 4.65528204e-01 5.94283284e-01 | 1.53169482e-01 4.65528204e-01 5.94283284e-01 13 -3.56052097e-01 -2.94533792e-01 4.49554867e-01 | -3.56052097e-01 -2.94533792e-01 4.49554867e-01 14 2.66222475e-01 7.92882354e-02 -4.32745417e-01 | 2.66222475e-01 7.92882354e-02 -4.32745417e-01 15 -6.33398594e-02 -2.50282647e-01 -6.11092734e-01 | -6.33398594e-02 -2.50282647e-01 -6.11092734e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user08, PBC = TFT (Configuration in file "config-user08-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.028538506352555 2^p V(r_1,...,r_N) = -4.028538506352556 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.85172099e-01 4.29579290e-01 5.97756487e-01 | 7.85172099e-01 4.29579290e-01 5.97756487e-01 1 8.72766581e-02 -4.24645934e-01 -1.48746755e-01 | 8.72766581e-02 -4.24645934e-01 -1.48746755e-01 2 -6.35324684e-01 3.47825941e-01 -6.87582432e-01 | -6.35324684e-01 3.47825941e-01 -6.87582432e-01 3 -2.37124073e-01 -3.52759297e-01 2.38572699e-01 | -2.37124073e-01 -3.52759297e-01 2.38572699e-01 4 7.85172099e-01 4.29579290e-01 5.97756487e-01 | 7.85172099e-01 4.29579290e-01 5.97756487e-01 5 8.72766581e-02 -4.24645934e-01 -1.48746755e-01 | 8.72766581e-02 -4.24645934e-01 -1.48746755e-01 6 -6.35324684e-01 3.47825941e-01 -6.87582432e-01 | -6.35324684e-01 3.47825941e-01 -6.87582432e-01 7 -2.37124073e-01 -3.52759297e-01 2.38572699e-01 | -2.37124073e-01 -3.52759297e-01 2.38572699e-01 8 7.85172099e-01 4.29579290e-01 5.97756487e-01 | 7.85172099e-01 4.29579290e-01 5.97756487e-01 9 8.72766581e-02 -4.24645934e-01 -1.48746755e-01 | 8.72766581e-02 -4.24645934e-01 -1.48746755e-01 10 -6.35324684e-01 3.47825941e-01 -6.87582432e-01 | -6.35324684e-01 3.47825941e-01 -6.87582432e-01 11 -2.37124073e-01 -3.52759297e-01 2.38572699e-01 | -2.37124073e-01 -3.52759297e-01 2.38572699e-01 12 7.85172099e-01 4.29579290e-01 5.97756487e-01 | 7.85172099e-01 4.29579290e-01 5.97756487e-01 13 8.72766581e-02 -4.24645934e-01 -1.48746755e-01 | 8.72766581e-02 -4.24645934e-01 -1.48746755e-01 14 -6.35324684e-01 3.47825941e-01 -6.87582432e-01 | -6.35324684e-01 3.47825941e-01 -6.87582432e-01 15 -2.37124073e-01 -3.52759297e-01 2.38572699e-01 | -2.37124073e-01 -3.52759297e-01 2.38572699e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user08, PBC = TFF (Configuration in file "config-user08-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.6211859701315037 2^p V(r_1,...,r_N) = -1.6211859701315046 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.03186391e-01 6.85743613e-01 6.41663372e-01 | -4.03186391e-01 6.85743613e-01 6.41663372e-01 1 3.38124689e-01 -6.54247459e-01 3.74841617e-01 | 3.38124689e-01 -6.54247459e-01 3.74841617e-01 2 1.98387223e-01 4.80760947e-01 -4.79508693e-01 | 1.98387223e-01 4.80760947e-01 -4.79508693e-01 3 -1.33325520e-01 -5.12257101e-01 -5.36996296e-01 | -1.33325520e-01 -5.12257101e-01 -5.36996296e-01 4 -4.03186391e-01 6.85743613e-01 6.41663372e-01 | -4.03186391e-01 6.85743613e-01 6.41663372e-01 5 3.38124689e-01 -6.54247459e-01 3.74841617e-01 | 3.38124689e-01 -6.54247459e-01 3.74841617e-01 6 1.98387223e-01 4.80760947e-01 -4.79508693e-01 | 1.98387223e-01 4.80760947e-01 -4.79508693e-01 7 -1.33325520e-01 -5.12257101e-01 -5.36996296e-01 | -1.33325520e-01 -5.12257101e-01 -5.36996296e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user08, PBC = FTT (Configuration in file "config-user08-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.844688573006179 2^p V(r_1,...,r_N) = -4.84468857300618 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.08521411e-01 4.12197726e-01 3.69921550e-01 | 8.08521411e-01 4.12197726e-01 3.69921550e-01 1 -8.46204689e-01 -8.08668346e-01 9.49921852e-01 | -8.46204689e-01 -8.08668346e-01 9.49921852e-01 2 -5.74811518e-01 6.69041715e-01 -7.67376889e-01 | -5.74811518e-01 6.69041715e-01 -7.67376889e-01 3 6.12494796e-01 -2.72571096e-01 -5.52466513e-01 | 6.12494796e-01 -2.72571096e-01 -5.52466513e-01 4 8.08521411e-01 4.12197726e-01 3.69921550e-01 | 8.08521411e-01 4.12197726e-01 3.69921550e-01 5 -8.46204689e-01 -8.08668346e-01 9.49921852e-01 | -8.46204689e-01 -8.08668346e-01 9.49921852e-01 6 -5.74811518e-01 6.69041715e-01 -7.67376889e-01 | -5.74811518e-01 6.69041715e-01 -7.67376889e-01 7 6.12494796e-01 -2.72571096e-01 -5.52466513e-01 | 6.12494796e-01 -2.72571096e-01 -5.52466513e-01 8 8.08521411e-01 4.12197726e-01 3.69921550e-01 | 8.08521411e-01 4.12197726e-01 3.69921550e-01 9 -8.46204689e-01 -8.08668346e-01 9.49921852e-01 | -8.46204689e-01 -8.08668346e-01 9.49921852e-01 10 -5.74811518e-01 6.69041715e-01 -7.67376889e-01 | -5.74811518e-01 6.69041715e-01 -7.67376889e-01 11 6.12494796e-01 -2.72571096e-01 -5.52466513e-01 | 6.12494796e-01 -2.72571096e-01 -5.52466513e-01 12 8.08521411e-01 4.12197726e-01 3.69921550e-01 | 8.08521411e-01 4.12197726e-01 3.69921550e-01 13 -8.46204689e-01 -8.08668346e-01 9.49921852e-01 | -8.46204689e-01 -8.08668346e-01 9.49921852e-01 14 -5.74811518e-01 6.69041715e-01 -7.67376889e-01 | -5.74811518e-01 6.69041715e-01 -7.67376889e-01 15 6.12494796e-01 -2.72571096e-01 -5.52466513e-01 | 6.12494796e-01 -2.72571096e-01 -5.52466513e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user08, PBC = FTF (Configuration in file "config-user08-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.8435438934991524 2^p V(r_1,...,r_N) = -1.8435438934991524 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.33538166e-01 -4.56212399e-01 5.15332282e-01 | 5.33538166e-01 -4.56212399e-01 5.15332282e-01 1 -9.80073916e-01 3.41884337e-01 8.76123318e-01 | -9.80073916e-01 3.41884337e-01 8.76123318e-01 2 -3.91353803e-01 -1.54594147e-01 -3.52818920e-01 | -3.91353803e-01 -1.54594147e-01 -3.52818920e-01 3 8.37889554e-01 2.68922209e-01 -1.03863668e+00 | 8.37889554e-01 2.68922209e-01 -1.03863668e+00 4 5.33538166e-01 -4.56212399e-01 5.15332282e-01 | 5.33538166e-01 -4.56212399e-01 5.15332282e-01 5 -9.80073916e-01 3.41884337e-01 8.76123318e-01 | -9.80073916e-01 3.41884337e-01 8.76123318e-01 6 -3.91353803e-01 -1.54594147e-01 -3.52818920e-01 | -3.91353803e-01 -1.54594147e-01 -3.52818920e-01 7 8.37889554e-01 2.68922209e-01 -1.03863668e+00 | 8.37889554e-01 2.68922209e-01 -1.03863668e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user08, PBC = FFT (Configuration in file "config-user08-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.57630733949236 2^p V(r_1,...,r_N) = -1.5763073394923603 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.45000148e-01 8.28164870e-01 -6.66500606e-01 | 3.45000148e-01 8.28164870e-01 -6.66500606e-01 1 -3.54693533e-01 -3.82921234e-01 1.27996073e-01 | -3.54693533e-01 -3.82921234e-01 1.27996073e-01 2 -4.22249521e-01 3.68935519e-01 2.08507201e-02 | -4.22249521e-01 3.68935519e-01 2.08507201e-02 3 4.31942905e-01 -8.14179156e-01 5.17653812e-01 | 4.31942905e-01 -8.14179156e-01 5.17653812e-01 4 3.45000148e-01 8.28164870e-01 -6.66500606e-01 | 3.45000148e-01 8.28164870e-01 -6.66500606e-01 5 -3.54693533e-01 -3.82921234e-01 1.27996073e-01 | -3.54693533e-01 -3.82921234e-01 1.27996073e-01 6 -4.22249521e-01 3.68935519e-01 2.08507201e-02 | -4.22249521e-01 3.68935519e-01 2.08507201e-02 7 4.31942905e-01 -8.14179156e-01 5.17653812e-01 | 4.31942905e-01 -8.14179156e-01 5.17653812e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user09, PBC = TTT (Configuration in file "config-user09-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -11.328857041779354 2^p V(r_1,...,r_N) = -11.328857041779372 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.74300854e-01 4.02634085e-01 -4.28537531e-01 | 7.74300854e-01 4.02634085e-01 -4.28537531e-01 1 -2.91527603e-01 -4.19754045e-01 2.11736425e-01 | -2.91527603e-01 -4.19754045e-01 2.11736425e-01 2 -5.39883731e-01 3.11528031e-01 4.15508446e-01 | -5.39883731e-01 3.11528031e-01 4.15508446e-01 3 5.71104799e-02 -2.94408071e-01 -1.98707340e-01 | 5.71104799e-02 -2.94408071e-01 -1.98707340e-01 4 7.74300854e-01 4.02634085e-01 -4.28537531e-01 | 7.74300854e-01 4.02634085e-01 -4.28537531e-01 5 -2.91527603e-01 -4.19754045e-01 2.11736425e-01 | -2.91527603e-01 -4.19754045e-01 2.11736425e-01 6 -5.39883731e-01 3.11528031e-01 4.15508446e-01 | -5.39883731e-01 3.11528031e-01 4.15508446e-01 7 5.71104799e-02 -2.94408071e-01 -1.98707340e-01 | 5.71104799e-02 -2.94408071e-01 -1.98707340e-01 8 7.74300854e-01 4.02634085e-01 -4.28537531e-01 | 7.74300854e-01 4.02634085e-01 -4.28537531e-01 9 -2.91527603e-01 -4.19754045e-01 2.11736425e-01 | -2.91527603e-01 -4.19754045e-01 2.11736425e-01 10 -5.39883731e-01 3.11528031e-01 4.15508446e-01 | -5.39883731e-01 3.11528031e-01 4.15508446e-01 11 5.71104799e-02 -2.94408071e-01 -1.98707340e-01 | 5.71104799e-02 -2.94408071e-01 -1.98707340e-01 12 7.74300854e-01 4.02634085e-01 -4.28537531e-01 | 7.74300854e-01 4.02634085e-01 -4.28537531e-01 13 -2.91527603e-01 -4.19754045e-01 2.11736425e-01 | -2.91527603e-01 -4.19754045e-01 2.11736425e-01 14 -5.39883731e-01 3.11528031e-01 4.15508446e-01 | -5.39883731e-01 3.11528031e-01 4.15508446e-01 15 5.71104799e-02 -2.94408071e-01 -1.98707340e-01 | 5.71104799e-02 -2.94408071e-01 -1.98707340e-01 16 7.74300854e-01 4.02634085e-01 -4.28537531e-01 | 7.74300854e-01 4.02634085e-01 -4.28537531e-01 17 -2.91527603e-01 -4.19754045e-01 2.11736425e-01 | -2.91527603e-01 -4.19754045e-01 2.11736425e-01 18 -5.39883731e-01 3.11528031e-01 4.15508446e-01 | -5.39883731e-01 3.11528031e-01 4.15508446e-01 19 5.71104799e-02 -2.94408071e-01 -1.98707340e-01 | 5.71104799e-02 -2.94408071e-01 -1.98707340e-01 20 7.74300854e-01 4.02634085e-01 -4.28537531e-01 | 7.74300854e-01 4.02634085e-01 -4.28537531e-01 21 -2.91527603e-01 -4.19754045e-01 2.11736425e-01 | -2.91527603e-01 -4.19754045e-01 2.11736425e-01 22 -5.39883731e-01 3.11528031e-01 4.15508446e-01 | -5.39883731e-01 3.11528031e-01 4.15508446e-01 23 5.71104799e-02 -2.94408071e-01 -1.98707340e-01 | 5.71104799e-02 -2.94408071e-01 -1.98707340e-01 24 7.74300854e-01 4.02634085e-01 -4.28537531e-01 | 7.74300854e-01 4.02634085e-01 -4.28537531e-01 25 -2.91527603e-01 -4.19754045e-01 2.11736425e-01 | -2.91527603e-01 -4.19754045e-01 2.11736425e-01 26 -5.39883731e-01 3.11528031e-01 4.15508446e-01 | -5.39883731e-01 3.11528031e-01 4.15508446e-01 27 5.71104799e-02 -2.94408071e-01 -1.98707340e-01 | 5.71104799e-02 -2.94408071e-01 -1.98707340e-01 28 7.74300854e-01 4.02634085e-01 -4.28537531e-01 | 7.74300854e-01 4.02634085e-01 -4.28537531e-01 29 -2.91527603e-01 -4.19754045e-01 2.11736425e-01 | -2.91527603e-01 -4.19754045e-01 2.11736425e-01 30 -5.39883731e-01 3.11528031e-01 4.15508446e-01 | -5.39883731e-01 3.11528031e-01 4.15508446e-01 31 5.71104799e-02 -2.94408071e-01 -1.98707340e-01 | 5.71104799e-02 -2.94408071e-01 -1.98707340e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user09, PBC = TTF (Configuration in file "config-user09-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.9239063438313773 2^p V(r_1,...,r_N) = -3.923906343831377 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.51448490e-01 3.15388704e-01 7.11665147e-01 | -1.51448490e-01 3.15388704e-01 7.11665147e-01 1 6.20815049e-02 -1.23197578e-01 4.75822887e-01 | 6.20815049e-02 -1.23197578e-01 4.75822887e-01 2 4.69921277e-03 1.77381473e-01 -5.15515058e-01 | 4.69921277e-03 1.77381473e-01 -5.15515058e-01 3 8.46677720e-02 -3.69572599e-01 -6.71972976e-01 | 8.46677720e-02 -3.69572599e-01 -6.71972976e-01 4 -1.51448490e-01 3.15388704e-01 7.11665147e-01 | -1.51448490e-01 3.15388704e-01 7.11665147e-01 5 6.20815049e-02 -1.23197578e-01 4.75822887e-01 | 6.20815049e-02 -1.23197578e-01 4.75822887e-01 6 4.69921277e-03 1.77381473e-01 -5.15515058e-01 | 4.69921277e-03 1.77381473e-01 -5.15515058e-01 7 8.46677720e-02 -3.69572599e-01 -6.71972976e-01 | 8.46677720e-02 -3.69572599e-01 -6.71972976e-01 8 -1.51448490e-01 3.15388704e-01 7.11665147e-01 | -1.51448490e-01 3.15388704e-01 7.11665147e-01 9 6.20815049e-02 -1.23197578e-01 4.75822887e-01 | 6.20815049e-02 -1.23197578e-01 4.75822887e-01 10 4.69921277e-03 1.77381473e-01 -5.15515058e-01 | 4.69921277e-03 1.77381473e-01 -5.15515058e-01 11 8.46677720e-02 -3.69572599e-01 -6.71972976e-01 | 8.46677720e-02 -3.69572599e-01 -6.71972976e-01 12 -1.51448490e-01 3.15388704e-01 7.11665147e-01 | -1.51448490e-01 3.15388704e-01 7.11665147e-01 13 6.20815049e-02 -1.23197578e-01 4.75822887e-01 | 6.20815049e-02 -1.23197578e-01 4.75822887e-01 14 4.69921277e-03 1.77381473e-01 -5.15515058e-01 | 4.69921277e-03 1.77381473e-01 -5.15515058e-01 15 8.46677720e-02 -3.69572599e-01 -6.71972976e-01 | 8.46677720e-02 -3.69572599e-01 -6.71972976e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user09, PBC = TFT (Configuration in file "config-user09-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.8360275436350366 2^p V(r_1,...,r_N) = -3.836027543635033 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.98985338e-02 5.47499164e-01 3.56130939e-01 | 6.98985338e-02 5.47499164e-01 3.56130939e-01 1 -1.69995976e-01 -4.60185356e-01 1.45834748e-01 | -1.69995976e-01 -4.60185356e-01 1.45834748e-01 2 -2.16710394e-01 5.78302940e-01 -2.32793909e-01 | -2.16710394e-01 5.78302940e-01 -2.32793909e-01 3 3.16807837e-01 -6.65616747e-01 -2.69171778e-01 | 3.16807837e-01 -6.65616747e-01 -2.69171778e-01 4 6.98985338e-02 5.47499164e-01 3.56130939e-01 | 6.98985338e-02 5.47499164e-01 3.56130939e-01 5 -1.69995976e-01 -4.60185356e-01 1.45834748e-01 | -1.69995976e-01 -4.60185356e-01 1.45834748e-01 6 -2.16710394e-01 5.78302940e-01 -2.32793909e-01 | -2.16710394e-01 5.78302940e-01 -2.32793909e-01 7 3.16807837e-01 -6.65616747e-01 -2.69171778e-01 | 3.16807837e-01 -6.65616747e-01 -2.69171778e-01 8 6.98985338e-02 5.47499164e-01 3.56130939e-01 | 6.98985338e-02 5.47499164e-01 3.56130939e-01 9 -1.69995976e-01 -4.60185356e-01 1.45834748e-01 | -1.69995976e-01 -4.60185356e-01 1.45834748e-01 10 -2.16710394e-01 5.78302940e-01 -2.32793909e-01 | -2.16710394e-01 5.78302940e-01 -2.32793909e-01 11 3.16807837e-01 -6.65616747e-01 -2.69171778e-01 | 3.16807837e-01 -6.65616747e-01 -2.69171778e-01 12 6.98985338e-02 5.47499164e-01 3.56130939e-01 | 6.98985338e-02 5.47499164e-01 3.56130939e-01 13 -1.69995976e-01 -4.60185356e-01 1.45834748e-01 | -1.69995976e-01 -4.60185356e-01 1.45834748e-01 14 -2.16710394e-01 5.78302940e-01 -2.32793909e-01 | -2.16710394e-01 5.78302940e-01 -2.32793909e-01 15 3.16807837e-01 -6.65616747e-01 -2.69171778e-01 | 3.16807837e-01 -6.65616747e-01 -2.69171778e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user09, PBC = TFF (Configuration in file "config-user09-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.7132063159989672 2^p V(r_1,...,r_N) = -1.7132063159989666 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.89292205e-01 6.05904678e-01 6.71191515e-01 | 1.89292205e-01 6.05904678e-01 6.71191515e-01 1 -3.01224891e-01 -4.01020652e-01 4.29432630e-01 | -3.01224891e-01 -4.01020652e-01 4.29432630e-01 2 -5.97178190e-01 7.08511822e-01 -4.19510939e-01 | -5.97178190e-01 7.08511822e-01 -4.19510939e-01 3 7.09110876e-01 -9.13395848e-01 -6.81113205e-01 | 7.09110876e-01 -9.13395848e-01 -6.81113205e-01 4 1.89292205e-01 6.05904678e-01 6.71191515e-01 | 1.89292205e-01 6.05904678e-01 6.71191515e-01 5 -3.01224891e-01 -4.01020652e-01 4.29432630e-01 | -3.01224891e-01 -4.01020652e-01 4.29432630e-01 6 -5.97178190e-01 7.08511822e-01 -4.19510939e-01 | -5.97178190e-01 7.08511822e-01 -4.19510939e-01 7 7.09110876e-01 -9.13395848e-01 -6.81113205e-01 | 7.09110876e-01 -9.13395848e-01 -6.81113205e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user09, PBC = FTT (Configuration in file "config-user09-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.081520697093206 2^p V(r_1,...,r_N) = -5.0815206970932 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.36368890e-01 1.97171438e-01 6.26374675e-01 | 8.36368890e-01 1.97171438e-01 6.26374675e-01 1 -7.15424139e-01 1.74786227e-01 3.09462932e-01 | -7.15424139e-01 1.74786227e-01 3.09462932e-01 2 -8.63899994e-01 1.25701527e-01 -3.73044842e-01 | -8.63899994e-01 1.25701527e-01 -3.73044842e-01 3 7.42955243e-01 -4.97659193e-01 -5.62792765e-01 | 7.42955243e-01 -4.97659193e-01 -5.62792765e-01 4 8.36368890e-01 1.97171438e-01 6.26374675e-01 | 8.36368890e-01 1.97171438e-01 6.26374675e-01 5 -7.15424139e-01 1.74786227e-01 3.09462932e-01 | -7.15424139e-01 1.74786227e-01 3.09462932e-01 6 -8.63899994e-01 1.25701527e-01 -3.73044842e-01 | -8.63899994e-01 1.25701527e-01 -3.73044842e-01 7 7.42955243e-01 -4.97659193e-01 -5.62792765e-01 | 7.42955243e-01 -4.97659193e-01 -5.62792765e-01 8 8.36368890e-01 1.97171438e-01 6.26374675e-01 | 8.36368890e-01 1.97171438e-01 6.26374675e-01 9 -7.15424139e-01 1.74786227e-01 3.09462932e-01 | -7.15424139e-01 1.74786227e-01 3.09462932e-01 10 -8.63899994e-01 1.25701527e-01 -3.73044842e-01 | -8.63899994e-01 1.25701527e-01 -3.73044842e-01 11 7.42955243e-01 -4.97659193e-01 -5.62792765e-01 | 7.42955243e-01 -4.97659193e-01 -5.62792765e-01 12 8.36368890e-01 1.97171438e-01 6.26374675e-01 | 8.36368890e-01 1.97171438e-01 6.26374675e-01 13 -7.15424139e-01 1.74786227e-01 3.09462932e-01 | -7.15424139e-01 1.74786227e-01 3.09462932e-01 14 -8.63899994e-01 1.25701527e-01 -3.73044842e-01 | -8.63899994e-01 1.25701527e-01 -3.73044842e-01 15 7.42955243e-01 -4.97659193e-01 -5.62792765e-01 | 7.42955243e-01 -4.97659193e-01 -5.62792765e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user09, PBC = FTF (Configuration in file "config-user09-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.7111867966066243 2^p V(r_1,...,r_N) = -1.7111867966066248 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.21698618e-01 -8.82976463e-02 6.46093734e-01 | 6.21698618e-01 -8.82976463e-02 6.46093734e-01 1 -4.70967707e-01 1.51217232e-01 4.95735035e-01 | -4.70967707e-01 1.51217232e-01 4.95735035e-01 2 -7.20612521e-01 -2.33689684e-01 -6.63496403e-01 | -7.20612521e-01 -2.33689684e-01 -6.63496403e-01 3 5.69881610e-01 1.70770098e-01 -4.78332366e-01 | 5.69881610e-01 1.70770098e-01 -4.78332366e-01 4 6.21698618e-01 -8.82976463e-02 6.46093734e-01 | 6.21698618e-01 -8.82976463e-02 6.46093734e-01 5 -4.70967707e-01 1.51217232e-01 4.95735035e-01 | -4.70967707e-01 1.51217232e-01 4.95735035e-01 6 -7.20612521e-01 -2.33689684e-01 -6.63496403e-01 | -7.20612521e-01 -2.33689684e-01 -6.63496403e-01 7 5.69881610e-01 1.70770098e-01 -4.78332366e-01 | 5.69881610e-01 1.70770098e-01 -4.78332366e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user09, PBC = FFT (Configuration in file "config-user09-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.459892116904717 2^p V(r_1,...,r_N) = -1.4598921169047172 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.51878816e-01 5.62539770e-01 2.95443827e-01 | 6.51878816e-01 5.62539770e-01 2.95443827e-01 1 -5.21211340e-01 -5.15929931e-01 1.86300751e-01 | -5.21211340e-01 -5.15929931e-01 1.86300751e-01 2 -4.22379301e-01 4.40893365e-01 -2.45083856e-01 | -4.22379301e-01 4.40893365e-01 -2.45083856e-01 3 2.91711825e-01 -4.87503204e-01 -2.36660722e-01 | 2.91711825e-01 -4.87503204e-01 -2.36660722e-01 4 6.51878816e-01 5.62539770e-01 2.95443827e-01 | 6.51878816e-01 5.62539770e-01 2.95443827e-01 5 -5.21211340e-01 -5.15929931e-01 1.86300751e-01 | -5.21211340e-01 -5.15929931e-01 1.86300751e-01 6 -4.22379301e-01 