!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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)) = 69222.77428469103 2^p V(r_1,...,r_N) = 69222.77428469635 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.08369460e+03 -5.34183382e+04 2.71053942e+04 | -6.08369460e+03 -5.34183382e+04 2.71053942e+04 1 1.63267023e+04 3.50428210e+04 -2.02705237e+04 | 1.63267023e+04 3.50428210e+04 -2.02705237e+04 2 5.93286636e+03 -2.34988153e+04 2.66506512e+04 | 5.93286636e+03 -2.34988153e+04 2.66506512e+04 3 -1.61758741e+04 4.18743325e+04 -3.34855217e+04 | -1.61758741e+04 4.18743325e+04 -3.34855217e+04 4 -6.08369460e+03 -5.34183382e+04 2.71053942e+04 | -6.08369460e+03 -5.34183382e+04 2.71053942e+04 5 1.63267023e+04 3.50428210e+04 -2.02705237e+04 | 1.63267023e+04 3.50428210e+04 -2.02705237e+04 6 5.93286636e+03 -2.34988153e+04 2.66506512e+04 | 5.93286636e+03 -2.34988153e+04 2.66506512e+04 7 -1.61758741e+04 4.18743325e+04 -3.34855217e+04 | -1.61758741e+04 4.18743325e+04 -3.34855217e+04 8 -6.08369460e+03 -5.34183382e+04 2.71053942e+04 | -6.08369460e+03 -5.34183382e+04 2.71053942e+04 9 1.63267023e+04 3.50428210e+04 -2.02705237e+04 | 1.63267023e+04 3.50428210e+04 -2.02705237e+04 10 5.93286636e+03 -2.34988153e+04 2.66506512e+04 | 5.93286636e+03 -2.34988153e+04 2.66506512e+04 11 -1.61758741e+04 4.18743325e+04 -3.34855217e+04 | -1.61758741e+04 4.18743325e+04 -3.34855217e+04 12 -6.08369460e+03 -5.34183382e+04 2.71053942e+04 | -6.08369460e+03 -5.34183382e+04 2.71053942e+04 13 1.63267023e+04 3.50428210e+04 -2.02705237e+04 | 1.63267023e+04 3.50428210e+04 -2.02705237e+04 14 5.93286636e+03 -2.34988153e+04 2.66506512e+04 | 5.93286636e+03 -2.34988153e+04 2.66506512e+04 15 -1.61758741e+04 4.18743325e+04 -3.34855217e+04 | -1.61758741e+04 4.18743325e+04 -3.34855217e+04 16 -6.08369460e+03 -5.34183382e+04 2.71053942e+04 | -6.08369460e+03 -5.34183382e+04 2.71053942e+04 17 1.63267023e+04 3.50428210e+04 -2.02705237e+04 | 1.63267023e+04 3.50428210e+04 -2.02705237e+04 18 5.93286636e+03 -2.34988153e+04 2.66506512e+04 | 5.93286636e+03 -2.34988153e+04 2.66506512e+04 19 -1.61758741e+04 4.18743325e+04 -3.34855217e+04 | -1.61758741e+04 4.18743325e+04 -3.34855217e+04 20 -6.08369460e+03 -5.34183382e+04 2.71053942e+04 | -6.08369460e+03 -5.34183382e+04 2.71053942e+04 21 1.63267023e+04 3.50428210e+04 -2.02705237e+04 | 1.63267023e+04 3.50428210e+04 -2.02705237e+04 22 5.93286636e+03 -2.34988153e+04 2.66506512e+04 | 5.93286636e+03 -2.34988153e+04 2.66506512e+04 23 -1.61758741e+04 4.18743325e+04 -3.34855217e+04 | -1.61758741e+04 4.18743325e+04 -3.34855217e+04 24 -6.08369460e+03 -5.34183382e+04 2.71053942e+04 | -6.08369460e+03 -5.34183382e+04 2.71053