4.40893365e-01 -2.45083856e-01 | -4.22379301e-01 4.40893365e-01 -2.45083856e-01 7 2.91711825e-01 -4.87503204e-01 -2.36660722e-01 | 2.91711825e-01 -4.87503204e-01 -2.36660722e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user10, PBC = TTT (Configuration in file "config-user10-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.422136861954396 2^p V(r_1,...,r_N) = -10.4221368619544 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.50682727e-01 -4.24674361e-02 1.44344772e-01 | -1.50682727e-01 -4.24674361e-02 1.44344772e-01 1 1.27997703e-01 -4.56233524e-02 5.00790044e-01 | 1.27997703e-01 -4.56233524e-02 5.00790044e-01 2 3.44165171e-01 3.45067130e-01 -3.35876885e-01 | 3.44165171e-01 3.45067130e-01 -3.35876885e-01 3 -3.21480148e-01 -2.56976342e-01 -3.09257931e-01 | -3.21480148e-01 -2.56976342e-01 -3.09257931e-01 4 -1.50682727e-01 -4.24674361e-02 1.44344772e-01 | -1.50682727e-01 -4.24674361e-02 1.44344772e-01 5 1.27997703e-01 -4.56233524e-02 5.00790044e-01 | 1.27997703e-01 -4.56233524e-02 5.00790044e-01 6 3.44165171e-01 3.45067130e-01 -3.35876885e-01 | 3.44165171e-01 3.45067130e-01 -3.35876885e-01 7 -3.21480148e-01 -2.56976342e-01 -3.09257931e-01 | -3.21480148e-01 -2.56976342e-01 -3.09257931e-01 8 -1.50682727e-01 -4.24674361e-02 1.44344772e-01 | -1.50682727e-01 -4.24674361e-02 1.44344772e-01 9 1.27997703e-01 -4.56233524e-02 5.00790044e-01 | 1.27997703e-01 -4.56233524e-02 5.00790044e-01 10 3.44165171e-01 3.45067130e-01 -3.35876885e-01 | 3.44165171e-01 3.45067130e-01 -3.35876885e-01 11 -3.21480148e-01 -2.56976342e-01 -3.09257931e-01 | -3.21480148e-01 -2.56976342e-01 -3.09257931e-01 12 -1.50682727e-01 -4.24674361e-02 1.44344772e-01 | -1.50682727e-01 -4.24674361e-02 1.44344772e-01 13 1.27997703e-01 -4.56233524e-02 5.00790044e-01 | 1.27997703e-01 -4.56233524e-02 5.00790044e-01 14 3.44165171e-01 3.45067130e-01 -3.35876885e-01 | 3.44165171e-01 3.45067130e-01 -3.35876885e-01 15 -3.21480148e-01 -2.56976342e-01 -3.09257931e-01 | -3.21480148e-01 -2.56976342e-01 -3.09257931e-01 16 -1.50682727e-01 -4.24674361e-02 1.44344772e-01 | -1.50682727e-01 -4.24674361e-02 1.44344772e-01 17 1.27997703e-01 -4.56233524e-02 5.00790044e-01 | 1.27997703e-01 -4.56233524e-02 5.00790044e-01 18 3.44165171e-01 3.45067130e-01 -3.35876885e-01 | 3.44165171e-01 3.45067130e-01 -3.35876885e-01 19 -3.21480148e-01 -2.56976342e-01 -3.09257931e-01 | -3.21480148e-01 -2.56976342e-01 -3.09257931e-01 20 -1.50682727e-01 -4.24674361e-02 1.44344772e-01 | -1.50682727e-01 -4.24674361e-02 1.44344772e-01 21 1.27997703e-01 -4.56233524e-02 5.00790044e-01 | 1.27997703e-01 -4.56233524e-02 5.00790044e-01 22 3.44165171e-01 3.45067130e-01 -3.35876885e-01 | 3.44165171e-01 3.45067130e-01 -3.35876885e-01 23 -3.21480148e-01 -2.56976342e-01 -3.09257931e-01 | -3.21480148e-01 -2.56976342e-01 -3.09257931e-01 24 -1.50682727e-01 -4.24674361e-02 1.44344772e-01 | -1.50682727e-01 -4.24674361e-02 1.44344772e-01 25 1.27997703e-01 -4.56233524e-02 5.00790044e-01 | 1.27997703e-01 -4.56233524e-02 5.00790044e-01 26 3.44165171e-01 3.45067130e-01 -3.35876885e-01 | 3.44165171e-01 3.45067130e-01 -3.35876885e-01 27 -3.21480148e-01 -2.56976342e-01 -3.09257931e-01 | -3.21480148e-01 -2.56976342e-01 -3.09257931e-01 28 -1.50682727e-01 -4.24674361e-02 1.44344772e-01 | -1.50682727e-01 -4.24674361e-02 1.44344772e-01 29 1.27997703e-01 -4.56233524e-02 5.00790044e-01 | 1.27997703e-01 -4.56233524e-02 5.00790044e-01 30 3.44165171e-01 3.45067130e-01 -3.35876885e-01 | 3.44165171e-01 3.45067130e-01 -3.35876885e-01 31 -3.21480148e-01 -2.56976342e-01 -3.09257931e-01 | -3.21480148e-01 -2.56976342e-01 -3.09257931e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user10, PBC = TTF (Configuration in file "config-user10-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.513418094322457 2^p V(r_1,...,r_N) = -4.51341809432246 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.93528354e-02 -2.53888998e-01 6.15224978e-01 | -5.93528354e-02 -2.53888998e-01 6.15224978e-01 1 3.24638741e-02 4.20964063e-01 7.10435635e-01 | 3.24638741e-02 4.20964063e-01 7.10435635e-01 2 -2.52839323e-01 -5.46244585e-01 -7.58349746e-01 | -2.52839323e-01 -5.46244585e-01 -7.58349746e-01 3 2.79728285e-01 3.79169520e-01 -5.67310866e-01 | 2.79728285e-01 3.79169520e-01 -5.67310866e-01 4 -5.93528354e-02 -2.53888998e-01 6.15224978e-01 | -5.93528354e-02 -2.53888998e-01 6.15224978e-01 5 3.24638741e-02 4.20964063e-01 7.10435635e-01 | 3.24638741e-02 4.20964063e-01 7.10435635e-01 6 -2.52839323e-01 -5.46244585e-01 -7.58349746e-01 | -2.52839323e-01 -5.46244585e-01 -7.58349746e-01 7 2.79728285e-01 3.79169520e-01 -5.67310866e-01 | 2.79728285e-01 3.79169520e-01 -5.67310866e-01 8 -5.93528354e-02 -2.53888998e-01 6.15224978e-01 | -5.93528354e-02 -2.53888998e-01 6.15224978e-01 9 3.24638741e-02 4.20964063e-01 7.10435635e-01 | 3.24638741e-02 4.20964063e-01 7.10435635e-01 10 -2.52839323e-01 -5.46244585e-01 -7.58349746e-01 | -2.52839323e-01 -5.46244585e-01 -7.58349746e-01 11 2.79728285e-01 3.79169520e-01 -5.67310866e-01 | 2.79728285e-01 3.79169520e-01 -5.67310866e-01 12 -5.93528354e-02 -2.53888998e-01 6.15224978e-01 | -5.93528354e-02 -2.53888998e-01 6.15224978e-01 13 3.24638741e-02 4.20964063e-01 7.10435635e-01 | 3.24638741e-02 4.20964063e-01 7.10435635e-01 14 -2.52839323e-01 -5.46244585e-01 -7.58349746e-01 | -2.52839323e-01 -5.46244585e-01 -7.58349746e-01 15 2.79728285e-01 3.79169520e-01 -5.67310866e-01 | 2.79728285e-01 3.79169520e-01 -5.67310866e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user10, PBC = TFT (Configuration in file "config-user10-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.210422141525774 2^p V(r_1,...,r_N) = -4.210422141525773 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.31902002e-01 7.09574478e-01 -6.47345325e-01 | 3.31902002e-01 7.09574478e-01 -6.47345325e-01 1 -8.56470251e-02 -4.94044367e-01 -1.79567910e-01 | -8.56470251e-02 -4.94044367e-01 -1.79567910e-01 2 -3.42788651e-01 5.19751214e-01 4.62341034e-01 | -3.42788651e-01 5.19751214e-01 4.62341034e-01 3 9.65336743e-02 -7.35281325e-01 3.64572201e-01 | 9.65336743e-02 -7.35281325e-01 3.64572201e-01 4 3.31902002e-01 7.09574478e-01 -6.47345325e-01 | 3.31902002e-01 7.09574478e-01 -6.47345325e-01 5 -8.56470251e-02 -4.94044367e-01 -1.79567910e-01 | -8.56470251e-02 -4.94044367e-01 -1.79567910e-01 6 -3.42788651e-01 5.19751214e-01 4.62341034e-01 | -3.42788651e-01 5.19751214e-01 4.62341034e-01 7 9.65336743e-02 -7.35281325e-01 3.64572201e-01 | 9.65336743e-02 -7.35281325e-01 3.64572201e-01 8 3.31902002e-01 7.09574478e-01 -6.47345325e-01 | 3.31902002e-01 7.09574478e-01 -6.47345325e-01 9 -8.56470251e-02 -4.94044367e-01 -1.79567910e-01 | -8.56470251e-02 -4.94044367e-01 -1.79567910e-01 10 -3.42788651e-01 5.19751214e-01 4.62341034e-01 | -3.42788651e-01 5.19751214e-01 4.62341034e-01 11 9.65336743e-02 -7.35281325e-01 3.64572201e-01 | 9.65336743e-02 -7.35281325e-01 3.64572201e-01 12 3.31902002e-01 7.09574478e-01 -6.47345325e-01 | 3.31902002e-01 7.09574478e-01 -6.47345325e-01 13 -8.56470251e-02 -4.94044367e-01 -1.79567910e-01 | -8.56470251e-02 -4.94044367e-01 -1.79567910e-01 14 -3.42788651e-01 5.19751214e-01 4.62341034e-01 | -3.42788651e-01 5.19751214e-01 4.62341034e-01 15 9.65336743e-02 -7.35281325e-01 3.64572201e-01 | 9.65336743e-02 -7.35281325e-01 3.64572201e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user10, PBC = TFF (Configuration in file "config-user10-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.219243899970812 2^p V(r_1,...,r_N) = -1.2192438999708122 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.77958789e-01 3.84140656e-01 2.67351473e-01 | 1.77958789e-01 3.84140656e-01 2.67351473e-01 1 -1.78517177e-01 -4.99718802e-01 4.11646165e-01 | -1.78517177e-01 -4.99718802e-01 4.11646165e-01 2 5.33440024e-02 4.85957757e-01 -3.72260658e-01 | 5.33440024e-02 4.85957757e-01 -3.72260658e-01 3 -5.27856140e-02 -3.70379611e-01 -3.06736981e-01 | -5.27856140e-02 -3.70379611e-01 -3.06736981e-01 4 1.77958789e-01 3.84140656e-01 2.67351473e-01 | 1.77958789e-01 3.84140656e-01 2.67351473e-01 5 -1.78517177e-01 -4.99718802e-01 4.11646165e-01 | -1.78517177e-01 -4.99718802e-01 4.11646165e-01 6 5.33440024e-02 4.85957757e-01 -3.72260658e-01 | 5.33440024e-02 4.85957757e-01 -3.72260658e-01 7 -5.27856140e-02 -3.70379611e-01 -3.06736981e-01 | -5.27856140e-02 -3.70379611e-01 -3.06736981e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user10, PBC = FTT (Configuration in file "config-user10-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.4026983410689216 2^p V(r_1,...,r_N) = -5.402698341068923 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.40798305e-01 -5.04561710e-01 1.42282478e-01 | 8.40798305e-01 -5.04561710e-01 1.42282478e-01 1 -8.02526112e-01 3.55946308e-01 2.77862739e-01 | -8.02526112e-01 3.55946308e-01 2.77862739e-01 2 -8.92754425e-01 -4.12821174e-01 -3.09192268e-01 | -8.92754425e-01 -4.12821174e-01 -3.09192268e-01 3 8.54482231e-01 5.61436576e-01 -1.10952949e-01 | 8.54482231e-01 5.61436576e-01 -1.10952949e-01 4 8.40798305e-01 -5.04561710e-01 1.42282478e-01 | 8.40798305e-01 -5.04561710e-01 1.42282478e-01 5 -8.02526112e-01 3.55946308e-01 2.77862739e-01 | -8.02526112e-01 3.55946308e-01 2.77862739e-01 6 -8.92754425e-01 -4.12821174e-01 -3.09192268e-01 | -8.92754425e-01 -4.12821174e-01 -3.09192268e-01 7 8.54482231e-01 5.61436576e-01 -1.10952949e-01 | 8.54482231e-01 5.61436576e-01 -1.10952949e-01 8 8.40798305e-01 -5.04561710e-01 1.42282478e-01 | 8.40798305e-01 -5.04561710e-01 1.42282478e-01 9 -8.02526112e-01 3.55946308e-01 2.77862739e-01 | -8.02526112e-01 3.55946308e-01 2.77862739e-01 10 -8.92754425e-01 -4.12821174e-01 -3.09192268e-01 | -8.92754425e-01 -4.12821174e-01 -3.09192268e-01 11 8.54482231e-01 5.61436576e-01 -1.10952949e-01 | 8.54482231e-01 5.61436576e-01 -1.10952949e-01 12 8.40798305e-01 -5.04561710e-01 1.42282478e-01 | 8.40798305e-01 -5.04561710e-01 1.42282478e-01 13 -8.02526112e-01 3.55946308e-01 2.77862739e-01 | -8.02526112e-01 3.55946308e-01 2.77862739e-01 14 -8.92754425e-01 -4.12821174e-01 -3.09192268e-01 | -8.92754425e-01 -4.12821174e-01 -3.09192268e-01 15 8.54482231e-01 5.61436576e-01 -1.10952949e-01 | 8.54482231e-01 5.61436576e-01 -1.10952949e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user10, PBC = FTF (Configuration in file "config-user10-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.0467821664622252 2^p V(r_1,...,r_N) = -1.0467821664622252 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.03328834e-01 -2.65603474e-01 2.12231118e-01 | 5.03328834e-01 -2.65603474e-01 2.12231118e-01 1 -5.32713841e-01 2.65852055e-01 2.42177789e-01 | -5.32713841e-01 2.65852055e-01 2.42177789e-01 2 -3.01766337e-01 1.02050348e-01 -1.77193876e-01 | -3.01766337e-01 1.02050348e-01 -1.77193876e-01 3 3.31151344e-01 -1.02298929e-01 -2.77215031e-01 | 3.31151344e-01 -1.02298929e-01 -2.77215031e-01 4 5.03328834e-01 -2.65603474e-01 2.12231118e-01 | 5.03328834e-01 -2.65603474e-01 2.12231118e-01 5 -5.32713841e-01 2.65852055e-01 2.42177789e-01 | -5.32713841e-01 2.65852055e-01 2.42177789e-01 6 -3.01766337e-01 1.02050348e-01 -1.77193876e-01 | -3.01766337e-01 1.02050348e-01 -1.77193876e-01 7 3.31151344e-01 -1.02298929e-01 -2.77215031e-01 | 3.31151344e-01 -1.02298929e-01 -2.77215031e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user10, PBC = FFT (Configuration in file "config-user10-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.6716423362072441 2^p V(r_1,...,r_N) = -1.6716423362072448 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.86041268e-01 6.06571615e-01 -3.36591767e-01 | 4.86041268e-01 6.06571615e-01 -3.36591767e-01 1 -5.12290654e-01 -4.66425010e-01 -8.55515272e-02 | -5.12290654e-01 -4.66425010e-01 -8.55515272e-02 2 -5.59732772e-01 5.05927006e-01 8.10789941e-02 | -5.59732772e-01 5.05927006e-01 8.10789941e-02 3 5.85982158e-01 -6.46073610e-01 3.41064300e-01 | 5.85982158e-01 -6.46073610e-01 3.41064300e-01 4 4.86041268e-01 6.06571615e-01 -3.36591767e-01 | 4.86041268e-01 6.06571615e-01 -3.36591767e-01 5 -5.12290654e-01 -4.66425010e-01 -8.55515272e-02 | -5.12290654e-01 -4.66425010e-01 -8.55515272e-02 6 -5.59732772e-01 5.05927006e-01 8.10789941e-02 | -5.59732772e-01 5.05927006e-01 8.10789941e-02 7 5.85982158e-01 -6.46073610e-01 3.41064300e-01 | 5.85982158e-01 -6.46073610e-01 3.41064300e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user11, PBC = TTT (Configuration in file "config-user11-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -11.167764660639376 2^p V(r_1,...,r_N) = -11.16776466063936 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.06986397e-01 7.11875836e-01 -8.35920958e-01 | -2.06986397e-01 7.11875836e-01 -8.35920958e-01 1 1.74933181e-01 -2.12833027e-01 -1.90925971e-02 | 1.74933181e-01 -2.12833027e-01 -1.90925971e-02 2 2.40019987e-01 3.06490818e-01 2.62482417e-01 | 2.40019987e-01 3.06490818e-01 2.62482417e-01 3 -2.07966771e-01 -8.05533628e-01 5.92531139e-01 | -2.07966771e-01 -8.05533628e-01 5.92531139e-01 4 -2.06986397e-01 7.11875836e-01 -8.35920958e-01 | -2.06986397e-01 7.11875836e-01 -8.35920958e-01 5 1.74933181e-01 -2.12833027e-01 -1.90925971e-02 | 1.74933181e-01 -2.12833027e-01 -1.90925971e-02 6 2.40019987e-01 3.06490818e-01 2.62482417e-01 | 2.40019987e-01 3.06490818e-01 2.62482417e-01 7 -2.07966771e-01 -8.05533628e-01 5.92531139e-01 | -2.07966771e-01 -8.05533628e-01 5.92531139e-01 8 -2.06986397e-01 7.11875836e-01 -8.35920958e-01 | -2.06986397e-01 7.11875836e-01 -8.35920958e-01 9 1.74933181e-01 -2.12833027e-01 -1.90925971e-02 | 1.74933181e-01 -2.12833027e-01 -1.90925971e-02 10 2.40019987e-01 3.06490818e-01 2.62482417e-01 | 2.40019987e-01 3.06490818e-01 2.62482417e-01 11 -2.07966771e-01 -8.05533628e-01 5.92531139e-01 | -2.07966771e-01 -8.05533628e-01 5.92531139e-01 12 -2.06986397e-01 7.11875836e-01 -8.35920958e-01 | -2.06986397e-01 7.11875836e-01 -8.35920958e-01 13 1.74933181e-01 -2.12833027e-01 -1.90925971e-02 | 1.74933181e-01 -2.12833027e-01 -1.90925971e-02 14 2.40019987e-01 3.06490818e-01 2.62482417e-01 | 2.40019987e-01 3.06490818e-01 2.62482417e-01 15 -2.07966771e-01 -8.05533628e-01 5.92531139e-01 | -2.07966771e-01 -8.05533628e-01 5.92531139e-01 16 -2.06986397e-01 7.11875836e-01 -8.35920958e-01 | -2.06986397e-01 7.11875836e-01 -8.35920958e-01 17 1.74933181e-01 -2.12833027e-01 -1.90925971e-02 | 1.74933181e-01 -2.12833027e-01 -1.90925971e-02 18 2.40019987e-01 3.06490818e-01 2.62482417e-01 | 2.40019987e-01 3.06490818e-01 2.62482417e-01 19 -2.07966771e-01 -8.05533628e-01 5.92531139e-01 | -2.07966771e-01 -8.05533628e-01 5.92531139e-01 20 -2.06986397e-01 7.11875836e-01 -8.35920958e-01 | -2.06986397e-01 7.11875836e-01 -8.35920958e-01 21 1.74933181e-01 -2.12833027e-01 -1.90925971e-02 | 1.74933181e-01 -2.12833027e-01 -1.90925971e-02 22 2.40019987e-01 3.06490818e-01 2.62482417e-01 | 2.40019987e-01 3.06490818e-01 2.62482417e-01 23 -2.07966771e-01 -8.05533628e-01 5.92531139e-01 | -2.07966771e-01 -8.05533628e-01 5.92531139e-01 24 -2.06986397e-01 7.11875836e-01 -8.35920958e-01 | -2.06986397e-01 7.11875836e-01 -8.35920958e-01 25 1.74933181e-01 -2.12833027e-01 -1.90925971e-02 | 1.74933181e-01 -2.12833027e-01 -1.90925971e-02 26 2.40019987e-01 3.06490818e-01 2.62482417e-01 | 2.40019987e-01 3.06490818e-01 2.62482417e-01 27 -2.07966771e-01 -8.05533628e-01 5.92531139e-01 | -2.07966771e-01 -8.05533628e-01 5.92531139e-01 28 -2.06986397e-01 7.11875836e-01 -8.35920958e-01 | -2.06986397e-01 7.11875836e-01 -8.35920958e-01 29 1.74933181e-01 -2.12833027e-01 -1.90925971e-02 | 1.74933181e-01 -2.12833027e-01 -1.90925971e-02 30 2.40019987e-01 3.06490818e-01 2.62482417e-01 | 2.40019987e-01 3.06490818e-01 2.62482417e-01 31 -2.07966771e-01 -8.05533628e-01 5.92531139e-01 | -2.07966771e-01 -8.05533628e-01 5.92531139e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user11, PBC = TTF (Configuration in file "config-user11-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.620383426987977 2^p V(r_1,...,r_N) = -4.620383426987979 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.62771117e-01 4.80695258e-01 4.87844566e-01 | 5.62771117e-01 4.80695258e-01 4.87844566e-01 1 -9.57828673e-01 -3.64942954e-01 7.90438373e-01 | -9.57828673e-01 -3.64942954e-01 7.90438373e-01 2 -4.96747194e-01 -3.83551770e-01 -4.91503749e-01 | -4.96747194e-01 -3.83551770e-01 -4.91503749e-01 3 8.91804750e-01 2.67799467e-01 -7.86779191e-01 | 8.91804750e-01 2.67799467e-01 -7.86779191e-01 4 5.62771117e-01 4.80695258e-01 4.87844566e-01 | 5.62771117e-01 4.80695258e-01 4.87844566e-01 5 -9.57828673e-01 -3.64942954e-01 7.90438373e-01 | -9.57828673e-01 -3.64942954e-01 7.90438373e-01 6 -4.96747194e-01 -3.83551770e-01 -4.91503749e-01 | -4.96747194e-01 -3.83551770e-01 -4.91503749e-01 7 8.91804750e-01 2.67799467e-01 -7.86779191e-01 | 8.91804750e-01 2.67799467e-01 -7.86779191e-01 8 5.62771117e-01 4.80695258e-01 4.87844566e-01 | 5.62771117e-01 4.80695258e-01 4.87844566e-01 9 -9.57828673e-01 -3.64942954e-01 7.90438373e-01 | -9.57828673e-01 -3.64942954e-01 7.90438373e-01 10 -4.96747194e-01 -3.83551770e-01 -4.91503749e-01 | -4.96747194e-01 -3.83551770e-01 -4.91503749e-01 11 8.91804750e-01 2.67799467e-01 -7.86779191e-01 | 8.91804750e-01 2.67799467e-01 -7.86779191e-01 12 5.62771117e-01 4.80695258e-01 4.87844566e-01 | 5.62771117e-01 4.80695258e-01 4.87844566e-01 13 -9.57828673e-01 -3.64942954e-01 7.90438373e-01 | -9.57828673e-01 -3.64942954e-01 7.90438373e-01 14 -4.96747194e-01 -3.83551770e-01 -4.91503749e-01 | -4.96747194e-01 -3.83551770e-01 -4.91503749e-01 15 8.91804750e-01 2.67799467e-01 -7.86779191e-01 | 8.91804750e-01 2.67799467e-01 -7.86779191e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user11, PBC = TFT (Configuration in file "config-user11-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.86341112172879 2^p V(r_1,...,r_N) = -3.8634111217287903 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.11768724e-01 4.81213942e-01 -2.25013039e-01 | -2.11768724e-01 4.81213942e-01 -2.25013039e-01 1 -1.45601168e-01 -4.64277017e-01 1.31338177e-01 | -1.45601168e-01 -4.64277017e-01 1.31338177e-01 2 2.58846040e-01 4.54402661e-01 3.17990359e-01 | 2.58846040e-01 4.54402661e-01 3.17990359e-01 3 9.85238520e-02 -4.71339586e-01 -2.24315498e-01 | 9.85238520e-02 -4.71339586e-01 -2.24315498e-01 4 -2.11768724e-01 4.81213942e-01 -2.25013039e-01 | -2.11768724e-01 4.81213942e-01 -2.25013039e-01 5 -1.45601168e-01 -4.64277017e-01 1.31338177e-01 | -1.45601168e-01 -4.64277017e-01 1.31338177e-01 6 2.58846040e-01 4.54402661e-01 3.17990359e-01 | 2.58846040e-01 4.54402661e-01 3.17990359e-01 7 9.85238520e-02 -4.71339586e-01 -2.24315498e-01 | 9.85238520e-02 -4.71339586e-01 -2.24315498e-01 8 -2.11768724e-01 4.81213942e-01 -2.25013039e-01 | -2.11768724e-01 4.81213942e-01 -2.25013039e-01 9 -1.45601168e-01 -4.64277017e-01 1.31338177e-01 | -1.45601168e-01 -4.64277017e-01 1.31338177e-01 10 2.58846040e-01 4.54402661e-01 3.17990359e-01 | 2.58846040e-01 4.54402661e-01 3.17990359e-01 11 9.85238520e-02 -4.71339586e-01 -2.24315498e-01 | 9.85238520e-02 -4.71339586e-01 -2.24315498e-01 12 -2.11768724e-01 4.81213942e-01 -2.25013039e-01 | -2.11768724e-01 4.81213942e-01 -2.25013039e-01 13 -1.45601168e-01 -4.64277017e-01 1.31338177e-01 | -1.45601168e-01 -4.64277017e-01 1.31338177e-01 14 2.58846040e-01 4.54402661e-01 3.17990359e-01 | 2.58846040e-01 4.54402661e-01 3.17990359e-01 15 9.85238520e-02 -4.71339586e-01 -2.24315498e-01 | 9.85238520e-02 -4.71339586e-01 -2.24315498e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user11, PBC = TFF (Configuration in file "config-user11-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.815758859355541 2^p V(r_1,...,r_N) = -1.8157588593555414 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.92391883e-01 6.55852579e-01 6.59291468e-01 | -3.92391883e-01 6.55852579e-01 6.59291468e-01 1 1.90940656e-01 -7.28872665e-01 4.77022270e-01 | 1.90940656e-01 -7.28872665e-01 4.77022270e-01 2 1.21134147e-02 6.45647244e-01 -5.87466326e-01 | 1.21134147e-02 6.45647244e-01 -5.87466326e-01 3 1.89337812e-01 -5.72627158e-01 -5.48847413e-01 | 1.89337812e-01 -5.72627158e-01 -5.48847413e-01 4 -3.92391883e-01 6.55852579e-01 6.59291468e-01 | -3.92391883e-01 6.55852579e-01 6.59291468e-01 5 1.90940656e-01 -7.28872665e-01 4.77022270e-01 | 1.90940656e-01 -7.28872665e-01 4.77022270e-01 6 1.21134147e-02 6.45647244e-01 -5.87466326e-01 | 1.21134147e-02 6.45647244e-01 -5.87466326e-01 7 1.89337812e-01 -5.72627158e-01 -5.48847413e-01 | 1.89337812e-01 -5.72627158e-01 -5.48847413e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user11, PBC = FTT (Configuration in file "config-user11-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.297835931711607 2^p V(r_1,...,r_N) = -4.297835931711604 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.49104682e-01 1.84313733e-01 -1.26157525e-01 | 6.49104682e-01 1.84313733e-01 -1.26157525e-01 1 -6.90013770e-01 -1.79546820e-01 -2.43401416e-01 | -6.90013770e-01 -1.79546820e-01 -2.43401416e-01 2 -7.19838900e-01 -1.83473065e-01 1.91780175e-01 | -7.19838900e-01 -1.83473065e-01 1.91780175e-01 3 7.60747989e-01 1.78706152e-01 1.77778767e-01 | 7.60747989e-01 1.78706152e-01 1.77778767e-01 4 6.49104682e-01 1.84313733e-01 -1.26157525e-01 | 6.49104682e-01 1.84313733e-01 -1.26157525e-01 5 -6.90013770e-01 -1.79546820e-01 -2.43401416e-01 | -6.90013770e-01 -1.79546820e-01 -2.43401416e-01 6 -7.19838900e-01 -1.83473065e-01 1.91780175e-01 | -7.19838900e-01 -1.83473065e-01 1.91780175e-01 7 7.60747989e-01 1.78706152e-01 1.77778767e-01 | 7.60747989e-01 1.78706152e-01 1.77778767e-01 8 6.49104682e-01 1.84313733e-01 -1.26157525e-01 | 6.49104682e-01 1.84313733e-01 -1.26157525e-01 9 -6.90013770e-01 -1.79546820e-01 -2.43401416e-01 | -6.90013770e-01 -1.79546820e-01 -2.43401416e-01 10 -7.19838900e-01 -1.83473065e-01 1.91780175e-01 | -7.19838900e-01 -1.83473065e-01 1.91780175e-01 11 7.60747989e-01 1.78706152e-01 1.77778767e-01 | 7.60747989e-01 1.78706152e-01 1.77778767e-01 12 6.49104682e-01 1.84313733e-01 -1.26157525e-01 | 6.49104682e-01 1.84313733e-01 -1.26157525e-01 13 -6.90013770e-01 -1.79546820e-01 -2.43401416e-01 | -6.90013770e-01 -1.79546820e-01 -2.43401416e-01 14 -7.19838900e-01 -1.83473065e-01 1.91780175e-01 | -7.19838900e-01 -1.83473065e-01 1.91780175e-01 15 7.60747989e-01 1.78706152e-01 1.77778767e-01 | 7.60747989e-01 1.78706152e-01 1.77778767e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user11, PBC = FTF (Configuration in file "config-user11-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.722336826750025 2^p V(r_1,...,r_N) = -2.722336826750025 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.48987369e-01 -9.93034413e-01 1.22859609e+00 | 8.48987369e-01 -9.93034413e-01 1.22859609e+00 1 -8.79615364e-01 2.51914975e-01 9.43822997e-01 | -8.79615364e-01 2.51914975e-01 9.43822997e-01 2 -9.38880427e-01 -3.77783561e-01 -6.77337197e-01 | -9.38880427e-01 -3.77783561e-01 -6.77337197e-01 3 9.69508423e-01 1.11890300e+00 -1.49508189e+00 | 9.69508423e-01 1.11890300e+00 -1.49508189e+00 4 8.48987369e-01 -9.93034413e-01 1.22859609e+00 | 8.48987369e-01 -9.93034413e-01 1.22859609e+00 5 -8.79615364e-01 2.51914975e-01 9.43822997e-01 | -8.79615364e-01 2.51914975e-01 9.43822997e-01 6 -9.38880427e-01 -3.77783561e-01 -6.77337197e-01 | -9.38880427e-01 -3.77783561e-01 -6.77337197e-01 7 9.69508423e-01 1.11890300e+00 -1.49508189e+00 | 9.69508423e-01 1.11890300e+00 -1.49508189e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user11, PBC = FFT (Configuration in file "config-user11-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.409051118969479 2^p V(r_1,...,r_N) = -1.4090511189694794 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.79739666e-01 7.14176790e-01 -5.94937721e-01 | 2.79739666e-01 7.14176790e-01 -5.94937721e-01 1 -2.49754318e-01 -3.11674496e-01 1.01635508e-01 | -2.49754318e-01 -3.11674496e-01 1.01635508e-01 2 -4.30480336e-01 3.39953726e-01 1.79862040e-02 | -4.30480336e-01 3.39953726e-01 1.79862040e-02 3 4.00494988e-01 -7.42456019e-01 4.75316009e-01 | 4.00494988e-01 -7.42456019e-01 4.75316009e-01 4 2.79739666e-01 7.14176790e-01 -5.94937721e-01 | 2.79739666e-01 7.14176790e-01 -5.94937721e-01 5 -2.49754318e-01 -3.11674496e-01 1.01635508e-01 | -2.49754318e-01 -3.11674496e-01 1.01635508e-01 6 -4.30480336e-01 3.39953726e-01 1.79862040e-02 | -4.30480336e-01 3.39953726e-01 1.79862040e-02 7 4.00494988e-01 -7.42456019e-01 4.75316009e-01 | 4.00494988e-01 -7.42456019e-01 4.75316009e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user12, PBC = TTT (Configuration in file "config-user12-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.70342557102347 2^p V(r_1,...,r_N) = -10.703425571023466 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.75031465e-01 3.28147703e-01 3.52626880e-01 | 1.75031465e-01 3.28147703e-01 3.52626880e-01 1 -1.15762807e-01 -2.59697977e-01 9.47914982e-02 | -1.15762807e-01 -2.59697977e-01 9.47914982e-02 2 -5.13581410e-01 -2.36454966e-01 -2.05073569e-01 | -5.13581410e-01 -2.36454966e-01 -2.05073569e-01 3 4.54312752e-01 1.68005241e-01 -2.42344809e-01 | 4.54312752e-01 1.68005241e-01 -2.42344809e-01 4 1.75031465e-01 3.28147703e-01 3.52626880e-01 | 1.75031465e-01 3.28147703e-01 3.52626880e-01 5 -1.15762807e-01 -2.59697977e-01 9.47914982e-02 | -1.15762807e-01 -2.59697977e-01 9.47914982e-02 6 -5.13581410e-01 -2.36454966e-01 -2.05073569e-01 | -5.13581410e-01 -2.36454966e-01 -2.05073569e-01 7 4.54312752e-01 1.68005241e-01 -2.42344809e-01 | 4.54312752e-01 1.68005241e-01 -2.42344809e-01 8 1.75031465e-01 3.28147703e-01 3.52626880e-01 | 1.75031465e-01 3.28147703e-01 3.52626880e-01 9 -1.15762807e-01 -2.59697977e-01 9.47914982e-02 | -1.15762807e-01 -2.59697977e-01 9.47914982e-02 10 -5.13581410e-01 -2.36454966e-01 -2.05073569e-01 | -5.13581410e-01 -2.36454966e-01 -2.05073569e-01 11 4.54312752e-01 1.68005241e-01 -2.42344809e-01 | 4.54312752e-01 1.68005241e-01 -2.42344809e-01 12 1.75031465e-01 3.28147703e-01 3.52626880e-01 | 1.75031465e-01 3.28147703e-01 3.52626880e-01 13 -1.15762807e-01 -2.59697977e-01 9.47914982e-02 | -1.15762807e-01 -2.59697977e-01 9.47914982e-02 14 -5.13581410e-01 -2.36454966e-01 -2.05073569e-01 | -5.13581410e-01 -2.36454966e-01 -2.05073569e-01 15 4.54312752e-01 1.68005241e-01 -2.42344809e-01 | 4.54312752e-01 1.68005241e-01 -2.42344809e-01 16 1.75031465e-01 3.28147703e-01 3.52626880e-01 | 1.75031465e-01 3.28147703e-01 3.52626880e-01 17 -1.15762807e-01 -2.59697977e-01 9.47914982e-02 | -1.15762807e-01 -2.59697977e-01 9.47914982e-02 18 -5.13581410e-01 -2.36454966e-01 -2.05073569e-01 | -5.13581410e-01 -2.36454966e-01 -2.05073569e-01 19 4.54312752e-01 1.68005241e-01 -2.42344809e-01 | 4.54312752e-01 1.68005241e-01 -2.42344809e-01 20 1.75031465e-01 3.28147703e-01 3.52626880e-01 | 1.75031465e-01 3.28147703e-01 3.52626880e-01 21 -1.15762807e-01 -2.59697977e-01 9.47914982e-02 | -1.15762807e-01 -2.59697977e-01 9.47914982e-02 22 -5.13581410e-01 -2.36454966e-01 -2.05073569e-01 | -5.13581410e-01 -2.36454966e-01 -2.05073569e-01 23 4.54312752e-01 1.68005241e-01 -2.42344809e-01 | 4.54312752e-01 1.68005241e-01 -2.42344809e-01 24 1.75031465e-01 3.28147703e-01 3.52626880e-01 | 1.75031465e-01 3.28147703e-01 3.52626880e-01 25 -1.15762807e-01 -2.59697977e-01 9.47914982e-02 | -1.15762807e-01 -2.59697977e-01 9.47914982e-02 26 -5.13581410e-01 -2.36454966e-01 -2.05073569e-01 | -5.13581410e-01 -2.36454966e-01 -2.05073569e-01 27 4.54312752e-01 1.68005241e-01 -2.42344809e-01 | 4.54312752e-01 1.68005241e-01 -2.42344809e-01 28 1.75031465e-01 3.28147703e-01 3.52626880e-01 | 1.75031465e-01 3.28147703e-01 3.52626880e-01 29 -1.15762807e-01 -2.59697977e-01 9.47914982e-02 | -1.15762807e-01 -2.59697977e-01 9.47914982e-02 30 -5.13581410e-01 -2.36454966e-01 -2.05073569e-01 | -5.13581410e-01 -2.36454966e-01 -2.05073569e-01 31 4.54312752e-01 1.68005241e-01 -2.42344809e-01 | 4.54312752e-01 1.68005241e-01 -2.42344809e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user12, PBC = TTF (Configuration in file "config-user12-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.4933254828930376 2^p V(r_1,...,r_N) = -3.493325482893037 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.99358158e-01 1.85545645e-01 4.53963810e-01 | 1.99358158e-01 1.85545645e-01 4.53963810e-01 1 -1.68521315e-01 -7.45111664e-02 3.42583819e-01 | -1.68521315e-01 -7.45111664e-02 3.42583819e-01 2 2.34871984e-01 3.85550339e-01 -3.90369466e-01 | 2.34871984e-01 3.85550339e-01 -3.90369466e-01 3 -2.65708827e-01 -4.96584817e-01 -4.06178164e-01 | -2.65708827e-01 -4.96584817e-01 -4.06178164e-01 4 1.99358158e-01 1.85545645e-01 4.53963810e-01 | 1.99358158e-01 1.85545645e-01 4.53963810e-01 5 -1.68521315e-01 -7.45111664e-02 3.42583819e-01 | -1.68521315e-01 -7.45111664e-02 3.42583819e-01 6 2.34871984e-01 3.85550339e-01 -3.90369466e-01 | 2.34871984e-01 3.85550339e-01 -3.90369466e-01 7 -2.65708827e-01 -4.96584817e-01 -4.06178164e-01 | -2.65708827e-01 -4.96584817e-01 -4.06178164e-01 8 1.99358158e-01 1.85545645e-01 4.53963810e-01 | 1.99358158e-01 1.85545645e-01 4.53963810e-01 9 -1.68521315e-01 -7.45111664e-02 3.42583819e-01 | -1.68521315e-01 -7.45111664e-02 3.42583819e-01 10 2.34871984e-01 3.85550339e-01 -3.90369466e-01 | 2.34871984e-01 3.85550339e-01 -3.90369466e-01 11 -2.65708827e-01 -4.96584817e-01 -4.06178164e-01 | -2.65708827e-01 -4.96584817e-01 -4.06178164e-01 12 1.99358158e-01 1.85545645e-01 4.53963810e-01 | 1.99358158e-01 1.85545645e-01 4.53963810e-01 13 -1.68521315e-01 -7.45111664e-02 3.42583819e-01 | -1.68521315e-01 -7.45111664e-02 3.42583819e-01 14 2.34871984e-01 3.85550339e-01 -3.90369466e-01 | 2.34871984e-01 3.85550339e-01 -3.90369466e-01 15 -2.65708827e-01 -4.96584817e-01 -4.06178164e-01 | -2.65708827e-01 -4.96584817e-01 -4.06178164e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user12, PBC = TFT (Configuration in file "config-user12-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.098143220541658 2^p V(r_1,...,r_N) = -4.0981432205416635 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.28767202e-01 4.62906286e-01 -2.86873656e-01 | -2.28767202e-01 4.62906286e-01 -2.86873656e-01 1 -2.20444410e-01 -6.21467775e-01 -5.18535611e-01 | -2.20444410e-01 -6.21467775e-01 -5.18535611e-01 2 8.08627177e-02 6.42778011e-01 3.63854735e-01 | 8.08627177e-02 6.42778011e-01 3.63854735e-01 3 3.68348894e-01 -4.84216521e-01 4.41554531e-01 | 3.68348894e-01 -4.84216521e-01 4.41554531e-01 4 -2.28767202e-01 4.62906286e-01 -2.86873656e-01 | -2.28767202e-01 4.62906286e-01 -2.86873656e-01 5 -2.20444410e-01 -6.21467775e-01 -5.18535611e-01 | -2.20444410e-01 -6.21467775e-01 -5.18535611e-01 6 8.08627177e-02 6.42778011e-01 3.63854735e-01 | 8.08627177e-02 6.42778011e-01 3.63854735e-01 7 3.68348894e-01 -4.84216521e-01 4.41554531e-01 | 3.68348894e-01 -4.84216521e-01 4.41554531e-01 8 -2.28767202e-01 4.62906286e-01 -2.86873656e-01 | -2.28767202e-01 4.62906286e-01 -2.86873656e-01 9 -2.20444410e-01 -6.21467775e-01 -5.18535611e-01 | -2.20444410e-01 -6.21467775e-01 -5.18535611e-01 10 8.08627177e-02 6.42778011e-01 3.63854735e-01 | 8.08627177e-02 6.42778011e-01 3.63854735e-01 11 3.68348894e-01 -4.84216521e-01 4.41554531e-01 | 3.68348894e-01 -4.84216521e-01 4.41554531e-01 12 -2.28767202e-01 4.62906286e-01 -2.86873656e-01 | -2.28767202e-01 4.62906286e-01 -2.86873656e-01 13 -2.20444410e-01 -6.21467775e-01 -5.18535611e-01 | -2.20444410e-01 -6.21467775e-01 -5.18535611e-01 14 8.08627177e-02 6.42778011e-01 3.63854735e-01 | 8.08627177e-02 6.42778011e-01 3.63854735e-01 15 3.68348894e-01 -4.84216521e-01 4.41554531e-01 | 3.68348894e-01 -4.84216521e-01 4.41554531e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user12, PBC = TFF (Configuration in file "config-user12-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.2415920189601066 2^p V(r_1,...,r_N) = -1.2415920189601068 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.07552791e-01 3.92531449e-01 3.35339344e-01 | 2.07552791e-01 3.92531449e-01 3.35339344e-01 1 -1.18604337e-01 -3.86160358e-01 2.31122821e-01 | -1.18604337e-01 -3.86160358e-01 2.31122821e-01 2 -2.61283412e-01 4.74256080e-01 -3.10084536e-01 | -2.61283412e-01 4.74256080e-01 -3.10084536e-01 3 1.72334958e-01 -4.80627171e-01 -2.56377629e-01 | 1.72334958e-01 -4.80627171e-01 -2.56377629e-01 4 2.07552791e-01 3.92531449e-01 3.35339344e-01 | 2.07552791e-01 3.92531449e-01 3.35339344e-01 5 -1.18604337e-01 -3.86160358e-01 2.31122821e-01 | -1.18604337e-01 -3.86160358e-01 2.31122821e-01 6 -2.61283412e-01 4.74256080e-01 -3.10084536e-01 | -2.61283412e-01 4.74256080e-01 -3.10084536e-01 7 1.72334958e-01 -4.80627171e-01 -2.56377629e-01 | 1.72334958e-01 -4.80627171e-01 -2.56377629e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user12, PBC = FTT (Configuration in file "config-user12-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.515357650395512 2^p V(r_1,...,r_N) = -3.5153576503955106 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.03214509e-01 -3.24556585e-01 -3.87088923e-01 | 3.03214509e-01 -3.24556585e-01 -3.87088923e-01 1 -3.24269385e-01 -3.56942433e-01 -3.03605020e-01 | -3.24269385e-01 -3.56942433e-01 -3.03605020e-01 2 -3.12722778e-01 3.50442602e-01 3.63260968e-01 | -3.12722778e-01 3.50442602e-01 3.63260968e-01 3 3.33777654e-01 3.31056416e-01 3.27432975e-01 | 3.33777654e-01 3.31056416e-01 3.27432975e-01 4 3.03214509e-01 -3.24556585e-01 -3.87088923e-01 | 3.03214509e-01 -3.24556585e-01 -3.87088923e-01 5 -3.24269385e-01 -3.56942433e-01 -3.03605020e-01 | -3.24269385e-01 -3.56942433e-01 -3.03605020e-01 6 -3.12722778e-01 3.50442602e-01 3.63260968e-01 | -3.12722778e-01 3.50442602e-01 3.63260968e-01 7 3.33777654e-01 3.31056416e-01 3.27432975e-01 | 3.33777654e-01 3.31056416e-01 3.27432975e-01 8 3.03214509e-01 -3.24556585e-01 -3.87088923e-01 | 3.03214509e-01 -3.24556585e-01 -3.87088923e-01 9 -3.24269385e-01 -3.56942433e-01 -3.03605020e-01 | -3.24269385e-01 -3.56942433e-01 -3.03605020e-01 10 -3.12722778e-01 3.50442602e-01 3.63260968e-01 | -3.12722778e-01 3.50442602e-01 3.63260968e-01 11 3.33777654e-01 3.31056416e-01 3.27432975e-01 | 3.33777654e-01 3.31056416e-01 3.27432975e-01 12 3.03214509e-01 -3.24556585e-01 -3.87088923e-01 | 3.03214509e-01 -3.24556585e-01 -3.87088923e-01 13 -3.24269385e-01 -3.56942433e-01 -3.03605020e-01 | -3.24269385e-01 -3.56942433e-01 -3.03605020e-01 14 -3.12722778e-01 3.50442602e-01 3.63260968e-01 | -3.12722778e-01 3.50442602e-01 3.63260968e-01 15 3.33777654e-01 3.31056416e-01 3.27432975e-01 | 3.33777654e-01 3.31056416e-01 3.27432975e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user12, PBC = FTF (Configuration in file "config-user12-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.1104916789216956 2^p V(r_1,...,r_N) = -1.1104916789216956 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.38339234e-01 1.08787711e-01 4.00005728e-01 | 2.38339234e-01 1.08787711e-01 4.00005728e-01 1 -2.59429756e-01 2.26091122e-02 2.23464376e-01 | -2.59429756e-01 2.26091122e-02 2.23464376e-01 2 -4.83455553e-01 -2.62349608e-01 -3.65901309e-01 | -4.83455553e-01 -2.62349608e-01 -3.65901309e-01 3 5.04546075e-01 1.30952785e-01 -2.57568794e-01 | 5.04546075e-01 1.30952785e-01 -2.57568794e-01 4 2.38339234e-01 1.08787711e-01 4.00005728e-01 | 2.38339234e-01 1.08787711e-01 4.00005728e-01 5 -2.59429756e-01 2.26091122e-02 2.23464376e-01 | -2.59429756e-01 2.26091122e-02 2.23464376e-01 6 -4.83455553e-01 -2.62349608e-01 -3.65901309e-01 | -4.83455553e-01 -2.62349608e-01 -3.65901309e-01 7 5.04546075e-01 1.30952785e-01 -2.57568794e-01 | 5.04546075e-01 1.30952785e-01 -2.57568794e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user12, PBC = FFT (Configuration in file "config-user12-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.0173723529457215 2^p V(r_1,...,r_N) = -1.0173723529457215 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.76320327e-01 2.54058676e-01 -1.28846144e-01 | 3.76320327e-01 2.54058676e-01 -1.28846144e-01 1 -2.90293196e-01 -3.63982109e-01 -1.56646193e-01 | -2.90293196e-01 -3.63982109e-01 -1.56646193e-01 2 -3.37945593e-01 3.44091795e-01 2.46686302e-01 | -3.37945593e-01 3.44091795e-01 2.46686302e-01 3 2.51918462e-01 -2.34168362e-01 3.88060346e-02 | 2.51918462e-01 -2.34168362e-01 3.88060346e-02 4 3.76320327e-01 2.54058676e-01 -1.28846144e-01 | 3.76320327e-01 2.54058676e-01 -1.28846144e-01 5 -2.90293196e-01 -3.63982109e-01 -1.56646193e-01 | -2.90293196e-01 -3.63982109e-01 -1.56646193e-01 6 -3.37945593e-01 3.44091795e-01 2.46686302e-01 | -3.37945593e-01 3.44091795e-01 2.46686302e-01 7 2.51918462e-01 -2.34168362e-01 3.88060346e-02 | 2.51918462e-01 -2.34168362e-01 3.88060346e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user13, PBC = TTT (Configuration in file "config-user13-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -12.041648935396823 2^p V(r_1,...,r_N) = -12.041648935396841 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.49132425e-01 8.93300919e-01 -3.44914292e-01 | 6.49132425e-01 8.93300919e-01 -3.44914292e-01 1 -7.30461031e-01 -8.02372958e-01 -3.28153801e-01 | -7.30461031e-01 -8.02372958e-01 -3.28153801e-01 2 -3.05724224e-01 5.06057903e-01 2.86500653e-01 | -3.05724224e-01 5.06057903e-01 2.86500653e-01 3 3.87052829e-01 -5.96985864e-01 3.86567439e-01 | 3.87052829e-01 -5.96985864e-01 3.86567439e-01 4 6.49132425e-01 8.93300919e-01 -3.44914292e-01 | 6.49132425e-01 8.93300919e-01 -3.44914292e-01 5 -7.30461031e-01 -8.02372958e-01 -3.28153801e-01 | -7.30461031e-01 -8.02372958e-01 -3.28153801e-01 6 -3.05724224e-01 5.06057903e-01 2.86500653e-01 | -3.05724224e-01 5.06057903e-01 2.86500653e-01 7 3.87052829e-01 -5.96985864e-01 3.86567439e-01 | 3.87052829e-01 -5.96985864e-01 3.86567439e-01 8 6.49132425e-01 8.93300919e-01 -3.44914292e-01 | 6.49132425e-01 8.93300919e-01 -3.44914292e-01 9 -7.30461031e-01 -8.02372958e-01 -3.28153801e-01 | -7.30461031e-01 -8.02372958e-01 -3.28153801e-01 10 -3.05724224e-01 5.06057903e-01 2.86500653e-01 | -3.05724224e-01 5.06057903e-01 2.86500653e-01 11 3.87052829e-01 -5.96985864e-01 3.86567439e-01 | 3.87052829e-01 -5.96985864e-01 3.86567439e-01 12 6.49132425e-01 8.93300919e-01 -3.44914292e-01 | 6.49132425e-01 8.93300919e-01 -3.44914292e-01 13 -7.30461031e-01 -8.02372958e-01 -3.28153801e-01 | -7.30461031e-01 -8.02372958e-01 -3.28153801e-01 14 -3.05724224e-01 5.06057903e-01 2.86500653e-01 | -3.05724224e-01 5.06057903e-01 2.86500653e-01 15 3.87052829e-01 -5.96985864e-01 3.86567439e-01 | 3.87052829e-01 -5.96985864e-01 3.86567439e-01 16 6.49132425e-01 8.93300919e-01 -3.44914292e-01 | 6.49132425e-01 8.93300919e-01 -3.44914292e-01 17 -7.30461031e-01 -8.02372958e-01 -3.28153801e-01 | -7.30461031e-01 -8.02372958e-01 -3.28153801e-01 18 -3.05724224e-01 5.06057903e-01 2.86500653e-01 | -3.05724224e-01 5.06057903e-01 2.86500653e-01 19 3.87052829e-01 -5.96985864e-01 3.86567439e-01 | 3.87052829e-01 -5.96985864e-01 3.86567439e-01 20 6.49132425e-01 8.93300919e-01 -3.44914292e-01 | 6.49132425e-01 8.93300919e-01 -3.44914292e-01 21 -7.30461031e-01 -8.02372958e-01 -3.28153801e-01 | -7.30461031e-01 -8.02372958e-01 -3.28153801e-01 22 -3.05724224e-01 5.06057903e-01 2.86500653e-01 | -3.05724224e-01 5.06057903e-01 2.86500653e-01 23 3.87052829e-01 -5.96985864e-01 3.86567439e-01 | 3.87052829e-01 -5.96985864e-01 3.86567439e-01 24 6.49132425e-01 8.93300919e-01 -3.44914292e-01 | 6.49132425e-01 8.93300919e-01 -3.44914292e-01 25 -7.30461031e-01 -8.02372958e-01 -3.28153801e-01 | -7.30461031e-01 -8.02372958e-01 -3.28153801e-01 26 -3.05724224e-01 5.06057903e-01 2.86500653e-01 | -3.05724224e-01 5.06057903e-01 2.86500653e-01 27 3.87052829e-01 -5.96985864e-01 3.86567439e-01 | 3.87052829e-01 -5.96985864e-01 3.86567439e-01 28 6.49132425e-01 8.93300919e-01 -3.44914292e-01 | 6.49132425e-01 8.93300919e-01 -3.44914292e-01 29 -7.30461031e-01 -8.02372958e-01 -3.28153801e-01 | -7.30461031e-01 -8.02372958e-01 -3.28153801e-01 30 -3.05724224e-01 5.06057903e-01 2.86500653e-01 | -3.05724224e-01 5.06057903e-01 2.86500653e-01 31 3.87052829e-01 -5.96985864e-01 3.86567439e-01 | 3.87052829e-01 -5.96985864e-01 3.86567439e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user13, PBC = TTF (Configuration in file "config-user13-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.387404738971618 2^p V(r_1,...,r_N) = -4.387404738971622 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.52698040e-01 -1.57374804e-01 4.35250557e-01 | 1.52698040e-01 -1.57374804e-01 4.35250557e-01 1 -1.50758234e-01 6.39994520e-01 1.03629052e+00 | -1.50758234e-01 6.39994520e-01 1.03629052e+00 2 -4.36180560e-01 -8.47578621e-01 -9.42615323e-01 | -4.36180560e-01 -8.47578621e-01 -9.42615323e-01 3 4.34240755e-01 3.64958906e-01 -5.28925758e-01 | 4.34240755e-01 3.64958906e-01 -5.28925758e-01 4 1.52698040e-01 -1.57374804e-01 4.35250557e-01 | 1.52698040e-01 -1.57374804e-01 4.35250557e-01 5 -1.50758234e-01 6.39994520e-01 1.03629052e+00 | -1.50758234e-01 6.39994520e-01 1.03629052e+00 6 -4.36180560e-01 -8.47578621e-01 -9.42615323e-01 | -4.36180560e-01 -8.47578621e-01 -9.42615323e-01 7 4.34240755e-01 3.64958906e-01 -5.28925758e-01 | 4.34240755e-01 3.64958906e-01 -5.28925758e-01 8 1.52698040e-01 -1.57374804e-01 4.35250557e-01 | 1.52698040e-01 -1.57374804e-01 4.35250557e-01 9 -1.50758234e-01 6.39994520e-01 1.03629052e+00 | -1.50758234e-01 6.39994520e-01 1.03629052e+00 10 -4.36180560e-01 -8.47578621e-01 -9.42615323e-01 | -4.36180560e-01 -8.47578621e-01 -9.42615323e-01 11 4.34240755e-01 3.64958906e-01 -5.28925758e-01 | 4.34240755e-01 3.64958906e-01 -5.28925758e-01 12 1.52698040e-01 -1.57374804e-01 4.35250557e-01 | 1.52698040e-01 -1.57374804e-01 4.35250557e-01 13 -1.50758234e-01 6.39994520e-01 1.03629052e+00 | -1.50758234e-01 6.39994520e-01 1.03629052e+00 14 -4.36180560e-01 -8.47578621e-01 -9.42615323e-01 | -4.36180560e-01 -8.47578621e-01 -9.42615323e-01 15 4.34240755e-01 3.64958906e-01 -5.28925758e-01 | 4.34240755e-01 3.64958906e-01 -5.28925758e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user13, PBC = TFT (Configuration in file "config-user13-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.081165073888133 2^p V(r_1,...,r_N) = -4.081165073888137 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.14199555e-01 4.54419741e-01 9.09119776e-01 | 8.14199555e-01 4.54419741e-01 9.09119776e-01 1 -7.10607556e-02 -4.08339143e-01 3.19817858e-01 | -7.10607556e-02 -4.08339143e-01 3.19817858e-01 2 -8.85643346e-01 3.78215733e-01 -9.24824419e-01 | -8.85643346e-01 3.78215733e-01 -9.24824419e-01 3 1.42504546e-01 -4.24296332e-01 -3.04113215e-01 | 1.42504546e-01 -4.24296332e-01 -3.04113215e-01 4 8.14199555e-01 4.54419741e-01 9.09119776e-01 | 8.14199555e-01 4.54419741e-01 9.09119776e-01 5 -7.10607556e-02 -4.08339143e-01 3.19817858e-01 | -7.10607556e-02 -4.08339143e-01 3.19817858e-01 6 -8.85643346e-01 3.78215733e-01 -9.24824419e-01 | -8.85643346e-01 3.78215733e-01 -9.24824419e-01 7 1.42504546e-01 -4.24296332e-01 -3.04113215e-01 | 1.42504546e-01 -4.24296332e-01 -3.04113215e-01 8 8.14199555e-01 4.54419741e-01 9.09119776e-01 | 8.14199555e-01 4.54419741e-01 9.09119776e-01 9 -7.10607556e-02 -4.08339143e-01 3.19817858e-01 | -7.10607556e-02 -4.08339143e-01 3.19817858e-01 10 -8.85643346e-01 3.78215733e-01 -9.24824419e-01 | -8.85643346e-01 3.78215733e-01 -9.24824419e-01 11 1.42504546e-01 -4.24296332e-01 -3.04113215e-01 | 1.42504546e-01 -4.24296332e-01 -3.04113215e-01 12 8.14199555e-01 4.54419741e-01 9.09119776e-01 | 8.14199555e-01 4.54419741e-01 9.09119776e-01 13 -7.10607556e-02 -4.08339143e-01 3.19817858e-01 | -7.10607556e-02 -4.08339143e-01 3.19817858e-01 14 -8.85643346e-01 3.78215733e-01 -9.24824419e-01 | -8.85643346e-01 3.78215733e-01 -9.24824419e-01 15 1.42504546e-01 -4.24296332e-01 -3.04113215e-01 | 1.42504546e-01 -4.24296332e-01 -3.04113215e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user13, PBC = TFF (Configuration in file "config-user13-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.7500559923760293 2^p V(r_1,...,r_N) = -1.750055992376029 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.89629152e-01 3.73872305e-01 7.59752020e-01 | -4.89629152e-01 3.73872305e-01 7.59752020e-01 1 1.68952628e-01 -6.75052179e-01 4.48012253e-01 | 1.68952628e-01 -6.75052179e-01 4.48012253e-01 2 5.86290844e-01 7.60959836e-01 -6.70007709e-01 | 5.86290844e-01 7.60959836e-01 -6.70007709e-01 3 -2.65614320e-01 -4.59779961e-01 -5.37756564e-01 | -2.65614320e-01 -4.59779961e-01 -5.37756564e-01 4 -4.89629152e-01 3.73872305e-01 7.59752020e-01 | -4.89629152e-01 3.73872305e-01 7.59752020e-01 5 1.68952628e-01 -6.75052179e-01 4.48012253e-01 | 1.68952628e-01 -6.75052179e-01 4.48012253e-01 6 5.86290844e-01 7.60959836e-01 -6.70007709e-01 | 5.86290844e-01 7.60959836e-01 -6.70007709e-01 7 -2.65614320e-01 -4.59779961e-01 -5.37756564e-01 | -2.65614320e-01 -4.59779961e-01 -5.37756564e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user13, PBC = FTT (Configuration in file "config-user13-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.9487368380488435 2^p V(r_1,...,r_N) = -3.948736838048846 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.02366905e-01 8.38295346e-02 2.11975079e-01 | 6.02366905e-01 8.38295346e-02 2.11975079e-01 1 -4.96436173e-01 -1.09845110e-01 8.71803839e-03 | -4.96436173e-01 -1.09845110e-01 8.71803839e-03 2 -9.27346388e-01 -3.40249651e-01 -5.86488666e-02 | -9.27346388e-01 -3.40249651e-01 -5.86488666e-02 3 8.21415657e-01 3.66265226e-01 -1.62044251e-01 | 8.21415657e-01 3.66265226e-01 -1.62044251e-01 4 6.02366905e-01 8.38295346e-02 2.11975079e-01 | 6.02366905e-01 8.38295346e-02 2.11975079e-01 5 -4.96436173e-01 -1.09845110e-01 8.71803839e-03 | -4.96436173e-01 -1.09845110e-01 8.71803839e-03 6 -9.27346388e-01 -3.40249651e-01 -5.86488666e-02 | -9.27346388e-01 -3.40249651e-01 -5.86488666e-02 7 8.21415657e-01 3.66265226e-01 -1.62044251e-01 | 8.21415657e-01 3.66265226e-01 -1.62044251e-01 8 6.02366905e-01 8.38295346e-02 2.11975079e-01 | 6.02366905e-01 8.38295346e-02 2.11975079e-01 9 -4.96436173e-01 -1.09845110e-01 8.71803839e-03 | -4.96436173e-01 -1.09845110e-01 8.71803839e-03 10 -9.27346388e-01 -3.40249651e-01 -5.86488666e-02 | -9.27346388e-01 -3.40249651e-01 -5.86488666e-02 11 8.21415657e-01 3.66265226e-01 -1.62044251e-01 | 8.21415657e-01 3.66265226e-01 -1.62044251e-01 12 6.02366905e-01 8.38295346e-02 2.11975079e-01 | 6.02366905e-01 8.38295346e-02 2.11975079e-01 13 -4.96436173e-01 -1.09845110e-01 8.71803839e-03 | -4.96436173e-01 -1.09845110e-01 8.71803839e-03 14 -9.27346388e-01 -3.40249651e-01 -5.86488666e-02 | -9.27346388e-01 -3.40249651e-01 -5.86488666e-02 15 8.21415657e-01 3.66265226e-01 -1.62044251e-01 | 8.21415657e-01 3.66265226e-01 -1.62044251e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user13, PBC = FTF (Configuration in file "config-user13-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.1961444369257133 2^p V(r_1,...,r_N) = -1.1961444369257137 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.47736754e-01 5.93501309e-02 2.93429415e-01 | 3.47736754e-01 5.93501309e-02 2.93429415e-01 1 -2.58910977e-01 -2.66914210e-01 4.99648812e-01 | -2.58910977e-01 -2.66914210e-01 4.99648812e-01 2 -4.45494167e-01 3.80743373e-01 -4.84284814e-01 | -4.45494167e-01 3.80743373e-01 -4.84284814e-01 3 3.56668390e-01 -1.73179294e-01 -3.08793413e-01 | 3.56668390e-01 -1.73179294e-01 -3.08793413e-01 4 3.47736754e-01 5.93501309e-02 2.93429415e-01 | 3.47736754e-01 5.93501309e-02 2.93429415e-01 5 -2.58910977e-01 -2.66914210e-01 4.99648812e-01 | -2.58910977e-01 -2.66914210e-01 4.99648812e-01 6 -4.45494167e-01 3.80743373e-01 -4.84284814e-01 | -4.45494167e-01 3.80743373e-01 -4.84284814e-01 7 3.56668390e-01 -1.73179294e-01 -3.08793413e-01 | 3.56668390e-01 -1.73179294e-01 -3.08793413e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user13, PBC = FFT (Configuration in file "config-user13-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.4601284700551707 2^p V(r_1,...,r_N) = -1.4601284700551704 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.08464912e-01 6.04927859e-01 4.77056453e-01 | 4.08464912e-01 6.04927859e-01 4.77056453e-01 1 -3.57002174e-01 -3.10239601e-01 1.24960814e-01 | -3.57002174e-01 -3.10239601e-01 1.24960814e-01 2 -5.10258580e-01 4.54509059e-01 -1.37928708e-01 | -5.10258580e-01 4.54509059e-01 -1.37928708e-01 3 4.58795842e-01 -7.49197317e-01 -4.64088559e-01 | 4.58795842e-01 -7.49197317e-01 -4.64088559e-01 4 4.08464912e-01 6.04927859e-01 4.77056453e-01 | 4.08464912e-01 6.04927859e-01 4.77056453e-01 5 -3.57002174e-01 -3.10239601e-01 1.24960814e-01 | -3.57002174e-01 -3.10239601e-01 1.24960814e-01 6 -5.10258580e-01 4.54509059e-01 -1.37928708e-01 | -5.10258580e-01 4.54509059e-01 -1.37928708e-01 7 4.58795842e-01 -7.49197317e-01 -4.64088559e-01 | 4.58795842e-01 -7.49197317e-01 -4.64088559e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user14, PBC = TTT (Configuration in file "config-user14-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.344518329223558 2^p V(r_1,...,r_N) = -10.344518329223552 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.42223035e-02 -2.04301310e-01 9.85650294e-02 | 3.42223035e-02 -2.04301310e-01 9.85650294e-02 1 -4.30256459e-01 1.92244172e-01 -2.35356269e-01 | -4.30256459e-01 1.92244172e-01 -2.35356269e-01 2 3.13776554e-01 1.19607248e-01 -6.03460231e-03 | 3.13776554e-01 1.19607248e-01 -6.03460231e-03 3 8.22576017e-02 -1.07550111e-01 1.42825842e-01 | 8.22576017e-02 -1.07550111e-01 1.42825842e-01 4 3.42223035e-02 -2.04301310e-01 9.85650294e-02 | 3.42223035e-02 -2.04301310e-01 9.85650294e-02 5 -4.30256459e-01 1.92244172e-01 -2.35356269e-01 | -4.30256459e-01 1.92244172e-01 -2.35356269e-01 6 3.13776554e-01 1.19607248e-01 -6.03460231e-03 | 3.13776554e-01 1.19607248e-01 -6.03460231e-03 7 8.22576017e-02 -1.07550111e-01 1.42825842e-01 | 8.22576017e-02 -1.07550111e-01 1.42825842e-01 8 3.42223035e-02 -2.04301310e-01 9.85650294e-02 | 3.42223035e-02 -2.04301310e-01 9.85650294e-02 9 -4.30256459e-01 1.92244172e-01 -2.35356269e-01 | -4.30256459e-01 1.92244172e-01 -2.35356269e-01 10 3.13776554e-01 1.19607248e-01 -6.03460231e-03 | 3.13776554e-01 1.19607248e-01 -6.03460231e-03 11 8.22576017e-02 -1.07550111e-01 1.42825842e-01 | 8.22576017e-02 -1.07550111e-01 1.42825842e-01 12 3.42223035e-02 -2.04301310e-01 9.85650294e-02 | 3.42223035e-02 -2.04301310e-01 9.85650294e-02 13 -4.30256459e-01 1.92244172e-01 -2.35356269e-01 | -4.30256459e-01 1.92244172e-01 -2.35356269e-01 14 3.13776554e-01 1.19607248e-01 -6.03460231e-03 | 3.13776554e-01 1.19607248e-01 -6.03460231e-03 15 8.22576017e-02 -1.07550111e-01 1.42825842e-01 | 8.22576017e-02 -1.07550111e-01 1.42825842e-01 16 3.42223035e-02 -2.04301310e-01 9.85650294e-02 | 3.42223035e-02 -2.04301310e-01 9.85650294e-02 17 -4.30256459e-01 1.92244172e-01 -2.35356269e-01 | -4.30256459e-01 1.92244172e-01 -2.35356269e-01 18 3.13776554e-01 1.19607248e-01 -6.03460231e-03 | 3.13776554e-01 1.19607248e-01 -6.03460231e-03 19 8.22576017e-02 -1.07550111e-01 1.42825842e-01 | 8.22576017e-02 -1.07550111e-01 1.42825842e-01 20 3.42223035e-02 -2.04301310e-01 9.85650294e-02 | 3.42223035e-02 -2.04301310e-01 9.85650294e-02 21 -4.30256459e-01 1.92244172e-01 -2.35356269e-01 | -4.30256459e-01 1.92244172e-01 -2.35356269e-01 22 3.13776554e-01 1.19607248e-01 -6.03460231e-03 | 3.13776554e-01 1.19607248e-01 -6.03460231e-03 23 8.22576017e-02 -1.07550111e-01 1.42825842e-01 | 8.22576017e-02 -1.07550111e-01 1.42825842e-01 24 3.42223035e-02 -2.04301310e-01 9.85650294e-02 | 3.42223035e-02 -2.04301310e-01 9.85650294e-02 25 -4.30256459e-01 1.92244172e-01 -2.35356269e-01 | -4.30256459e-01 1.92244172e-01 -2.35356269e-01 26 3.13776554e-01 1.19607248e-01 -6.03460231e-03 | 3.13776554e-01 1.19607248e-01 -6.03460231e-03 27 8.22576017e-02 -1.07550111e-01 1.42825842e-01 | 8.22576017e-02 -1.07550111e-01 1.42825842e-01 28 3.42223035e-02 -2.04301310e-01 9.85650294e-02 | 3.42223035e-02 -2.04301310e-01 9.85650294e-02 29 -4.30256459e-01 1.92244172e-01 -2.35356269e-01 | -4.30256459e-01 1.92244172e-01 -2.35356269e-01 30 3.13776554e-01 1.19607248e-01 -6.03460231e-03 | 3.13776554e-01 1.19607248e-01 -6.03460231e-03 31 8.22576017e-02 -1.07550111e-01 1.42825842e-01 | 8.22576017e-02 -1.07550111e-01 1.42825842e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user14, PBC = TTF (Configuration in file "config-user14-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.416508185809167 2^p V(r_1,...,r_N) = -4.416508185809173 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.59577433e-01 1.13880141e-01 5.62209076e-01 | 2.59577433e-01 1.13880141e-01 5.62209076e-01 1 -5.96293722e-01 -2.47266575e-01 8.65159466e-01 | -5.96293722e-01 -2.47266575e-01 8.65159466e-01 2 -2.73836669e-01 2.96933336e-01 -6.55185274e-01 | -2.73836669e-01 2.96933336e-01 -6.55185274e-01 3 6.10552958e-01 -1.63546902e-01 -7.72183268e-01 | 6.10552958e-01 -1.63546902e-01 -7.72183268e-01 4 2.59577433e-01 1.13880141e-01 5.62209076e-01 | 2.59577433e-01 1.13880141e-01 5.62209076e-01 5 -5.96293722e-01 -2.47266575e-01 8.65159466e-01 | -5.96293722e-01 -2.47266575e-01 8.65159466e-01 6 -2.73836669e-01 2.96933336e-01 -6.55185274e-01 | -2.73836669e-01 2.96933336e-01 -6.55185274e-01 7 6.10552958e-01 -1.63546902e-01 -7.72183268e-01 | 6.10552958e-01 -1.63546902e-01 -7.72183268e-01 8 2.59577433e-01 1.13880141e-01 5.62209076e-01 | 2.59577433e-01 1.13880141e-01 5.62209076e-01 9 -5.96293722e-01 -2.47266575e-01 8.65159466e-01 | -5.96293722e-01 -2.47266575e-01 8.65159466e-01 10 -2.73836669e-01 2.96933336e-01 -6.55185274e-01 | -2.73836669e-01 2.96933336e-01 -6.55185274e-01 11 6.10552958e-01 -1.63546902e-01 -7.72183268e-01 | 6.10552958e-01 -1.63546902e-01 -7.72183268e-01 12 2.59577433e-01 1.13880141e-01 5.62209076e-01 | 2.59577433e-01 1.13880141e-01 5.62209076e-01 13 -5.96293722e-01 -2.47266575e-01 8.65159466e-01 | -5.96293722e-01 -2.47266575e-01 8.65159466e-01 14 -2.73836669e-01 2.96933336e-01 -6.55185274e-01 | -2.73836669e-01 2.96933336e-01 -6.55185274e-01 15 6.10552958e-01 -1.63546902e-01 -7.72183268e-01 | 6.10552958e-01 -1.63546902e-01 -7.72183268e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user14, PBC = TFT (Configuration in file "config-user14-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.371703567177818 2^p V(r_1,...,r_N) = -4.371703567177817 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.30515015e-01 5.51379706e-01 -3.00974899e-01 | 2.30515015e-01 5.51379706e-01 -3.00974899e-01 1 -4.24457556e-01 -5.47152974e-01 -3.92097248e-01 | -4.24457556e-01 -5.47152974e-01 -3.92097248e-01 2 -4.83802414e-01 7.98458088e-01 2.33117181e-01 | -4.83802414e-01 7.98458088e-01 2.33117181e-01 3 6.77744955e-01 -8.02684819e-01 4.59954966e-01 | 6.77744955e-01 -8.02684819e-01 4.59954966e-01 4 2.30515015e-01 5.51379706e-01 -3.00974899e-01 | 2.30515015e-01 5.51379706e-01 -3.00974899e-01 5 -4.24457556e-01 -5.47152974e-01 -3.92097248e-01 | -4.24457556e-01 -5.47152974e-01 -3.92097248e-01 6 -4.83802414e-01 7.98458088e-01 2.33117181e-01 | -4.83802414e-01 7.98458088e-01 2.33117181e-01 7 6.77744955e-01 -8.02684819e-01 4.59954966e-01 | 6.77744955e-01 -8.02684819e-01 4.59954966e-01 8 2.30515015e-01 5.51379706e-01 -3.00974899e-01 | 2.30515015e-01 5.51379706e-01 -3.00974899e-01 9 -4.24457556e-01 -5.47152974e-01 -3.92097248e-01 | -4.24457556e-01 -5.47152974e-01 -3.92097248e-01 10 -4.83802414e-01 7.98458088e-01 2.33117181e-01 | -4.83802414e-01 7.98458088e-01 2.33117181e-01 11 6.77744955e-01 -8.02684819e-01 4.59954966e-01 | 6.77744955e-01 -8.02684819e-01 4.59954966e-01 12 2.30515015e-01 5.51379706e-01 -3.00974899e-01 | 2.30515015e-01 5.51379706e-01 -3.00974899e-01 13 -4.24457556e-01 -5.47152974e-01 -3.92097248e-01 | -4.24457556e-01 -5.47152974e-01 -3.92097248e-01 14 -4.83802414e-01 7.98458088e-01 2.33117181e-01 | -4.83802414e-01 7.98458088e-01 2.33117181e-01 15 6.77744955e-01 -8.02684819e-01 4.59954966e-01 | 6.77744955e-01 -8.02684819e-01 4.59954966e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user14, PBC = TFF (Configuration in file "config-user14-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.406633558363336 2^p V(r_1,...,r_N) = -1.4066335583633354 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.17932410e-01 6.59661610e-01 3.11708517e-01 | 4.17932410e-01 6.59661610e-01 3.11708517e-01 1 -4.43494457e-01 -6.35631690e-01 4.69056221e-01 | -4.43494457e-01 -6.35631690e-01 4.69056221e-01 2 -5.87250142e-02 3.36033332e-01 -4.45693197e-01 | -5.87250142e-02 3.36033332e-01 -4.45693197e-01 3 8.42870614e-02 -3.60063251e-01 -3.35071542e-01 | 8.42870614e-02 -3.60063251e-01 -3.35071542e-01 4 4.17932410e-01 6.59661610e-01 3.11708517e-01 | 4.17932410e-01 6.59661610e-01 3.11708517e-01 5 -4.43494457e-01 -6.35631690e-01 4.69056221e-01 | -4.43494457e-01 -6.35631690e-01 4.69056221e-01 6 -5.87250142e-02 3.36033332e-01 -4.45693197e-01 | -5.87250142e-02 3.36033332e-01 -4.45693197e-01 7 8.42870614e-02 -3.60063251e-01 -3.35071542e-01 | 8.42870614e-02 -3.60063251e-01 -3.35071542e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user14, PBC = FTT (Configuration in file "config-user14-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.3225031416577755 2^p V(r_1,...,r_N) = -5.322503141657777 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.64981995e-01 1.75860289e-01 -1.42523869e-01 | 6.64981995e-01 1.75860289e-01 -1.42523869e-01 1 -9.30783479e-01 -2.35625621e-01 6.87429091e-01 | -9.30783479e-01 -2.35625621e-01 6.87429091e-01 2 -9.03471948e-01 5.29251511e-01 -8.80745334e-02 | -9.03471948e-01 5.29251511e-01 -8.80745334e-02 3 1.16927343e+00 -4.69486179e-01 -4.56830689e-01 | 1.16927343e+00 -4.69486179e-01 -4.56830689e-01 4 6.64981995e-01 1.75860289e-01 -1.42523869e-01 | 6.64981995e-01 1.75860289e-01 -1.42523869e-01 5 -9.30783479e-01 -2.35625621e-01 6.87429091e-01 | -9.30783479e-01 -2.35625621e-01 6.87429091e-01 6 -9.03471948e-01 5.29251511e-01 -8.80745334e-02 | -9.03471948e-01 5.29251511e-01 -8.80745334e-02 7 1.16927343e+00 -4.69486179e-01 -4.56830689e-01 | 1.16927343e+00 -4.69486179e-01 -4.56830689e-01 8 6.64981995e-01 1.75860289e-01 -1.42523869e-01 | 6.64981995e-01 1.75860289e-01 -1.42523869e-01 9 -9.30783479e-01 -2.35625621e-01 6.87429091e-01 | -9.30783479e-01 -2.35625621e-01 6.87429091e-01 10 -9.03471948e-01 5.29251511e-01 -8.80745334e-02 | -9.03471948e-01 5.29251511e-01 -8.80745334e-02 11 1.16927343e+00 -4.69486179e-01 -4.56830689e-01 | 1.16927343e+00 -4.69486179e-01 -4.56830689e-01 12 6.64981995e-01 1.75860289e-01 -1.42523869e-01 | 6.64981995e-01 1.75860289e-01 -1.42523869e-01 13 -9.30783479e-01 -2.35625621e-01 6.87429091e-01 | -9.30783479e-01 -2.35625621e-01 6.87429091e-01 14 -9.03471948e-01 5.29251511e-01 -8.80745334e-02 | -9.03471948e-01 5.29251511e-01 -8.80745334e-02 15 1.16927343e+00 -4.69486179e-01 -4.56830689e-01 | 1.16927343e+00 -4.69486179e-01 -4.56830689e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user14, PBC = FTF (Configuration in file "config-user14-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.017005282230683 2^p V(r_1,...,r_N) = -2.0170052822306834 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.60236749e-01 -7.31714946e-02 8.01293494e-01 | 8.60236749e-01 -7.31714946e-02 8.01293494e-01 1 -5.59265286e-01 -3.94051829e-01 6.51055871e-01 | -5.59265286e-01 -3.94051829e-01 6.51055871e-01 2 -8.02728753e-01 8.17657292e-02 -8.00288885e-01 | -8.02728753e-01 8.17657292e-02 -8.00288885e-01 3 5.01757291e-01 3.85457595e-01 -6.52060480e-01 | 5.01757291e-01 3.85457595e-01 -6.52060480e-01 4 8.60236749e-01 -7.31714946e-02 8.01293494e-01 | 8.60236749e-01 -7.31714946e-02 8.01293494e-01 5 -5.59265286e-01 -3.94051829e-01 6.51055871e-01 | -5.59265286e-01 -3.94051829e-01 6.51055871e-01 6 -8.02728753e-01 8.17657292e-02 -8.00288885e-01 | -8.02728753e-01 8.17657292e-02 -8.00288885e-01 7 5.01757291e-01 3.85457595e-01 -6.52060480e-01 | 5.01757291e-01 3.85457595e-01 -6.52060480e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user14, PBC = FFT (Configuration in file "config-user14-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.7086117530767793 2^p V(r_1,...,r_N) = -1.708611753076779 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.35457707e-01 4.25264009e-01 3.35489349e-01 | 7.35457707e-01 4.25264009e-01 3.35489349e-01 1 -6.24391423e-01 -4.53392551e-01 -2.04953391e-01 | -6.24391423e-01 -4.53392551e-01 -2.04953391e-01 2 -7.92820681e-01 4.34952211e-01 -3.64627465e-01 | -7.92820681e-01 4.34952211e-01 -3.64627465e-01 3 6.81754396e-01 -4.06823669e-01 2.34091507e-01 | 6.81754396e-01 -4.06823669e-01 2.34091507e-01 4 7.35457707e-01 4.25264009e-01 3.35489349e-01 | 7.35457707e-01 4.25264009e-01 3.35489349e-01 5 -6.24391423e-01 -4.53392551e-01 -2.04953391e-01 | -6.24391423e-01 -4.53392551e-01 -2.04953391e-01 6 -7.92820681e-01 4.34952211e-01 -3.64627465e-01 | -7.92820681e-01 4.34952211e-01 -3.64627465e-01 7 6.81754396e-01 -4.06823669e-01 2.34091507e-01 | 6.81754396e-01 -4.06823669e-01 2.34091507e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user15, PBC = TTT (Configuration in file "config-user15-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -12.736452027575544 2^p V(r_1,...,r_N) = -12.736452027575512 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.10931116e+00 3.00290259e-01 -1.05999787e+00 | 1.10931116e+00 3.00290259e-01 -1.05999787e+00 1 -4.70449416e-01 -6.42850083e-01 -5.04201160e-01 | -4.70449416e-01 -6.42850083e-01 -5.04201160e-01 2 -9.11874038e-01 4.00882296e-01 1.28047445e+00 | -9.11874038e-01 4.00882296e-01 1.28047445e+00 3 2.73012296e-01 -5.83224724e-02 2.83724578e-01 | 2.73012296e-01 -5.83224724e-02 2.83724578e-01 4 1.10931116e+00 3.00290259e-01 -1.05999787e+00 | 1.10931116e+00 3.00290259e-01 -1.05999787e+00 5 -4.70449416e-01 -6.42850083e-01 -5.04201160e-01 | -4.70449416e-01 -6.42850083e-01 -5.04201160e-01 6 -9.11874038e-01 4.00882296e-01 1.28047445e+00 | -9.11874038e-01 4.00882296e-01 1.28047445e+00 7 2.73012296e-01 -5.83224724e-02 2.83724578e-01 | 2.73012296e-01 -5.83224724e-02 2.83724578e-01 8 1.10931116e+00 3.00290259e-01 -1.05999787e+00 | 1.10931116e+00 3.00290259e-01 -1.05999787e+00 9 -4.70449416e-01 -6.42850083e-01 -5.04201160e-01 | -4.70449416e-01 -6.42850083e-01 -5.04201160e-01 10 -9.11874038e-01 4.00882296e-01 1.28047445e+00 | -9.11874038e-01 4.00882296e-01 1.28047445e+00 11 2.73012296e-01 -5.83224724e-02 2.83724578e-01 | 2.73012296e-01 -5.83224724e-02 2.83724578e-01 12 1.10931116e+00 3.00290259e-01 -1.05999787e+00 | 1.10931116e+00 3.00290259e-01 -1.05999787e+00 13 -4.70449416e-01 -6.42850083e-01 -5.04201160e-01 | -4.70449416e-01 -6.42850083e-01 -5.04201160e-01 14 -9.11874038e-01 4.00882296e-01 1.28047445e+00 | -9.11874038e-01 4.00882296e-01 1.28047445e+00 15 2.73012296e-01 -5.83224724e-02 2.83724578e-01 | 2.73012296e-01 -5.83224724e-02 2.83724578e-01 16 1.10931116e+00 3.00290259e-01 -1.05999787e+00 | 1.10931116e+00 3.00290259e-01 -1.05999787e+00 17 -4.70449416e-01 -6.42850083e-01 -5.04201160e-01 | -4.70449416e-01 -6.42850083e-01 -5.04201160e-01 18 -9.11874038e-01 4.00882296e-01 1.28047445e+00 | -9.11874038e-01 4.00882296e-01 1.28047445e+00 19 2.73012296e-01 -5.83224724e-02 2.83724578e-01 | 2.73012296e-01 -5.83224724e-02 2.83724578e-01 20 1.10931116e+00 3.00290259e-01 -1.05999787e+00 | 1.10931116e+00 3.00290259e-01 -1.05999787e+00 21 -4.70449416e-01 -6.42850083e-01 -5.04201160e-01 | -4.70449416e-01 -6.42850083e-01 -5.04201160e-01 22 -9.11874038e-01 4.00882296e-01 1.28047445e+00 | -9.11874038e-01 4.00882296e-01 1.28047445e+00 23 2.73012296e-01 -5.83224724e-02 2.83724578e-01 | 2.73012296e-01 -5.83224724e-02 2.83724578e-01 24 1.10931116e+00 3.00290259e-01 -1.05999787e+00 | 1.10931116e+00 3.00290259e-01 -1.05999787e+00 25 -4.70449416e-01 -6.42850083e-01 -5.04201160e-01 | -4.70449416e-01 -6.42850083e-01 -5.04201160e-01 26 -9.11874038e-01 4.00882296e-01 1.28047445e+00 | -9.11874038e-01 4.00882296e-01 1.28047445e+00 27 2.73012296e-01 -5.83224724e-02 2.83724578e-01 | 2.73012296e-01 -5.83224724e-02 2.83724578e-01 28 1.10931116e+00 3.00290259e-01 -1.05999787e+00 | 1.10931116e+00 3.00290259e-01 -1.05999787e+00 29 -4.70449416e-01 -6.42850083e-01 -5.04201160e-01 | -4.70449416e-01 -6.42850083e-01 -5.04201160e-01 30 -9.11874038e-01 4.00882296e-01 1.28047445e+00 | -9.11874038e-01 4.00882296e-01 1.28047445e+00 31 2.73012296e-01 -5.83224724e-02 2.83724578e-01 | 2.73012296e-01 -5.83224724e-02 2.83724578e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user15, PBC = TTF (Configuration in file "config-user15-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.4058572578324355 2^p V(r_1,...,r_N) = -4.40585725783244 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.50103432e-01 -1.72517827e-01 7.57130111e-01 | -4.50103432e-01 -1.72517827e-01 7.57130111e-01 1 1.56770249e-01 5.04210178e-01 7.47433349e-01 | 1.56770249e-01 5.04210178e-01 7.47433349e-01 2 4.49123927e-01 -3.67761972e-01 -1.00578044e+00 | 4.49123927e-01 -3.67761972e-01 -1.00578044e+00 3 -1.55790744e-01 3.60696198e-02 -4.98783022e-01 | -1.55790744e-01 3.60696198e-02 -4.98783022e-01 4 -4.50103432e-01 -1.72517827e-01 7.57130111e-01 | -4.50103432e-01 -1.72517827e-01 7.57130111e-01 5 1.56770249e-01 5.04210178e-01 7.47433349e-01 | 1.56770249e-01 5.04210178e-01 7.47433349e-01 6 4.49123927e-01 -3.67761972e-01 -1.00578044e+00 | 4.49123927e-01 -3.67761972e-01 -1.00578044e+00 7 -1.55790744e-01 3.60696198e-02 -4.98783022e-01 | -1.55790744e-01 3.60696198e-02 -4.98783022e-01 8 -4.50103432e-01 -1.72517827e-01 7.57130111e-01 | -4.50103432e-01 -1.72517827e-01 7.57130111e-01 9 1.56770249e-01 5.04210178e-01 7.47433349e-01 | 1.56770249e-01 5.04210178e-01 7.47433349e-01 10 4.49123927e-01 -3.67761972e-01 -1.00578044e+00 | 4.49123927e-01 -3.67761972e-01 -1.00578044e+00 11 -1.55790744e-01 3.60696198e-02 -4.98783022e-01 | -1.55790744e-01 3.60696198e-02 -4.98783022e-01 12 -4.50103432e-01 -1.72517827e-01 7.57130111e-01 | -4.50103432e-01 -1.72517827e-01 7.57130111e-01 13 1.56770249e-01 5.04210178e-01 7.47433349e-01 | 1.56770249e-01 5.04210178e-01 7.47433349e-01 14 4.49123927e-01 -3.67761972e-01 -1.00578044e+00 | 4.49123927e-01 -3.67761972e-01 -1.00578044e+00 15 -1.55790744e-01 3.60696198e-02 -4.98783022e-01 | -1.55790744e-01 3.60696198e-02 -4.98783022e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user15, PBC = TFT (Configuration in file "config-user15-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.063518587714045 2^p V(r_1,...,r_N) = -5.063518587714047 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.87901857e-01 5.67110012e-01 -5.01544887e-01 | 5.87901857e-01 5.67110012e-01 -5.01544887e-01 1 2.62075664e-01 -5.26162658e-01 1.90597418e-01 | 2.62075664e-01 -5.26162658e-01 1.90597418e-01 2 -9.06899281e-01 6.67432635e-01 6.29107110e-01 | -9.06899281e-01 6.67432635e-01 6.29107110e-01 3 5.69217592e-02 -7.08379989e-01 -3.18159641e-01 | 5.69217592e-02 -7.08379989e-01 -3.18159641e-01 4 5.87901857e-01 5.67110012e-01 -5.01544887e-01 | 5.87901857e-01 5.67110012e-01 -5.01544887e-01 5 2.62075664e-01 -5.26162658e-01 1.90597418e-01 | 2.62075664e-01 -5.26162658e-01 1.90597418e-01 6 -9.06899281e-01 6.67432635e-01 6.29107110e-01 | -9.06899281e-01 6.67432635e-01 6.29107110e-01 7 5.69217592e-02 -7.08379989e-01 -3.18159641e-01 | 5.69217592e-02 -7.08379989e-01 -3.18159641e-01 8 5.87901857e-01 5.67110012e-01 -5.01544887e-01 | 5.87901857e-01 5.67110012e-01 -5.01544887e-01 9 2.62075664e-01 -5.26162658e-01 1.90597418e-01 | 2.62075664e-01 -5.26162658e-01 1.90597418e-01 10 -9.06899281e-01 6.67432635e-01 6.29107110e-01 | -9.06899281e-01 6.67432635e-01 6.29107110e-01 11 5.69217592e-02 -7.08379989e-01 -3.18159641e-01 | 5.69217592e-02 -7.08379989e-01 -3.18159641e-01 12 5.87901857e-01 5.67110012e-01 -5.01544887e-01 | 5.87901857e-01 5.67110012e-01 -5.01544887e-01 13 2.62075664e-01 -5.26162658e-01 1.90597418e-01 | 2.62075664e-01 -5.26162658e-01 1.90597418e-01 14 -9.06899281e-01 6.67432635e-01 6.29107110e-01 | -9.06899281e-01 6.67432635e-01 6.29107110e-01 15 5.69217592e-02 -7.08379989e-01 -3.18159641e-01 | 5.69217592e-02 -7.08379989e-01 -3.18159641e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user15, PBC = TFF (Configuration in file "config-user15-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.3463890311658837 2^p V(r_1,...,r_N) = -1.3463890311658842 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.13135614e-01 3.74393659e-01 2.24902523e-01 | 1.13135614e-01 3.74393659e-01 2.24902523e-01 1 -6.22584500e-01 -1.65911748e-01 7.68939678e-01 | -6.22584500e-01 -1.65911748e-01 7.68939678e-01 2 -8.99933861e-02 2.89310159e-01 -3.18303803e-01 | -8.99933861e-02 2.89310159e-01 -3.18303803e-01 3 5.99442273e-01 -4.97792070e-01 -6.75538398e-01 | 5.99442273e-01 -4.97792070e-01 -6.75538398e-01 4 1.13135614e-01 3.74393659e-01 2.24902523e-01 | 1.13135614e-01 3.74393659e-01 2.24902523e-01 5 -6.22584500e-01 -1.65911748e-01 7.68939678e-01 | -6.22584500e-01 -1.65911748e-01 7.68939678e-01 6 -8.99933861e-02 2.89310159e-01 -3.18303803e-01 | -8.99933861e-02 2.89310159e-01 -3.18303803e-01 7 5.99442273e-01 -4.97792070e-01 -6.75538398e-01 | 5.99442273e-01 -4.97792070e-01 -6.75538398e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user15, PBC = FTT (Configuration in file "config-user15-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.814083274848324 2^p V(r_1,...,r_N) = -3.814083274848326 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.77280863e-01 -6.18552066e-01 5.29319493e-01 | 4.77280863e-01 -6.18552066e-01 5.29319493e-01 1 -5.28016598e-01 1.10171092e-02 1.92044445e-01 | -5.28016598e-01 1.10171092e-02 1.92044445e-01 2 -3.70038202e-01 1.78049060e-01 -1.79034079e-01 | -3.70038202e-01 1.78049060e-01 -1.79034079e-01 3 4.20773936e-01 4.29485897e-01 -5.42329858e-01 | 4.20773936e-01 4.29485897e-01 -5.42329858e-01 4 4.77280863e-01 -6.18552066e-01 5.29319493e-01 | 4.77280863e-01 -6.18552066e-01 5.29319493e-01 5 -5.28016598e-01 1.10171092e-02 1.92044445e-01 | -5.28016598e-01 1.10171092e-02 1.92044445e-01 6 -3.70038202e-01 1.78049060e-01 -1.79034079e-01 | -3.70038202e-01 1.78049060e-01 -1.79034079e-01 7 4.20773936e-01 4.29485897e-01 -5.42329858e-01 | 4.20773936e-01 4.29485897e-01 -5.42329858e-01 8 4.77280863e-01 -6.18552066e-01 5.29319493e-01 | 4.77280863e-01 -6.18552066e-01 5.29319493e-01 9 -5.28016598e-01 1.10171092e-02 1.92044445e-01 | -5.28016598e-01 1.10171092e-02 1.92044445e-01 10 -3.70038202e-01 1.78049060e-01 -1.79034079e-01 | -3.70038202e-01 1.78049060e-01 -1.79034079e-01 11 4.20773936e-01 4.29485897e-01 -5.42329858e-01 | 4.20773936e-01 4.29485897e-01 -5.42329858e-01 12 4.77280863e-01 -6.18552066e-01 5.29319493e-01 | 4.77280863e-01 -6.18552066e-01 5.29319493e-01 13 -5.28016598e-01 1.10171092e-02 1.92044445e-01 | -5.28016598e-01 1.10171092e-02 1.92044445e-01 14 -3.70038202e-01 1.78049060e-01 -1.79034079e-01 | -3.70038202e-01 1.78049060e-01 -1.79034079e-01 15 4.20773936e-01 4.29485897e-01 -5.42329858e-01 | 4.20773936e-01 4.29485897e-01 -5.42329858e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user15, PBC = FTF (Configuration in file "config-user15-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.8285806772101285 2^p V(r_1,...,r_N) = -0.8285806772101286 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.16506910e-01 1.13584773e-01 2.09096718e-01 | 3.16506910e-01 1.13584773e-01 2.09096718e-01 1 -2.97509251e-01 -1.45921052e-01 1.45215628e-01 | -2.97509251e-01 -1.45921052e-01 1.45215628e-01 2 -3.17355714e-01 -5.18540479e-02 -2.12728045e-01 | -3.17355714e-01 -5.18540479e-02 -2.12728045e-01 3 2.98358055e-01 8.41903270e-02 -1.41584301e-01 | 2.98358055e-01 8.41903270e-02 -1.41584301e-01 4 3.16506910e-01 1.13584773e-01 2.09096718e-01 | 3.16506910e-01 1.13584773e-01 2.09096718e-01 5 -2.97509251e-01 -1.45921052e-01 1.45215628e-01 | -2.97509251e-01 -1.45921052e-01 1.45215628e-01 6 -3.17355714e-01 -5.18540479e-02 -2.12728045e-01 | -3.17355714e-01 -5.18540479e-02 -2.12728045e-01 7 2.98358055e-01 8.41903270e-02 -1.41584301e-01 | 2.98358055e-01 8.41903270e-02 -1.41584301e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user15, PBC = FFT (Configuration in file "config-user15-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.1880447967051775 2^p V(r_1,...,r_N) = -1.1880447967051777 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.20555228e-01 4.25835730e-01 9.96395332e-02 | 3.20555228e-01 4.25835730e-01 9.96395332e-02 1 -2.55065689e-01 -3.22714795e-01 -7.78358771e-02 | -2.55065689e-01 -3.22714795e-01 -7.78358771e-02 2 -3.83922321e-01 3.97145715e-01 1.48813735e-01 | -3.83922321e-01 3.97145715e-01 1.48813735e-01 3 3.18432782e-01 -5.00266649e-01 -1.70617391e-01 | 3.18432782e-01 -5.00266649e-01 -1.70617391e-01 4 3.20555228e-01 4.25835730e-01 9.96395332e-02 | 3.20555228e-01 4.25835730e-01 9.96395332e-02 5 -2.55065689e-01 -3.22714795e-01 -7.78358771e-02 | -2.55065689e-01 -3.22714795e-01 -7.78358771e-02 6 -3.83922321e-01 3.97145715e-01 1.48813735e-01 | -3.83922321e-01 3.97145715e-01 1.48813735e-01 7 3.18432782e-01 -5.00266649e-01 -1.70617391e-01 | 3.18432782e-01 -5.00266649e-01 -1.70617391e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user16, PBC = TTT (Configuration in file "config-user16-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.40380829964482 2^p V(r_1,...,r_N) = -10.403808299644789 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.97009001e-01 1.11391783e-01 -5.40723021e-01 | 1.97009001e-01 1.11391783e-01 -5.40723021e-01 1 -1.70247493e-01 -7.09867118e-03 -2.16901738e-01 | -1.70247493e-01 -7.09867118e-03 -2.16901738e-01 2 -3.55996031e-01 1.47427241e-01 4.53073318e-01 | -3.55996031e-01 1.47427241e-01 4.53073318e-01 3 3.29234523e-01 -2.51720353e-01 3.04551441e-01 | 3.29234523e-01 -2.51720353e-01 3.04551441e-01 4 1.97009001e-01 1.11391783e-01 -5.40723021e-01 | 1.97009001e-01 1.11391783e-01 -5.40723021e-01 5 -1.70247493e-01 -7.09867118e-03 -2.16901738e-01 | -1.70247493e-01 -7.09867118e-03 -2.16901738e-01 6 -3.55996031e-01 1.47427241e-01 4.53073318e-01 | -3.55996031e-01 1.47427241e-01 4.53073318e-01 7 3.29234523e-01 -2.51720353e-01 3.04551441e-01 | 3.29234523e-01 -2.51720353e-01 3.04551441e-01 8 1.97009001e-01 1.11391783e-01 -5.40723021e-01 | 1.97009001e-01 1.11391783e-01 -5.40723021e-01 9 -1.70247493e-01 -7.09867118e-03 -2.16901738e-01 | -1.70247493e-01 -7.09867118e-03 -2.16901738e-01 10 -3.55996031e-01 1.47427241e-01 4.53073318e-01 | -3.55996031e-01 1.47427241e-01 4.53073318e-01 11 3.29234523e-01 -2.51720353e-01 3.04551441e-01 | 3.29234523e-01 -2.51720353e-01 3.04551441e-01 12 1.97009001e-01 1.11391783e-01 -5.40723021e-01 | 1.97009001e-01 1.11391783e-01 -5.40723021e-01 13 -1.70247493e-01 -7.09867118e-03 -2.16901738e-01 | -1.70247493e-01 -7.09867118e-03 -2.16901738e-01 14 -3.55996031e-01 1.47427241e-01 4.53073318e-01 | -3.55996031e-01 1.47427241e-01 4.53073318e-01 15 3.29234523e-01 -2.51720353e-01 3.04551441e-01 | 3.29234523e-01 -2.51720353e-01 3.04551441e-01 16 1.97009001e-01 1.11391783e-01 -5.40723021e-01 | 1.97009001e-01 1.11391783e-01 -5.40723021e-01 17 -1.70247493e-01 -7.09867118e-03 -2.16901738e-01 | -1.70247493e-01 -7.09867118e-03 -2.16901738e-01 18 -3.55996031e-01 1.47427241e-01 4.53073318e-01 | -3.55996031e-01 1.47427241e-01 4.53073318e-01 19 3.29234523e-01 -2.51720353e-01 3.04551441e-01 | 3.29234523e-01 -2.51720353e-01 3.04551441e-01 20 1.97009001e-01 1.11391783e-01 -5.40723021e-01 | 1.97009001e-01 1.11391783e-01 -5.40723021e-01 21 -1.70247493e-01 -7.09867118e-03 -2.16901738e-01 | -1.70247493e-01 -7.09867118e-03 -2.16901738e-01 22 -3.55996031e-01 1.47427241e-01 4.53073318e-01 | -3.55996031e-01 1.47427241e-01 4.53073318e-01 23 3.29234523e-01 -2.51720353e-01 3.04551441e-01 | 3.29234523e-01 -2.51720353e-01 3.04551441e-01 24 1.97009001e-01 1.11391783e-01 -5.40723021e-01 | 1.97009001e-01 1.11391783e-01 -5.40723021e-01 25 -1.70247493e-01 -7.09867118e-03 -2.16901738e-01 | -1.70247493e-01 -7.09867118e-03 -2.16901738e-01 26 -3.55996031e-01 1.47427241e-01 4.53073318e-01 | -3.55996031e-01 1.47427241e-01 4.53073318e-01 27 3.29234523e-01 -2.51720353e-01 3.04551441e-01 | 3.29234523e-01 -2.51720353e-01 3.04551441e-01 28 1.97009001e-01 1.11391783e-01 -5.40723021e-01 | 1.97009001e-01 1.11391783e-01 -5.40723021e-01 29 -1.70247493e-01 -7.09867118e-03 -2.16901738e-01 | -1.70247493e-01 -7.09867118e-03 -2.16901738e-01 30 -3.55996031e-01 1.47427241e-01 4.53073318e-01 | -3.55996031e-01 1.47427241e-01 4.53073318e-01 31 3.29234523e-01 -2.51720353e-01 3.04551441e-01 | 3.29234523e-01 -2.51720353e-01 3.04551441e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user16, PBC = TTF (Configuration in file "config-user16-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.786639509263892 2^p V(r_1,...,r_N) = -4.786639509263892 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.18463358e-01 6.63965560e-01 5.45794710e-01 | 4.18463358e-01 6.63965560e-01 5.45794710e-01 1 -4.63816409e-01 -6.54477809e-01 6.52255716e-01 | -4.63816409e-01 -6.54477809e-01 6.52255716e-01 2 2.17585118e-01 2.21362430e-01 -6.29353181e-01 | 2.17585118e-01 2.21362430e-01 -6.29353181e-01 3 -1.72232067e-01 -2.30850181e-01 -5.68697246e-01 | -1.72232067e-01 -2.30850181e-01 -5.68697246e-01 4 4.18463358e-01 6.63965560e-01 5.45794710e-01 | 4.18463358e-01 6.63965560e-01 5.45794710e-01 5 -4.63816409e-01 -6.54477809e-01 6.52255716e-01 | -4.63816409e-01 -6.54477809e-01 6.52255716e-01 6 2.17585118e-01 2.21362430e-01 -6.29353181e-01 | 2.17585118e-01 2.21362430e-01 -6.29353181e-01 7 -1.72232067e-01 -2.30850181e-01 -5.68697246e-01 | -1.72232067e-01 -2.30850181e-01 -5.68697246e-01 8 4.18463358e-01 6.63965560e-01 5.45794710e-01 | 4.18463358e-01 6.63965560e-01 5.45794710e-01 9 -4.63816409e-01 -6.54477809e-01 6.52255716e-01 | -4.63816409e-01 -6.54477809e-01 6.52255716e-01 10 2.17585118e-01 2.21362430e-01 -6.29353181e-01 | 2.17585118e-01 2.21362430e-01 -6.29353181e-01 11 -1.72232067e-01 -2.30850181e-01 -5.68697246e-01 | -1.72232067e-01 -2.30850181e-01 -5.68697246e-01 12 4.18463358e-01 6.63965560e-01 5.45794710e-01 | 4.18463358e-01 6.63965560e-01 5.45794710e-01 13 -4.63816409e-01 -6.54477809e-01 6.52255716e-01 | -4.63816409e-01 -6.54477809e-01 6.52255716e-01 14 2.17585118e-01 2.21362430e-01 -6.29353181e-01 | 2.17585118e-01 2.21362430e-01 -6.29353181e-01 15 -1.72232067e-01 -2.30850181e-01 -5.68697246e-01 | -1.72232067e-01 -2.30850181e-01 -5.68697246e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user16, PBC = TFT (Configuration in file "config-user16-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.494883828869065 2^p V(r_1,...,r_N) = -5.494883828869066 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.75420571e-01 9.90820109e-01 4.28586003e-01 | 3.75420571e-01 9.90820109e-01 4.28586003e-01 1 -3.83855577e-01 -1.09488166e+00 -5.75597266e-01 | -3.83855577e-01 -1.09488166e+00 -5.75597266e-01 2 -3.85313411e-01 1.24109986e+00 4.69487305e-01 | -3.85313411e-01 1.24109986e+00 4.69487305e-01 3 3.93748417e-01 -1.13703831e+00 -3.22476041e-01 | 3.93748417e-01 -1.13703831e+00 -3.22476041e-01 4 3.75420571e-01 9.90820109e-01 4.28586003e-01 | 3.75420571e-01 9.90820109e-01 4.28586003e-01 5 -3.83855577e-01 -1.09488166e+00 -5.75597266e-01 | -3.83855577e-01 -1.09488166e+00 -5.75597266e-01 6 -3.85313411e-01 1.24109986e+00 4.69487305e-01 | -3.85313411e-01 1.24109986e+00 4.69487305e-01 7 3.93748417e-01 -1.13703831e+00 -3.22476041e-01 | 3.93748417e-01 -1.13703831e+00 -3.22476041e-01 8 3.75420571e-01 9.90820109e-01 4.28586003e-01 | 3.75420571e-01 9.90820109e-01 4.28586003e-01 9 -3.83855577e-01 -1.09488166e+00 -5.75597266e-01 | -3.83855577e-01 -1.09488166e+00 -5.75597266e-01 10 -3.85313411e-01 1.24109986e+00 4.69487305e-01 | -3.85313411e-01 1.24109986e+00 4.69487305e-01 11 3.93748417e-01 -1.13703831e+00 -3.22476041e-01 | 3.93748417e-01 -1.13703831e+00 -3.22476041e-01 12 3.75420571e-01 9.90820109e-01 4.28586003e-01 | 3.75420571e-01 9.90820109e-01 4.28586003e-01 13 -3.83855577e-01 -1.09488166e+00 -5.75597266e-01 | -3.83855577e-01 -1.09488166e+00 -5.75597266e-01 14 -3.85313411e-01 1.24109986e+00 4.69487305e-01 | -3.85313411e-01 1.24109986e+00 4.69487305e-01 15 3.93748417e-01 -1.13703831e+00 -3.22476041e-01 | 3.93748417e-01 -1.13703831e+00 -3.22476041e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user16, PBC = TFF (Configuration in file "config-user16-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.8941818900109253 2^p V(r_1,...,r_N) = -0.8941818900109253 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.29936184e-02 2.61153427e-01 2.96420934e-01 | 9.29936184e-02 2.61153427e-01 2.96420934e-01 1 -1.38076735e-01 -2.40556826e-01 2.56089682e-01 | -1.38076735e-01 -2.40556826e-01 2.56089682e-01 2 -8.37401199e-02 2.56057284e-01 -2.32710801e-01 | -8.37401199e-02 2.56057284e-01 -2.32710801e-01 3 1.28823236e-01 -2.76653884e-01 -3.19799815e-01 | 1.28823236e-01 -2.76653884e-01 -3.19799815e-01 4 9.29936184e-02 2.61153427e-01 2.96420934e-01 | 9.29936184e-02 2.61153427e-01 2.96420934e-01 5 -1.38076735e-01 -2.40556826e-01 2.56089682e-01 | -1.38076735e-01 -2.40556826e-01 2.56089682e-01 6 -8.37401199e-02 2.56057284e-01 -2.32710801e-01 | -8.37401199e-02 2.56057284e-01 -2.32710801e-01 7 1.28823236e-01 -2.76653884e-01 -3.19799815e-01 | 1.28823236e-01 -2.76653884e-01 -3.19799815e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user16, PBC = FTT (Configuration in file "config-user16-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.938796423585382 2^p V(r_1,...,r_N) = -3.93879642358538 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.39608142e-01 1.05443330e-01 -1.34442506e-01 | 5.39608142e-01 1.05443330e-01 -1.34442506e-01 1 -5.70990405e-01 -7.55862885e-02 -3.16080002e-01 | -5.70990405e-01 -7.55862885e-02 -3.16080002e-01 2 -5.70627636e-01 1.83543438e-01 2.72514430e-01 | -5.70627636e-01 1.83543438e-01 2.72514430e-01 3 6.02009899e-01 -2.13400479e-01 1.78008078e-01 | 6.02009899e-01 -2.13400479e-01 1.78008078e-01 4 5.39608142e-01 1.05443330e-01 -1.34442506e-01 | 5.39608142e-01 1.05443330e-01 -1.34442506e-01 5 -5.70990405e-01 -7.55862885e-02 -3.16080002e-01 | -5.70990405e-01 -7.55862885e-02 -3.16080002e-01 6 -5.70627636e-01 1.83543438e-01 2.72514430e-01 | -5.70627636e-01 1.83543438e-01 2.72514430e-01 7 6.02009899e-01 -2.13400479e-01 1.78008078e-01 | 6.02009899e-01 -2.13400479e-01 1.78008078e-01 8 5.39608142e-01 1.05443330e-01 -1.34442506e-01 | 5.39608142e-01 1.05443330e-01 -1.34442506e-01 9 -5.70990405e-01 -7.55862885e-02 -3.16080002e-01 | -5.70990405e-01 -7.55862885e-02 -3.16080002e-01 10 -5.70627636e-01 1.83543438e-01 2.72514430e-01 | -5.70627636e-01 1.83543438e-01 2.72514430e-01 11 6.02009899e-01 -2.13400479e-01 1.78008078e-01 | 6.02009899e-01 -2.13400479e-01 1.78008078e-01 12 5.39608142e-01 1.05443330e-01 -1.34442506e-01 | 5.39608142e-01 1.05443330e-01 -1.34442506e-01 13 -5.70990405e-01 -7.55862885e-02 -3.16080002e-01 | -5.70990405e-01 -7.55862885e-02 -3.16080002e-01 14 -5.70627636e-01 1.83543438e-01 2.72514430e-01 | -5.70627636e-01 1.83543438e-01 2.72514430e-01 15 6.02009899e-01 -2.13400479e-01 1.78008078e-01 | 6.02009899e-01 -2.13400479e-01 1.78008078e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user16, PBC = FTF (Configuration in file "config-user16-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.4580418724585809 2^p V(r_1,...,r_N) = -1.458041872458581 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.21859276e-01 7.28360168e-02 5.38355644e-01 | 6.21859276e-01 7.28360168e-02 5.38355644e-01 1 -3.88098148e-01 -2.12960202e-01 4.14953495e-01 | -3.88098148e-01 -2.12960202e-01 4.14953495e-01 2 -6.02674268e-01 4.60615665e-02 -5.27213189e-01 | -6.02674268e-01 4.60615665e-02 -5.27213189e-01 3 3.68913140e-01 9.40626188e-02 -4.26095951e-01 | 3.68913140e-01 9.40626188e-02 -4.26095951e-01 4 6.21859276e-01 7.28360168e-02 5.38355644e-01 | 6.21859276e-01 7.28360168e-02 5.38355644e-01 5 -3.88098148e-01 -2.12960202e-01 4.14953495e-01 | -3.88098148e-01 -2.12960202e-01 4.14953495e-01 6 -6.02674268e-01 4.60615665e-02 -5.27213189e-01 | -6.02674268e-01 4.60615665e-02 -5.27213189e-01 7 3.68913140e-01 9.40626188e-02 -4.26095951e-01 | 3.68913140e-01 9.40626188e-02 -4.26095951e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user16, PBC = FFT (Configuration in file "config-user16-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.006208014828967 2^p V(r_1,...,r_N) = -1.0062080148289672 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.24202422e-01 2.52490422e-01 -1.34718004e-01 | 3.24202422e-01 2.52490422e-01 -1.34718004e-01 1 -2.61315719e-01 -3.31259456e-01 -1.54285709e-01 | -2.61315719e-01 -3.31259456e-01 -1.54285709e-01 2 -3.28736214e-01 3.88660512e-01 2.29337360e-01 | -3.28736214e-01 3.88660512e-01 2.29337360e-01 3 2.65849512e-01 -3.09891478e-01 5.96663523e-02 | 2.65849512e-01 -3.09891478e-01 5.96663523e-02 4 3.24202422e-01 2.52490422e-01 -1.34718004e-01 | 3.24202422e-01 2.52490422e-01 -1.34718004e-01 5 -2.61315719e-01 -3.31259456e-01 -1.54285709e-01 | -2.61315719e-01 -3.31259456e-01 -1.54285709e-01 6 -3.28736214e-01 3.88660512e-01 2.29337360e-01 | -3.28736214e-01 3.88660512e-01 2.29337360e-01 7 2.65849512e-01 -3.09891478e-01 5.96663523e-02 | 2.65849512e-01 -3.09891478e-01 5.96663523e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user17, PBC = TTT (Configuration in file "config-user17-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.25673668420481 2^p V(r_1,...,r_N) = -10.256736684204823 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.40854615e-01 2.62701805e-01 6.26247011e-01 | 3.40854615e-01 2.62701805e-01 6.26247011e-01 1 -9.96966881e-02 -7.10716646e-02 8.49669475e-02 | -9.96966881e-02 -7.10716646e-02 8.49669475e-02 2 -3.73192059e-01 1.95932124e-01 -3.61554518e-01 | -3.73192059e-01 1.95932124e-01 -3.61554518e-01 3 1.32034133e-01 -3.87562265e-01 -3.49659441e-01 | 1.32034133e-01 -3.87562265e-01 -3.49659441e-01 4 3.40854615e-01 2.62701805e-01 6.26247011e-01 | 3.40854615e-01 2.62701805e-01 6.26247011e-01 5 -9.96966881e-02 -7.10716646e-02 8.49669475e-02 | -9.96966881e-02 -7.10716646e-02 8.49669475e-02 6 -3.73192059e-01 1.95932124e-01 -3.61554518e-01 | -3.73192059e-01 1.95932124e-01 -3.61554518e-01 7 1.32034133e-01 -3.87562265e-01 -3.49659441e-01 | 1.32034133e-01 -3.87562265e-01 -3.49659441e-01 8 3.40854615e-01 2.62701805e-01 6.26247011e-01 | 3.40854615e-01 2.62701805e-01 6.26247011e-01 9 -9.96966881e-02 -7.10716646e-02 8.49669475e-02 | -9.96966881e-02 -7.10716646e-02 8.49669475e-02 10 -3.73192059e-01 1.95932124e-01 -3.61554518e-01 | -3.73192059e-01 1.95932124e-01 -3.61554518e-01 11 1.32034133e-01 -3.87562265e-01 -3.49659441e-01 | 1.32034133e-01 -3.87562265e-01 -3.49659441e-01 12 3.40854615e-01 2.62701805e-01 6.26247011e-01 | 3.40854615e-01 2.62701805e-01 6.26247011e-01 13 -9.96966881e-02 -7.10716646e-02 8.49669475e-02 | -9.96966881e-02 -7.10716646e-02 8.49669475e-02 14 -3.73192059e-01 1.95932124e-01 -3.61554518e-01 | -3.73192059e-01 1.95932124e-01 -3.61554518e-01 15 1.32034133e-01 -3.87562265e-01 -3.49659441e-01 | 1.32034133e-01 -3.87562265e-01 -3.49659441e-01 16 3.40854615e-01 2.62701805e-01 6.26247011e-01 | 3.40854615e-01 2.62701805e-01 6.26247011e-01 17 -9.96966881e-02 -7.10716646e-02 8.49669475e-02 | -9.96966881e-02 -7.10716646e-02 8.49669475e-02 18 -3.73192059e-01 1.95932124e-01 -3.61554518e-01 | -3.73192059e-01 1.95932124e-01 -3.61554518e-01 19 1.32034133e-01 -3.87562265e-01 -3.49659441e-01 | 1.32034133e-01 -3.87562265e-01 -3.49659441e-01 20 3.40854615e-01 2.62701805e-01 6.26247011e-01 | 3.40854615e-01 2.62701805e-01 6.26247011e-01 21 -9.96966881e-02 -7.10716646e-02 8.49669475e-02 | -9.96966881e-02 -7.10716646e-02 8.49669475e-02 22 -3.73192059e-01 1.95932124e-01 -3.61554518e-01 | -3.73192059e-01 1.95932124e-01 -3.61554518e-01 23 1.32034133e-01 -3.87562265e-01 -3.49659441e-01 | 1.32034133e-01 -3.87562265e-01 -3.49659441e-01 24 3.40854615e-01 2.62701805e-01 6.26247011e-01 | 3.40854615e-01 2.62701805e-01 6.26247011e-01 25 -9.96966881e-02 -7.10716646e-02 8.49669475e-02 | -9.96966881e-02 -7.10716646e-02 8.49669475e-02 26 -3.73192059e-01 1.95932124e-01 -3.61554518e-01 | -3.73192059e-01 1.95932124e-01 -3.61554518e-01 27 1.32034133e-01 -3.87562265e-01 -3.49659441e-01 | 1.32034133e-01 -3.87562265e-01 -3.49659441e-01 28 3.40854615e-01 2.62701805e-01 6.26247011e-01 | 3.40854615e-01 2.62701805e-01 6.26247011e-01 29 -9.96966881e-02 -7.10716646e-02 8.49669475e-02 | -9.96966881e-02 -7.10716646e-02 8.49669475e-02 30 -3.73192059e-01 1.95932124e-01 -3.61554518e-01 | -3.73192059e-01 1.95932124e-01 -3.61554518e-01 31 1.32034133e-01 -3.87562265e-01 -3.49659441e-01 | 1.32034133e-01 -3.87562265e-01 -3.49659441e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user17, PBC = TTF (Configuration in file "config-user17-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.5279931737408265 2^p V(r_1,...,r_N) = -4.5279931737408265 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.83172843e-01 2.69920105e-01 6.18267766e-01 | 3.83172843e-01 2.69920105e-01 6.18267766e-01 1 -5.71946337e-01 -2.04329682e-01 7.56210494e-01 | -5.71946337e-01 -2.04329682e-01 7.56210494e-01 2 -4.37584724e-01 2.31177778e-01 -6.57738636e-01 | -4.37584724e-01 2.31177778e-01 -6.57738636e-01 3 6.26358218e-01 -2.96768200e-01 -7.16739623e-01 | 6.26358218e-01 -2.96768200e-01 -7.16739623e-01 4 3.83172843e-01 2.69920105e-01 6.18267766e-01 | 3.83172843e-01 2.69920105e-01 6.18267766e-01 5 -5.71946337e-01 -2.04329682e-01 7.56210494e-01 | -5.71946337e-01 -2.04329682e-01 7.56210494e-01 6 -4.37584724e-01 2.31177778e-01 -6.57738636e-01 | -4.37584724e-01 2.31177778e-01 -6.57738636e-01 7 6.26358218e-01 -2.96768200e-01 -7.16739623e-01 | 6.26358218e-01 -2.96768200e-01 -7.16739623e-01 8 3.83172843e-01 2.69920105e-01 6.18267766e-01 | 3.83172843e-01 2.69920105e-01 6.18267766e-01 9 -5.71946337e-01 -2.04329682e-01 7.56210494e-01 | -5.71946337e-01 -2.04329682e-01 7.56210494e-01 10 -4.37584724e-01 2.31177778e-01 -6.57738636e-01 | -4.37584724e-01 2.31177778e-01 -6.57738636e-01 11 6.26358218e-01 -2.96768200e-01 -7.16739623e-01 | 6.26358218e-01 -2.96768200e-01 -7.16739623e-01 12 3.83172843e-01 2.69920105e-01 6.18267766e-01 | 3.83172843e-01 2.69920105e-01 6.18267766e-01 13 -5.71946337e-01 -2.04329682e-01 7.56210494e-01 | -5.71946337e-01 -2.04329682e-01 7.56210494e-01 14 -4.37584724e-01 2.31177778e-01 -6.57738636e-01 | -4.37584724e-01 2.31177778e-01 -6.57738636e-01 15 6.26358218e-01 -2.96768200e-01 -7.16739623e-01 | 6.26358218e-01 -2.96768200e-01 -7.16739623e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user17, PBC = TFT (Configuration in file "config-user17-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.7041066744070434 2^p V(r_1,...,r_N) = -3.704106674407044 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.72257193e-01 4.78412959e-01 4.26646024e-01 | 4.72257193e-01 4.78412959e-01 4.26646024e-01 1 -1.19805604e-01 -4.69532687e-01 -1.35554604e-01 | -1.19805604e-01 -4.69532687e-01 -1.35554604e-01 2 -4.41315296e-01 4.58461023e-01 -2.63552951e-01 | -4.41315296e-01 4.58461023e-01 -2.63552951e-01 3 8.88637064e-02 -4.67341294e-01 -2.75384684e-02 | 8.88637064e-02 -4.67341294e-01 -2.75384684e-02 4 4.72257193e-01 4.78412959e-01 4.26646024e-01 | 4.72257193e-01 4.78412959e-01 4.26646024e-01 5 -1.19805604e-01 -4.69532687e-01 -1.35554604e-01 | -1.19805604e-01 -4.69532687e-01 -1.35554604e-01 6 -4.41315296e-01 4.58461023e-01 -2.63552951e-01 | -4.41315296e-01 4.58461023e-01 -2.63552951e-01 7 8.88637064e-02 -4.67341294e-01 -2.75384684e-02 | 8.88637064e-02 -4.67341294e-01 -2.75384684e-02 8 4.72257193e-01 4.78412959e-01 4.26646024e-01 | 4.72257193e-01 4.78412959e-01 4.26646024e-01 9 -1.19805604e-01 -4.69532687e-01 -1.35554604e-01 | -1.19805604e-01 -4.69532687e-01 -1.35554604e-01 10 -4.41315296e-01 4.58461023e-01 -2.63552951e-01 | -4.41315296e-01 4.58461023e-01 -2.63552951e-01 11 8.88637064e-02 -4.67341294e-01 -2.75384684e-02 | 8.88637064e-02 -4.67341294e-01 -2.75384684e-02 12 4.72257193e-01 4.78412959e-01 4.26646024e-01 | 4.72257193e-01 4.78412959e-01 4.26646024e-01 13 -1.19805604e-01 -4.69532687e-01 -1.35554604e-01 | -1.19805604e-01 -4.69532687e-01 -1.35554604e-01 14 -4.41315296e-01 4.58461023e-01 -2.63552951e-01 | -4.41315296e-01 4.58461023e-01 -2.63552951e-01 15 8.88637064e-02 -4.67341294e-01 -2.75384684e-02 | 8.88637064e-02 -4.67341294e-01 -2.75384684e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user17, PBC = TFF (Configuration in file "config-user17-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.7102301797930226 2^p V(r_1,...,r_N) = -1.7102301797930226 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.26257959e-01 6.64153381e-01 4.97240711e-01 | 6.26257959e-01 6.64153381e-01 4.97240711e-01 1 -6.03966573e-01 -6.78973686e-01 6.43678355e-01 | -6.03966573e-01 -6.78973686e-01 6.43678355e-01 2 -2.64529244e-01 4.67354140e-01 -7.23706504e-01 | -2.64529244e-01 4.67354140e-01 -7.23706504e-01 3 2.42237859e-01 -4.52533834e-01 -4.17212562e-01 | 2.42237859e-01 -4.52533834e-01 -4.17212562e-01 4 6.26257959e-01 6.64153381e-01 4.97240711e-01 | 6.26257959e-01 6.64153381e-01 4.97240711e-01 5 -6.03966573e-01 -6.78973686e-01 6.43678355e-01 | -6.03966573e-01 -6.78973686e-01 6.43678355e-01 6 -2.64529244e-01 4.67354140e-01 -7.23706504e-01 | -2.64529244e-01 4.67354140e-01 -7.23706504e-01 7 2.42237859e-01 -4.52533834e-01 -4.17212562e-01 | 2.42237859e-01 -4.52533834e-01 -4.17212562e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user17, PBC = FTT (Configuration in file "config-user17-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.869065912476751 2^p V(r_1,...,r_N) = -3.8690659124767532 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.61340750e-01 2.65665494e-01 1.15938941e-01 | 4.61340750e-01 2.65665494e-01 1.15938941e-01 1 -6.40361313e-01 8.05951108e-02 5.09257851e-01 | -6.40361313e-01 8.05951108e-02 5.09257851e-01 2 -4.54209220e-01 -2.73000043e-01 -3.77681450e-01 | -4.54209220e-01 -2.73000043e-01 -3.77681450e-01 3 6.33229783e-01 -7.32605624e-02 -2.47515342e-01 | 6.33229783e-01 -7.32605624e-02 -2.47515342e-01 4 4.61340750e-01 2.65665494e-01 1.15938941e-01 | 4.61340750e-01 2.65665494e-01 1.15938941e-01 5 -6.40361313e-01 8.05951108e-02 5.09257851e-01 | -6.40361313e-01 8.05951108e-02 5.09257851e-01 6 -4.54209220e-01 -2.73000043e-01 -3.77681450e-01 | -4.54209220e-01 -2.73000043e-01 -3.77681450e-01 7 6.33229783e-01 -7.32605624e-02 -2.47515342e-01 | 6.33229783e-01 -7.32605624e-02 -2.47515342e-01 8 4.61340750e-01 2.65665494e-01 1.15938941e-01 | 4.61340750e-01 2.65665494e-01 1.15938941e-01 9 -6.40361313e-01 8.05951108e-02 5.09257851e-01 | -6.40361313e-01 8.05951108e-02 5.09257851e-01 10 -4.54209220e-01 -2.73000043e-01 -3.77681450e-01 | -4.54209220e-01 -2.73000043e-01 -3.77681450e-01 11 6.33229783e-01 -7.32605624e-02 -2.47515342e-01 | 6.33229783e-01 -7.32605624e-02 -2.47515342e-01 12 4.61340750e-01 2.65665494e-01 1.15938941e-01 | 4.61340750e-01 2.65665494e-01 1.15938941e-01 13 -6.40361313e-01 8.05951108e-02 5.09257851e-01 | -6.40361313e-01 8.05951108e-02 5.09257851e-01 14 -4.54209220e-01 -2.73000043e-01 -3.77681450e-01 | -4.54209220e-01 -2.73000043e-01 -3.77681450e-01 15 6.33229783e-01 -7.32605624e-02 -2.47515342e-01 | 6.33229783e-01 -7.32605624e-02 -2.47515342e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user17, PBC = FTF (Configuration in file "config-user17-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.4490966038511093 2^p V(r_1,...,r_N) = -1.4490966038511093 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.50762349e-01 1.35983452e-01 3.53401586e-01 | 3.50762349e-01 1.35983452e-01 3.53401586e-01 1 -4.41316165e-01 -2.85843358e-01 5.47414319e-01 | -4.41316165e-01 -2.85843358e-01 5.47414319e-01 2 -5.76841646e-01 5.15220556e-01 -5.07673935e-01 | -5.76841646e-01 5.15220556e-01 -5.07673935e-01 3 6.67395462e-01 -3.65360651e-01 -3.93141970e-01 | 6.67395462e-01 -3.65360651e-01 -3.93141970e-01 4 3.50762349e-01 1.35983452e-01 3.53401586e-01 | 3.50762349e-01 1.35983452e-01 3.53401586e-01 5 -4.41316165e-01 -2.85843358e-01 5.47414319e-01 | -4.41316165e-01 -2.85843358e-01 5.47414319e-01 6 -5.76841646e-01 5.15220556e-01 -5.07673935e-01 | -5.76841646e-01 5.15220556e-01 -5.07673935e-01 7 6.67395462e-01 -3.65360651e-01 -3.93141970e-01 | 6.67395462e-01 -3.65360651e-01 -3.93141970e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user17, PBC = FFT (Configuration in file "config-user17-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.318773327397346 2^p V(r_1,...,r_N) = -1.3187733273973457 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.67798814e-01 3.27666138e-01 2.53994193e-01 | 3.67798814e-01 3.27666138e-01 2.53994193e-01 1 -4.34522186e-01 -3.27650112e-01 3.12585069e-01 | -4.34522186e-01 -3.27650112e-01 3.12585069e-01 2 -5.29114564e-01 5.05306852e-01 -2.23339681e-01 | -5.29114564e-01 5.05306852e-01 -2.23339681e-01 3 5.95837936e-01 -5.05322879e-01 -3.43239580e-01 | 5.95837936e-01 -5.05322879e-01 -3.43239580e-01 4 3.67798814e-01 3.27666138e-01 2.53994193e-01 | 3.67798814e-01 3.27666138e-01 2.53994193e-01 5 -4.34522186e-01 -3.27650112e-01 3.12585069e-01 | -4.34522186e-01 -3.27650112e-01 3.12585069e-01 6 -5.29114564e-01 5.05306852e-01 -2.23339681e-01 | -5.29114564e-01 5.05306852e-01 -2.23339681e-01 7 5.95837936e-01 -5.05322879e-01 -3.43239580e-01 | 5.95837936e-01 -5.05322879e-01 -3.43239580e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user18, PBC = TTT (Configuration in file "config-user18-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.393689658956948 2^p V(r_1,...,r_N) = -10.393689658956946 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.86088500e-02 5.02951732e-01 5.65140101e-02 | 6.86088500e-02 5.02951732e-01 5.65140101e-02 1 -1.23727397e-01 -5.72116240e-01 2.29994995e-01 | -1.23727397e-01 -5.72116240e-01 2.29994995e-01 2 -1.37777585e-01 3.99518762e-01 -1.47961709e-01 | -1.37777585e-01 3.99518762e-01 -1.47961709e-01 3 1.92896133e-01 -3.30354255e-01 -1.38547296e-01 | 1.92896133e-01 -3.30354255e-01 -1.38547296e-01 4 6.86088500e-02 5.02951732e-01 5.65140101e-02 | 6.86088500e-02 5.02951732e-01 5.65140101e-02 5 -1.23727397e-01 -5.72116240e-01 2.29994995e-01 | -1.23727397e-01 -5.72116240e-01 2.29994995e-01 6 -1.37777585e-01 3.99518762e-01 -1.47961709e-01 | -1.37777585e-01 3.99518762e-01 -1.47961709e-01 7 1.92896133e-01 -3.30354255e-01 -1.38547296e-01 | 1.92896133e-01 -3.30354255e-01 -1.38547296e-01 8 6.86088500e-02 5.02951732e-01 5.65140101e-02 | 6.86088500e-02 5.02951732e-01 5.65140101e-02 9 -1.23727397e-01 -5.72116240e-01 2.29994995e-01 | -1.23727397e-01 -5.72116240e-01 2.29994995e-01 10 -1.37777585e-01 3.99518762e-01 -1.47961709e-01 | -1.37777585e-01 3.99518762e-01 -1.47961709e-01 11 1.92896133e-01 -3.30354255e-01 -1.38547296e-01 | 1.92896133e-01 -3.30354255e-01 -1.38547296e-01 12 6.86088500e-02 5.02951732e-01 5.65140101e-02 | 6.86088500e-02 5.02951732e-01 5.65140101e-02 13 -1.23727397e-01 -5.72116240e-01 2.29994995e-01 | -1.23727397e-01 -5.72116240e-01 2.29994995e-01 14 -1.37777585e-01 3.99518762e-01 -1.47961709e-01 | -1.37777585e-01 3.99518762e-01 -1.47961709e-01 15 1.92896133e-01 -3.30354255e-01 -1.38547296e-01 | 1.92896133e-01 -3.30354255e-01 -1.38547296e-01 16 6.86088500e-02 5.02951732e-01 5.65140101e-02 | 6.86088500e-02 5.02951732e-01 5.65140101e-02 17 -1.23727397e-01 -5.72116240e-01 2.29994995e-01 | -1.23727397e-01 -5.72116240e-01 2.29994995e-01 18 -1.37777585e-01 3.99518762e-01 -1.47961709e-01 | -1.37777585e-01 3.99518762e-01 -1.47961709e-01 19 1.92896133e-01 -3.30354255e-01 -1.38547296e-01 | 1.92896133e-01 -3.30354255e-01 -1.38547296e-01 20 6.86088500e-02 5.02951732e-01 5.65140101e-02 | 6.86088500e-02 5.02951732e-01 5.65140101e-02 21 -1.23727397e-01 -5.72116240e-01 2.29994995e-01 | -1.23727397e-01 -5.72116240e-01 2.29994995e-01 22 -1.37777585e-01 3.99518762e-01 -1.47961709e-01 | -1.37777585e-01 3.99518762e-01 -1.47961709e-01 23 1.92896133e-01 -3.30354255e-01 -1.38547296e-01 | 1.92896133e-01 -3.30354255e-01 -1.38547296e-01 24 6.86088500e-02 5.02951732e-01 5.65140101e-02 | 6.86088500e-02 5.02951732e-01 5.65140101e-02 25 -1.23727397e-01 -5.72116240e-01 2.29994995e-01 | -1.23727397e-01 -5.72116240e-01 2.29994995e-01 26 -1.37777585e-01 3.99518762e-01 -1.47961709e-01 | -1.37777585e-01 3.99518762e-01 -1.47961709e-01 27 1.92896133e-01 -3.30354255e-01 -1.38547296e-01 | 1.92896133e-01 -3.30354255e-01 -1.38547296e-01 28 6.86088500e-02 5.02951732e-01 5.65140101e-02 | 6.86088500e-02 5.02951732e-01 5.65140101e-02 29 -1.23727397e-01 -5.72116240e-01 2.29994995e-01 | -1.23727397e-01 -5.72116240e-01 2.29994995e-01 30 -1.37777585e-01 3.99518762e-01 -1.47961709e-01 | -1.37777585e-01 3.99518762e-01 -1.47961709e-01 31 1.92896133e-01 -3.30354255e-01 -1.38547296e-01 | 1.92896133e-01 -3.30354255e-01 -1.38547296e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user18, PBC = TTF (Configuration in file "config-user18-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.6561880537225426 2^p V(r_1,...,r_N) = -3.6561880537225426 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.25672228e-01 -3.95857533e-01 3.61136863e-01 | -2.25672228e-01 -3.95857533e-01 3.61136863e-01 1 2.29812690e-01 5.15658227e-01 4.90775057e-01 | 2.29812690e-01 5.15658227e-01 4.90775057e-01 2 2.77484385e-01 -5.74146753e-01 -4.57894181e-01 | 2.77484385e-01 -5.74146753e-01 -4.57894181e-01 3 -2.81624847e-01 4.54346059e-01 -3.94017738e-01 | -2.81624847e-01 4.54346059e-01 -3.94017738e-01 4 -2.25672228e-01 -3.95857533e-01 3.61136863e-01 | -2.25672228e-01 -3.95857533e-01 3.61136863e-01 5 2.29812690e-01 5.15658227e-01 4.90775057e-01 | 2.29812690e-01 5.15658227e-01 4.90775057e-01 6 2.77484385e-01 -5.74146753e-01 -4.57894181e-01 | 2.77484385e-01 -5.74146753e-01 -4.57894181e-01 7 -2.81624847e-01 4.54346059e-01 -3.94017738e-01 | -2.81624847e-01 4.54346059e-01 -3.94017738e-01 8 -2.25672228e-01 -3.95857533e-01 3.61136863e-01 | -2.25672228e-01 -3.95857533e-01 3.61136863e-01 9 2.29812690e-01 5.15658227e-01 4.90775057e-01 | 2.29812690e-01 5.15658227e-01 4.90775057e-01 10 2.77484385e-01 -5.74146753e-01 -4.57894181e-01 | 2.77484385e-01 -5.74146753e-01 -4.57894181e-01 11 -2.81624847e-01 4.54346059e-01 -3.94017738e-01 | -2.81624847e-01 4.54346059e-01 -3.94017738e-01 12 -2.25672228e-01 -3.95857533e-01 3.61136863e-01 | -2.25672228e-01 -3.95857533e-01 3.61136863e-01 13 2.29812690e-01 5.15658227e-01 4.90775057e-01 | 2.29812690e-01 5.15658227e-01 4.90775057e-01 14 2.77484385e-01 -5.74146753e-01 -4.57894181e-01 | 2.77484385e-01 -5.74146753e-01 -4.57894181e-01 15 -2.81624847e-01 4.54346059e-01 -3.94017738e-01 | -2.81624847e-01 4.54346059e-01 -3.94017738e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user18, PBC = TFT (Configuration in file "config-user18-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.34536822341052 2^p V(r_1,...,r_N) = -3.3453682234105186 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.10955300e-01 3.98765775e-01 -3.70008702e-01 | -4.10955300e-01 3.98765775e-01 -3.70008702e-01 1 1.18433111e-01 -3.67174598e-01 1.72226833e-01 | 1.18433111e-01 -3.67174598e-01 1.72226833e-01 2 4.58237289e-01 3.56143686e-01 2.64977697e-01 | 4.58237289e-01 3.56143686e-01 2.64977697e-01 3 -1.65715100e-01 -3.87734863e-01 -6.71958276e-02 | -1.65715100e-01 -3.87734863e-01 -6.71958276e-02 4 -4.10955300e-01 3.98765775e-01 -3.70008702e-01 | -4.10955300e-01 3.98765775e-01 -3.70008702e-01 5 1.18433111e-01 -3.67174598e-01 1.72226833e-01 | 1.18433111e-01 -3.67174598e-01 1.72226833e-01 6 4.58237289e-01 3.56143686e-01 2.64977697e-01 | 4.58237289e-01 3.56143686e-01 2.64977697e-01 7 -1.65715100e-01 -3.87734863e-01 -6.71958276e-02 | -1.65715100e-01 -3.87734863e-01 -6.71958276e-02 8 -4.10955300e-01 3.98765775e-01 -3.70008702e-01 | -4.10955300e-01 3.98765775e-01 -3.70008702e-01 9 1.18433111e-01 -3.67174598e-01 1.72226833e-01 | 1.18433111e-01 -3.67174598e-01 1.72226833e-01 10 4.58237289e-01 3.56143686e-01 2.64977697e-01 | 4.58237289e-01 3.56143686e-01 2.64977697e-01 11 -1.65715100e-01 -3.87734863e-01 -6.71958276e-02 | -1.65715100e-01 -3.87734863e-01 -6.71958276e-02 12 -4.10955300e-01 3.98765775e-01 -3.70008702e-01 | -4.10955300e-01 3.98765775e-01 -3.70008702e-01 13 1.18433111e-01 -3.67174598e-01 1.72226833e-01 | 1.18433111e-01 -3.67174598e-01 1.72226833e-01 14 4.58237289e-01 3.56143686e-01 2.64977697e-01 | 4.58237289e-01 3.56143686e-01 2.64977697e-01 15 -1.65715100e-01 -3.87734863e-01 -6.71958276e-02 | -1.65715100e-01 -3.87734863e-01 -6.71958276e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user18, PBC = TFF (Configuration in file "config-user18-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.3480254765953459 2^p V(r_1,...,r_N) = -1.3480254765953459 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.20621962e-01 3.51264228e-01 3.34654207e-01 | 2.20621962e-01 3.51264228e-01 3.34654207e-01 1 -4.09977237e-01 -3.70703042e-01 6.05628439e-01 | -4.09977237e-01 -3.70703042e-01 6.05628439e-01 2 -2.56414510e-01 4.98494236e-01 -4.29714577e-01 | -2.56414510e-01 4.98494236e-01 -4.29714577e-01 3 4.45769786e-01 -4.79055422e-01 -5.10568068e-01 | 4.45769786e-01 -4.79055422e-01 -5.10568068e-01 4 2.20621962e-01 3.51264228e-01 3.34654207e-01 | 2.20621962e-01 3.51264228e-01 3.34654207e-01 5 -4.09977237e-01 -3.70703042e-01 6.05628439e-01 | -4.09977237e-01 -3.70703042e-01 6.05628439e-01 6 -2.56414510e-01 4.98494236e-01 -4.29714577e-01 | -2.56414510e-01 4.98494236e-01 -4.29714577e-01 7 4.45769786e-01 -4.79055422e-01 -5.10568068e-01 | 4.45769786e-01 -4.79055422e-01 -5.10568068e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user18, PBC = FTT (Configuration in file "config-user18-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.9587638320784824 2^p V(r_1,...,r_N) = -3.958763832078486 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.34569938e-01 4.21286848e-01 1.93154442e-01 | 5.34569938e-01 4.21286848e-01 1.93154442e-01 1 -5.24248011e-01 -3.33154120e-01 -2.81771237e-01 | -5.24248011e-01 -3.33154120e-01 -2.81771237e-01 2 -3.88548488e-01 3.11572219e-01 4.05598554e-01 | -3.88548488e-01 3.11572219e-01 4.05598554e-01 3 3.78226561e-01 -3.99704947e-01 -3.16981758e-01 | 3.78226561e-01 -3.99704947e-01 -3.16981758e-01 4 5.34569938e-01 4.21286848e-01 1.93154442e-01 | 5.34569938e-01 4.21286848e-01 1.93154442e-01 5 -5.24248011e-01 -3.33154120e-01 -2.81771237e-01 | -5.24248011e-01 -3.33154120e-01 -2.81771237e-01 6 -3.88548488e-01 3.11572219e-01 4.05598554e-01 | -3.88548488e-01 3.11572219e-01 4.05598554e-01 7 3.78226561e-01 -3.99704947e-01 -3.16981758e-01 | 3.78226561e-01 -3.99704947e-01 -3.16981758e-01 8 5.34569938e-01 4.21286848e-01 1.93154442e-01 | 5.34569938e-01 4.21286848e-01 1.93154442e-01 9 -5.24248011e-01 -3.33154120e-01 -2.81771237e-01 | -5.24248011e-01 -3.33154120e-01 -2.81771237e-01 10 -3.88548488e-01 3.11572219e-01 4.05598554e-01 | -3.88548488e-01 3.11572219e-01 4.05598554e-01 11 3.78226561e-01 -3.99704947e-01 -3.16981758e-01 | 3.78226561e-01 -3.99704947e-01 -3.16981758e-01 12 5.34569938e-01 4.21286848e-01 1.93154442e-01 | 5.34569938e-01 4.21286848e-01 1.93154442e-01 13 -5.24248011e-01 -3.33154120e-01 -2.81771237e-01 | -5.24248011e-01 -3.33154120e-01 -2.81771237e-01 14 -3.88548488e-01 3.11572219e-01 4.05598554e-01 | -3.88548488e-01 3.11572219e-01 4.05598554e-01 15 3.78226561e-01 -3.99704947e-01 -3.16981758e-01 | 3.78226561e-01 -3.99704947e-01 -3.16981758e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user18, PBC = FTF (Configuration in file "config-user18-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.640669088735046 2^p V(r_1,...,r_N) = -1.640669088735046 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.32126099e-01 -8.28480119e-02 6.13603177e-01 | 5.32126099e-01 -8.28480119e-02 6.13603177e-01 1 -4.86706960e-01 1.66596381e-01 4.60677075e-01 | -4.86706960e-01 1.66596381e-01 4.60677075e-01 2 -6.31601173e-01 -2.45698842e-01 -6.54492644e-01 | -6.31601173e-01 -2.45698842e-01 -6.54492644e-01 3 5.86182034e-01 1.61950473e-01 -4.19787608e-01 | 5.86182034e-01 1.61950473e-01 -4.19787608e-01 4 5.32126099e-01 -8.28480119e-02 6.13603177e-01 | 5.32126099e-01 -8.28480119e-02 6.13603177e-01 5 -4.86706960e-01 1.66596381e-01 4.60677075e-01 | -4.86706960e-01 1.66596381e-01 4.60677075e-01 6 -6.31601173e-01 -2.45698842e-01 -6.54492644e-01 | -6.31601173e-01 -2.45698842e-01 -6.54492644e-01 7 5.86182034e-01 1.61950473e-01 -4.19787608e-01 | 5.86182034e-01 1.61950473e-01 -4.19787608e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user18, PBC = FFT (Configuration in file "config-user18-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.14915525252531 2^p V(r_1,...,r_N) = -2.14915525252531 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.95659692e-01 7.12379177e-01 -5.28550857e-01 | 4.95659692e-01 7.12379177e-01 -5.28550857e-01 1 -4.64544579e-01 -4.50443918e-01 -2.42066226e-01 | -4.64544579e-01 -4.50443918e-01 -2.42066226e-01 2 -1.11655732e+00 9.59089352e-01 2.31139792e-01 | -1.11655732e+00 9.59089352e-01 2.31139792e-01 3 1.08544221e+00 -1.22102461e+00 5.39477291e-01 | 1.08544221e+00 -1.22102461e+00 5.39477291e-01 4 4.95659692e-01 7.12379177e-01 -5.28550857e-01 | 4.95659692e-01 7.12379177e-01 -5.28550857e-01 5 -4.64544579e-01 -4.50443918e-01 -2.42066226e-01 | -4.64544579e-01 -4.50443918e-01 -2.42066226e-01 6 -1.11655732e+00 9.59089352e-01 2.31139792e-01 | -1.11655732e+00 9.59089352e-01 2.31139792e-01 7 1.08544221e+00 -1.22102461e+00 5.39477291e-01 | 1.08544221e+00 -1.22102461e+00 5.39477291e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user19, PBC = TTT (Configuration in file "config-user19-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.525667949270087 2^p V(r_1,...,r_N) = -10.525667949270082 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.09922344e-01 -5.80598472e-01 -4.10703365e-01 | -1.09922344e-01 -5.80598472e-01 -4.10703365e-01 1 1.80137894e-01 3.15120461e-01 -2.12913387e-01 | 1.80137894e-01 3.15120461e-01 -2.12913387e-01 2 -2.24291717e-01 -3.28064329e-01 1.46548423e-01 | -2.24291717e-01 -3.28064329e-01 1.46548423e-01 3 1.54076167e-01 5.93542340e-01 4.77068328e-01 | 1.54076167e-01 5.93542340e-01 4.77068328e-01 4 -1.09922344e-01 -5.80598472e-01 -4.10703365e-01 | -1.09922344e-01 -5.80598472e-01 -4.10703365e-01 5 1.80137894e-01 3.15120461e-01 -2.12913387e-01 | 1.80137894e-01 3.15120461e-01 -2.12913387e-01 6 -2.24291717e-01 -3.28064329e-01 1.46548423e-01 | -2.24291717e-01 -3.28064329e-01 1.46548423e-01 7 1.54076167e-01 5.93542340e-01 4.77068328e-01 | 1.54076167e-01 5.93542340e-01 4.77068328e-01 8 -1.09922344e-01 -5.80598472e-01 -4.10703365e-01 | -1.09922344e-01 -5.80598472e-01 -4.10703365e-01 9 1.80137894e-01 3.15120461e-01 -2.12913387e-01 | 1.80137894e-01 3.15120461e-01 -2.12913387e-01 10 -2.24291717e-01 -3.28064329e-01 1.46548423e-01 | -2.24291717e-01 -3.28064329e-01 1.46548423e-01 11 1.54076167e-01 5.93542340e-01 4.77068328e-01 | 1.54076167e-01 5.93542340e-01 4.77068328e-01 12 -1.09922344e-01 -5.80598472e-01 -4.10703365e-01 | -1.09922344e-01 -5.80598472e-01 -4.10703365e-01 13 1.80137894e-01 3.15120461e-01 -2.12913387e-01 | 1.80137894e-01 3.15120461e-01 -2.12913387e-01 14 -2.24291717e-01 -3.28064329e-01 1.46548423e-01 | -2.24291717e-01 -3.28064329e-01 1.46548423e-01 15 1.54076167e-01 5.93542340e-01 4.77068328e-01 | 1.54076167e-01 5.93542340e-01 4.77068328e-01 16 -1.09922344e-01 -5.80598472e-01 -4.10703365e-01 | -1.09922344e-01 -5.80598472e-01 -4.10703365e-01 17 1.80137894e-01 3.15120461e-01 -2.12913387e-01 | 1.80137894e-01 3.15120461e-01 -2.12913387e-01 18 -2.24291717e-01 -3.28064329e-01 1.46548423e-01 | -2.24291717e-01 -3.28064329e-01 1.46548423e-01 19 1.54076167e-01 5.93542340e-01 4.77068328e-01 | 1.54076167e-01 5.93542340e-01 4.77068328e-01 20 -1.09922344e-01 -5.80598472e-01 -4.10703365e-01 | -1.09922344e-01 -5.80598472e-01 -4.10703365e-01 21 1.80137894e-01 3.15120461e-01 -2.12913387e-01 | 1.80137894e-01 3.15120461e-01 -2.12913387e-01 22 -2.24291717e-01 -3.28064329e-01 1.46548423e-01 | -2.24291717e-01 -3.28064329e-01 1.46548423e-01 23 1.54076167e-01 5.93542340e-01 4.77068328e-01 | 1.54076167e-01 5.93542340e-01 4.77068328e-01 24 -1.09922344e-01 -5.80598472e-01 -4.10703365e-01 | -1.09922344e-01 -5.80598472e-01 -4.10703365e-01 25 1.80137894e-01 3.15120461e-01 -2.12913387e-01 | 1.80137894e-01 3.15120461e-01 -2.12913387e-01 26 -2.24291717e-01 -3.28064329e-01 1.46548423e-01 | -2.24291717e-01 -3.28064329e-01 1.46548423e-01 27 1.54076167e-01 5.93542340e-01 4.77068328e-01 | 1.54076167e-01 5.93542340e-01 4.77068328e-01 28 -1.09922344e-01 -5.80598472e-01 -4.10703365e-01 | -1.09922344e-01 -5.80598472e-01 -4.10703365e-01 29 1.80137894e-01 3.15120461e-01 -2.12913387e-01 | 1.80137894e-01 3.15120461e-01 -2.12913387e-01 30 -2.24291717e-01 -3.28064329e-01 1.46548423e-01 | -2.24291717e-01 -3.28064329e-01 1.46548423e-01 31 1.54076167e-01 5.93542340e-01 4.77068328e-01 | 1.54076167e-01 5.93542340e-01 4.77068328e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user19, PBC = TTF (Configuration in file "config-user19-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.000099550692824 2^p V(r_1,...,r_N) = -3.0000995506928247 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.25391160e-01 -1.52926246e-01 4.44773341e-01 | -1.25391160e-01 -1.52926246e-01 4.44773341e-01 1 1.51831504e-01 -1.11712867e-02 3.49756059e-01 | 1.51831504e-01 -1.11712867e-02 3.49756059e-01 2 9.06600844e-02 -4.47953589e-02 -3.56606146e-01 | 9.06600844e-02 -4.47953589e-02 -3.56606146e-01 3 -1.17100429e-01 2.08892892e-01 -4.37923254e-01 | -1.17100429e-01 2.08892892e-01 -4.37923254e-01 4 -1.25391160e-01 -1.52926246e-01 4.44773341e-01 | -1.25391160e-01 -1.52926246e-01 4.44773341e-01 5 1.51831504e-01 -1.11712867e-02 3.49756059e-01 | 1.51831504e-01 -1.11712867e-02 3.49756059e-01 6 9.06600844e-02 -4.47953589e-02 -3.56606146e-01 | 9.06600844e-02 -4.47953589e-02 -3.56606146e-01 7 -1.17100429e-01 2.08892892e-01 -4.37923254e-01 | -1.17100429e-01 2.08892892e-01 -4.37923254e-01 8 -1.25391160e-01 -1.52926246e-01 4.44773341e-01 | -1.25391160e-01 -1.52926246e-01 4.44773341e-01 9 1.51831504e-01 -1.11712867e-02 3.49756059e-01 | 1.51831504e-01 -1.11712867e-02 3.49756059e-01 10 9.06600844e-02 -4.47953589e-02 -3.56606146e-01 | 9.06600844e-02 -4.47953589e-02 -3.56606146e-01 11 -1.17100429e-01 2.08892892e-01 -4.37923254e-01 | -1.17100429e-01 2.08892892e-01 -4.37923254e-01 12 -1.25391160e-01 -1.52926246e-01 4.44773341e-01 | -1.25391160e-01 -1.52926246e-01 4.44773341e-01 13 1.51831504e-01 -1.11712867e-02 3.49756059e-01 | 1.51831504e-01 -1.11712867e-02 3.49756059e-01 14 9.06600844e-02 -4.47953589e-02 -3.56606146e-01 | 9.06600844e-02 -4.47953589e-02 -3.56606146e-01 15 -1.17100429e-01 2.08892892e-01 -4.37923254e-01 | -1.17100429e-01 2.08892892e-01 -4.37923254e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user19, PBC = TFT (Configuration in file "config-user19-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.307068060613928 2^p V(r_1,...,r_N) = -4.307068060613926 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.75970771e-01 3.56357880e-01 9.36915120e-01 | 9.75970771e-01 3.56357880e-01 9.36915120e-01 1 -3.65430356e-01 -4.95337156e-01 3.77832885e-01 | -3.65430356e-01 -4.95337156e-01 3.77832885e-01 2 -1.00280527e+00 5.00612310e-01 -9.21760605e-01 | -1.00280527e+00 5.00612310e-01 -9.21760605e-01 3 3.92264854e-01 -3.61633034e-01 -3.92987401e-01 | 3.92264854e-01 -3.61633034e-01 -3.92987401e-01 4 9.75970771e-01 3.56357880e-01 9.36915120e-01 | 9.75970771e-01 3.56357880e-01 9.36915120e-01 5 -3.65430356e-01 -4.95337156e-01 3.77832885e-01 | -3.65430356e-01 -4.95337156e-01 3.77832885e-01 6 -1.00280527e+00 5.00612310e-01 -9.21760605e-01 | -1.00280527e+00 5.00612310e-01 -9.21760605e-01 7 3.92264854e-01 -3.61633034e-01 -3.92987401e-01 | 3.92264854e-01 -3.61633034e-01 -3.92987401e-01 8 9.75970771e-01 3.56357880e-01 9.36915120e-01 | 9.75970771e-01 3.56357880e-01 9.36915120e-01 9 -3.65430356e-01 -4.95337156e-01 3.77832885e-01 | -3.65430356e-01 -4.95337156e-01 3.77832885e-01 10 -1.00280527e+00 5.00612310e-01 -9.21760605e-01 | -1.00280527e+00 5.00612310e-01 -9.21760605e-01 11 3.92264854e-01 -3.61633034e-01 -3.92987401e-01 | 3.92264854e-01 -3.61633034e-01 -3.92987401e-01 12 9.75970771e-01 3.56357880e-01 9.36915120e-01 | 9.75970771e-01 3.56357880e-01 9.36915120e-01 13 -3.65430356e-01 -4.95337156e-01 3.77832885e-01 | -3.65430356e-01 -4.95337156e-01 3.77832885e-01 14 -1.00280527e+00 5.00612310e-01 -9.21760605e-01 | -1.00280527e+00 5.00612310e-01 -9.21760605e-01 15 3.92264854e-01 -3.61633034e-01 -3.92987401e-01 | 3.92264854e-01 -3.61633034e-01 -3.92987401e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user19, PBC = TFF (Configuration in file "config-user19-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.2667181225025947 2^p V(r_1,...,r_N) = -2.266718122502595 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.51126510e-01 9.46600772e-01 7.49862649e-01 | 3.51126510e-01 9.46600772e-01 7.49862649e-01 1 -6.02555007e-01 -8.64619700e-01 8.98064374e-01 | -6.02555007e-01 -8.64619700e-01 8.98064374e-01 2 -1.12940991e-01 7.13402012e-01 -7.18558958e-01 | -1.12940991e-01 7.13402012e-01 -7.18558958e-01 3 3.64369487e-01 -7.95383084e-01 -9.29368064e-01 | 3.64369487e-01 -7.95383084e-01 -9.29368064e-01 4 3.51126510e-01 9.46600772e-01 7.49862649e-01 | 3.51126510e-01 9.46600772e-01 7.49862649e-01 5 -6.02555007e-01 -8.64619700e-01 8.98064374e-01 | -6.02555007e-01 -8.64619700e-01 8.98064374e-01 6 -1.12940991e-01 7.13402012e-01 -7.18558958e-01 | -1.12940991e-01 7.13402012e-01 -7.18558958e-01 7 3.64369487e-01 -7.95383084e-01 -9.29368064e-01 | 3.64369487e-01 -7.95383084e-01 -9.29368064e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user19, PBC = FTT (Configuration in file "config-user19-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.037812099673285 2^p V(r_1,...,r_N) = -3.0378120996732876 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.04983984e-01 -3.86033524e-02 1.68096709e-01 | 4.04983984e-01 -3.86033524e-02 1.68096709e-01 1 -3.92134828e-01 2.17525876e-01 5.54121405e-02 | -3.92134828e-01 2.17525876e-01 5.54121405e-02 2 -3.44563591e-01 -1.14142985e-01 -4.66428986e-02 | -3.44563591e-01 -1.14142985e-01 -4.66428986e-02 3 3.31714436e-01 -6.47795391e-02 -1.76865951e-01 | 3.31714436e-01 -6.47795391e-02 -1.76865951e-01 4 4.04983984e-01 -3.86033524e-02 1.68096709e-01 | 4.04983984e-01 -3.86033524e-02 1.68096709e-01 5 -3.92134828e-01 2.17525876e-01 5.54121405e-02 | -3.92134828e-01 2.17525876e-01 5.54121405e-02 6 -3.44563591e-01 -1.14142985e-01 -4.66428986e-02 | -3.44563591e-01 -1.14142985e-01 -4.66428986e-02 7 3.31714436e-01 -6.47795391e-02 -1.76865951e-01 | 3.31714436e-01 -6.47795391e-02 -1.76865951e-01 8 4.04983984e-01 -3.86033524e-02 1.68096709e-01 | 4.04983984e-01 -3.86033524e-02 1.68096709e-01 9 -3.92134828e-01 2.17525876e-01 5.54121405e-02 | -3.92134828e-01 2.17525876e-01 5.54121405e-02 10 -3.44563591e-01 -1.14142985e-01 -4.66428986e-02 | -3.44563591e-01 -1.14142985e-01 -4.66428986e-02 11 3.31714436e-01 -6.47795391e-02 -1.76865951e-01 | 3.31714436e-01 -6.47795391e-02 -1.76865951e-01 12 4.04983984e-01 -3.86033524e-02 1.68096709e-01 | 4.04983984e-01 -3.86033524e-02 1.68096709e-01 13 -3.92134828e-01 2.17525876e-01 5.54121405e-02 | -3.92134828e-01 2.17525876e-01 5.54121405e-02 14 -3.44563591e-01 -1.14142985e-01 -4.66428986e-02 | -3.44563591e-01 -1.14142985e-01 -4.66428986e-02 15 3.31714436e-01 -6.47795391e-02 -1.76865951e-01 | 3.31714436e-01 -6.47795391e-02 -1.76865951e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user19, PBC = FTF (Configuration in file "config-user19-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.4047716896399298 2^p V(r_1,...,r_N) = -1.4047716896399303 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.80966231e-01 2.38743499e-01 5.26589797e-01 | 3.80966231e-01 2.38743499e-01 5.26589797e-01 1 -5.64922935e-01 -1.73198129e-01 3.69444404e-01 | -5.64922935e-01 -1.73198129e-01 3.69444404e-01 2 -2.98969322e-01 6.77715642e-02 -3.82364042e-01 | -2.98969322e-01 6.77715642e-02 -3.82364042e-01 3 4.82926027e-01 -1.33316934e-01 -5.13670158e-01 | 4.82926027e-01 -1.33316934e-01 -5.13670158e-01 4 3.80966231e-01 2.38743499e-01 5.26589797e-01 | 3.80966231e-01 2.38743499e-01 5.26589797e-01 5 -5.64922935e-01 -1.73198129e-01 3.69444404e-01 | -5.64922935e-01 -1.73198129e-01 3.69444404e-01 6 -2.98969322e-01 6.77715642e-02 -3.82364042e-01 | -2.98969322e-01 6.77715642e-02 -3.82364042e-01 7 4.82926027e-01 -1.33316934e-01 -5.13670158e-01 | 4.82926027e-01 -1.33316934e-01 -5.13670158e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user19, PBC = FFT (Configuration in file "config-user19-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.2660495999621686 2^p V(r_1,...,r_N) = -1.2660495999621684 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.10569595e-01 4.42977025e-01 2.85586735e-01 | 4.10569595e-01 4.42977025e-01 2.85586735e-01 1 -4.10925777e-01 -3.27700374e-01 1.73715055e-01 | -4.10925777e-01 -3.27700374e-01 1.73715055e-01 2 -4.14622928e-01 3.35080947e-01 -1.67600118e-01 | -4.14622928e-01 3.35080947e-01 -1.67600118e-01 3 4.14979110e-01 -4.50357599e-01 -2.91701672e-01 | 4.14979110e-01 -4.50357599e-01 -2.91701672e-01 4 4.10569595e-01 4.42977025e-01 2.85586735e-01 | 4.10569595e-01 4.42977025e-01 2.85586735e-01 5 -4.10925777e-01 -3.27700374e-01 1.73715055e-01 | -4.10925777e-01 -3.27700374e-01 1.73715055e-01 6 -4.14622928e-01 3.35080947e-01 -1.67600118e-01 | -4.14622928e-01 3.35080947e-01 -1.67600118e-01 7 4.14979110e-01 -4.50357599e-01 -2.91701672e-01 | 4.14979110e-01 -4.50357599e-01 -2.91701672e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user20, PBC = TTT (Configuration in file "config-user20-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -11.83622499504947 2^p V(r_1,...,r_N) = -11.836224995049482 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.75892990e-01 -1.99000501e-01 -2.76423543e-01 | -1.75892990e-01 -1.99000501e-01 -2.76423543e-01 1 2.65656089e-01 7.25285527e-01 6.84059788e-01 | 2.65656089e-01 7.25285527e-01 6.84059788e-01 2 4.55119138e-01 -1.07224625e+00 -4.66925613e-01 | 4.55119138e-01 -1.07224625e+00 -4.66925613e-01 3 -5.44882237e-01 5.45961226e-01 5.92893672e-02 | -5.44882237e-01 5.45961226e-01 5.92893672e-02 4 -1.75892990e-01 -1.99000501e-01 -2.76423543e-01 | -1.75892990e-01 -1.99000501e-01 -2.76423543e-01 5 2.65656089e-01 7.25285527e-01 6.84059788e-01 | 2.65656089e-01 7.25285527e-01 6.84059788e-01 6 4.55119138e-01 -1.07224625e+00 -4.66925613e-01 | 4.55119138e-01 -1.07224625e+00 -4.66925613e-01 7 -5.44882237e-01 5.45961226e-01 5.92893672e-02 | -5.44882237e-01 5.45961226e-01 5.92893672e-02 8 -1.75892990e-01 -1.99000501e-01 -2.76423543e-01 | -1.75892990e-01 -1.99000501e-01 -2.76423543e-01 9 2.65656089e-01 7.25285527e-01 6.84059788e-01 | 2.65656089e-01 7.25285527e-01 6.84059788e-01 10 4.55119138e-01 -1.07224625e+00 -4.66925613e-01 | 4.55119138e-01 -1.07224625e+00 -4.66925613e-01 11 -5.44882237e-01 5.45961226e-01 5.92893672e-02 | -5.44882237e-01 5.45961226e-01 5.92893672e-02 12 -1.75892990e-01 -1.99000501e-01 -2.76423543e-01 | -1.75892990e-01 -1.99000501e-01 -2.76423543e-01 13 2.65656089e-01 7.25285527e-01 6.84059788e-01 | 2.65656089e-01 7.25285527e-01 6.84059788e-01 14 4.55119138e-01 -1.07224625e+00 -4.66925613e-01 | 4.55119138e-01 -1.07224625e+00 -4.66925613e-01 15 -5.44882237e-01 5.45961226e-01 5.92893672e-02 | -5.44882237e-01 5.45961226e-01 5.92893672e-02 16 -1.75892990e-01 -1.99000501e-01 -2.76423543e-01 | -1.75892990e-01 -1.99000501e-01 -2.76423543e-01 17 2.65656089e-01 7.25285527e-01 6.84059788e-01 | 2.65656089e-01 7.25285527e-01 6.84059788e-01 18 4.55119138e-01 -1.07224625e+00 -4.66925613e-01 | 4.55119138e-01 -1.07224625e+00 -4.66925613e-01 19 -5.44882237e-01 5.45961226e-01 5.92893672e-02 | -5.44882237e-01 5.45961226e-01 5.92893672e-02 20 -1.75892990e-01 -1.99000501e-01 -2.76423543e-01 | -1.75892990e-01 -1.99000501e-01 -2.76423543e-01 21 2.65656089e-01 7.25285527e-01 6.84059788e-01 | 2.65656089e-01 7.25285527e-01 6.84059788e-01 22 4.55119138e-01 -1.07224625e+00 -4.66925613e-01 | 4.55119138e-01 -1.07224625e+00 -4.66925613e-01 23 -5.44882237e-01 5.45961226e-01 5.92893672e-02 | -5.44882237e-01 5.45961226e-01 5.92893672e-02 24 -1.75892990e-01 -1.99000501e-01 -2.76423543e-01 | -1.75892990e-01 -1.99000501e-01 -2.76423543e-01 25 2.65656089e-01 7.25285527e-01 6.84059788e-01 | 2.65656089e-01 7.25285527e-01 6.84059788e-01 26 4.55119138e-01 -1.07224625e+00 -4.66925613e-01 | 4.55119138e-01 -1.07224625e+00 -4.66925613e-01 27 -5.44882237e-01 5.45961226e-01 5.92893672e-02 | -5.44882237e-01 5.45961226e-01 5.92893672e-02 28 -1.75892990e-01 -1.99000501e-01 -2.76423543e-01 | -1.75892990e-01 -1.99000501e-01 -2.76423543e-01 29 2.65656089e-01 7.25285527e-01 6.84059788e-01 | 2.65656089e-01 7.25285527e-01 6.84059788e-01 30 4.55119138e-01 -1.07224625e+00 -4.66925613e-01 | 4.55119138e-01 -1.07224625e+00 -4.66925613e-01 31 -5.44882237e-01 5.45961226e-01 5.92893672e-02 | -5.44882237e-01 5.45961226e-01 5.92893672e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user20, PBC = TTF (Configuration in file "config-user20-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.021258705990197 2^p V(r_1,...,r_N) = -4.0212587059901965 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.12527289e-01 3.42912691e-01 6.24876731e-01 | -2.12527289e-01 3.42912691e-01 6.24876731e-01 1 9.49227273e-02 -1.67765094e-01 3.96829722e-01 | 9.49227273e-02 -1.67765094e-01 3.96829722e-01 2 7.17927466e-01 5.84099268e-01 -6.48899059e-01 | 7.17927466e-01 5.84099268e-01 -6.48899059e-01 3 -6.00322904e-01 -7.59246865e-01 -3.72807394e-01 | -6.00322904e-01 -7.59246865e-01 -3.72807394e-01 4 -2.12527289e-01 3.42912691e-01 6.24876731e-01 | -2.12527289e-01 3.42912691e-01 6.24876731e-01 5 9.49227273e-02 -1.67765094e-01 3.96829722e-01 | 9.49227273e-02 -1.67765094e-01 3.96829722e-01 6 7.17927466e-01 5.84099268e-01 -6.48899059e-01 | 7.17927466e-01 5.84099268e-01 -6.48899059e-01 7 -6.00322904e-01 -7.59246865e-01 -3.72807394e-01 | -6.00322904e-01 -7.59246865e-01 -3.72807394e-01 8 -2.12527289e-01 3.42912691e-01 6.24876731e-01 | -2.12527289e-01 3.42912691e-01 6.24876731e-01 9 9.49227273e-02 -1.67765094e-01 3.96829722e-01 | 9.49227273e-02 -1.67765094e-01 3.96829722e-01 10 7.17927466e-01 5.84099268e-01 -6.48899059e-01 | 7.17927466e-01 5.84099268e-01 -6.48899059e-01 11 -6.00322904e-01 -7.59246865e-01 -3.72807394e-01 | -6.00322904e-01 -7.59246865e-01 -3.72807394e-01 12 -2.12527289e-01 3.42912691e-01 6.24876731e-01 | -2.12527289e-01 3.42912691e-01 6.24876731e-01 13 9.49227273e-02 -1.67765094e-01 3.96829722e-01 | 9.49227273e-02 -1.67765094e-01 3.96829722e-01 14 7.17927466e-01 5.84099268e-01 -6.48899059e-01 | 7.17927466e-01 5.84099268e-01 -6.48899059e-01 15 -6.00322904e-01 -7.59246865e-01 -3.72807394e-01 | -6.00322904e-01 -7.59246865e-01 -3.72807394e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user20, PBC = TFT (Configuration in file "config-user20-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.377166274831455 2^p V(r_1,...,r_N) = -4.377166274831461 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.31839301e-01 8.38816903e-01 -4.59628532e-01 | 3.31839301e-01 8.38816903e-01 -4.59628532e-01 1 -5.32977793e-01 -7.77157858e-01 -4.77862487e-01 | -5.32977793e-01 -7.77157858e-01 -4.77862487e-01 2 -8.27302543e-02 5.41625899e-01 3.59415245e-01 | -8.27302543e-02 5.41625899e-01 3.59415245e-01 3 2.83868747e-01 -6.03284943e-01 5.78075774e-01 | 2.83868747e-01 -6.03284943e-01 5.78075774e-01 4 3.31839301e-01 8.38816903e-01 -4.59628532e-01 | 3.31839301e-01 8.38816903e-01 -4.59628532e-01 5 -5.32977793e-01 -7.77157858e-01 -4.77862487e-01 | -5.32977793e-01 -7.77157858e-01 -4.77862487e-01 6 -8.27302543e-02 5.41625899e-01 3.59415245e-01 | -8.27302543e-02 5.41625899e-01 3.59415245e-01 7 2.83868747e-01 -6.03284943e-01 5.78075774e-01 | 2.83868747e-01 -6.03284943e-01 5.78075774e-01 8 3.31839301e-01 8.38816903e-01 -4.59628532e-01 | 3.31839301e-01 8.38816903e-01 -4.59628532e-01 9 -5.32977793e-01 -7.77157858e-01 -4.77862487e-01 | -5.32977793e-01 -7.77157858e-01 -4.77862487e-01 10 -8.27302543e-02 5.41625899e-01 3.59415245e-01 | -8.27302543e-02 5.41625899e-01 3.59415245e-01 11 2.83868747e-01 -6.03284943e-01 5.78075774e-01 | 2.83868747e-01 -6.03284943e-01 5.78075774e-01 12 3.31839301e-01 8.38816903e-01 -4.59628532e-01 | 3.31839301e-01 8.38816903e-01 -4.59628532e-01 13 -5.32977793e-01 -7.77157858e-01 -4.77862487e-01 | -5.32977793e-01 -7.77157858e-01 -4.77862487e-01 14 -8.27302543e-02 5.41625899e-01 3.59415245e-01 | -8.27302543e-02 5.41625899e-01 3.59415245e-01 15 2.83868747e-01 -6.03284943e-01 5.78075774e-01 | 2.83868747e-01 -6.03284943e-01 5.78075774e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user20, PBC = TFF (Configuration in file "config-user20-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.946558684687548 2^p V(r_1,...,r_N) = -1.9465586846875478 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.88865535e-01 7.30649798e-01 6.28195767e-01 | 3.88865535e-01 7.30649798e-01 6.28195767e-01 1 -3.30758606e-01 -7.51747435e-01 7.02697292e-01 | -3.30758606e-01 -7.51747435e-01 7.02697292e-01 2 -3.06916740e-01 6.79547939e-01 -7.18440333e-01 | -3.06916740e-01 6.79547939e-01 -7.18440333e-01 3 2.48809811e-01 -6.58450302e-01 -6.12452726e-01 | 2.48809811e-01 -6.58450302e-01 -6.12452726e-01 4 3.88865535e-01 7.30649798e-01 6.28195767e-01 | 3.88865535e-01 7.30649798e-01 6.28195767e-01 5 -3.30758606e-01 -7.51747435e-01 7.02697292e-01 | -3.30758606e-01 -7.51747435e-01 7.02697292e-01 6 -3.06916740e-01 6.79547939e-01 -7.18440333e-01 | -3.06916740e-01 6.79547939e-01 -7.18440333e-01 7 2.48809811e-01 -6.58450302e-01 -6.12452726e-01 | 2.48809811e-01 -6.58450302e-01 -6.12452726e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user20, PBC = FTT (Configuration in file "config-user20-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.9841531839270434 2^p V(r_1,...,r_N) = -3.984153183927047 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.91000855e-01 7.34964967e-01 -6.02519929e-01 | 4.91000855e-01 7.34964967e-01 -6.02519929e-01 1 -4.07643377e-01 -2.89756568e-01 1.63380223e-01 | -4.07643377e-01 -2.89756568e-01 1.63380223e-01 2 -4.01866055e-01 2.60843991e-01 -1.97151925e-01 | -4.01866055e-01 2.60843991e-01 -1.97151925e-01 3 3.18508576e-01 -7.06052389e-01 6.36291632e-01 | 3.18508576e-01 -7.06052389e-01 6.36291632e-01 4 4.91000855e-01 7.34964967e-01 -6.02519929e-01 | 4.91000855e-01 7.34964967e-01 -6.02519929e-01 5 -4.07643377e-01 -2.89756568e-01 1.63380223e-01 | -4.07643377e-01 -2.89756568e-01 1.63380223e-01 6 -4.01866055e-01 2.60843991e-01 -1.97151925e-01 | -4.01866055e-01 2.60843991e-01 -1.97151925e-01 7 3.18508576e-01 -7.06052389e-01 6.36291632e-01 | 3.18508576e-01 -7.06052389e-01 6.36291632e-01 8 4.91000855e-01 7.34964967e-01 -6.02519929e-01 | 4.91000855e-01 7.34964967e-01 -6.02519929e-01 9 -4.07643377e-01 -2.89756568e-01 1.63380223e-01 | -4.07643377e-01 -2.89756568e-01 1.63380223e-01 10 -4.01866055e-01 2.60843991e-01 -1.97151925e-01 | -4.01866055e-01 2.60843991e-01 -1.97151925e-01 11 3.18508576e-01 -7.06052389e-01 6.36291632e-01 | 3.18508576e-01 -7.06052389e-01 6.36291632e-01 12 4.91000855e-01 7.34964967e-01 -6.02519929e-01 | 4.91000855e-01 7.34964967e-01 -6.02519929e-01 13 -4.07643377e-01 -2.89756568e-01 1.63380223e-01 | -4.07643377e-01 -2.89756568e-01 1.63380223e-01 14 -4.01866055e-01 2.60843991e-01 -1.97151925e-01 | -4.01866055e-01 2.60843991e-01 -1.97151925e-01 15 3.18508576e-01 -7.06052389e-01 6.36291632e-01 | 3.18508576e-01 -7.06052389e-01 6.36291632e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user20, PBC = FTF (Configuration in file "config-user20-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.0937049633128995 2^p V(r_1,...,r_N) = -2.0937049633129 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.67715331e-01 -4.47266103e-01 6.74662368e-01 | 9.67715331e-01 -4.47266103e-01 6.74662368e-01 1 -5.06715161e-01 8.41353045e-01 7.33447806e-01 | -5.06715161e-01 8.41353045e-01 7.33447806e-01 2 -9.66113204e-01 -6.71094552e-01 -8.47480848e-01 | -9.66113204e-01 -6.71094552e-01 -8.47480848e-01 3 5.05113034e-01 2.77007610e-01 -5.60629326e-01 | 5.05113034e-01 2.77007610e-01 -5.60629326e-01 4 9.67715331e-01 -4.47266103e-01 6.74662368e-01 | 9.67715331e-01 -4.47266103e-01 6.74662368e-01 5 -5.06715161e-01 8.41353045e-01 7.33447806e-01 | -5.06715161e-01 8.41353045e-01 7.33447806e-01 6 -9.66113204e-01 -6.71094552e-01 -8.47480848e-01 | -9.66113204e-01 -6.71094552e-01 -8.47480848e-01 7 5.05113034e-01 2.77007610e-01 -5.60629326e-01 | 5.05113034e-01 2.77007610e-01 -5.60629326e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = user20, PBC = FFT (Configuration in file "config-user20-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.256140462104494 2^p V(r_1,...,r_N) = -1.2561404621044943 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.96721574e-01 3.58632658e-01 1.69824692e-01 | 2.96721574e-01 3.58632658e-01 1.69824692e-01 1 -4.96219965e-01 -3.76824624e-01 4.31433501e-01 | -4.96219965e-01 -3.76824624e-01 4.31433501e-01 2 -3.87410937e-01 3.22838797e-01 -1.91632715e-01 | -3.87410937e-01 3.22838797e-01 -1.91632715e-01 3 5.86909327e-01 -3.04646831e-01 -4.09625478e-01 | 5.86909327e-01 -3.04646831e-01 -4.09625478e-01 4 2.96721574e-01 3.58632658e-01 1.69824692e-01 | 2.96721574e-01 3.58632658e-01 1.69824692e-01 5 -4.96219965e-01 -3.76824624e-01 4.31433501e-01 | -4.96219965e-01 -3.76824624e-01 4.31433501e-01 6 -3.87410937e-01 3.22838797e-01 -1.91632715e-01 | -3.87410937e-01 3.22838797e-01 -1.91632715e-01 7 5.86909327e-01 -3.04646831e-01 -4.09625478e-01 | 5.86909327e-01 -3.04646831e-01 -4.09625478e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ERROR: Unable to perform verification check. Message = [Errno 36] File name too long: 'output/config-AcAgAlAmArAsAtAuBBaBeBhBiBkBrCCaCdCeCfClCmCnCoCrCsCuDbDsDyErEsEuFFeFlFmFrGaGdGeHHeHfHgHoHsIInIrKKrLaLiLrLuLvMcMdMgMnMoMtNNaNbNdNeNhNiNoNpOOgOsPPaPbPdPmPoPrPtPuRaRbReRfRgRhRnRuSSbScSeSgSiSmSnSrTaTbTcTeThTiTlTmTsUVWXeYYbZnZruser01user02user03user04user05user06user07user08user09user10user11user12user13user14user15user16user17user18user19user20-TTT.xyz' === Verification check vc-periodicity-support end (2022-11-30 10:15:49) ===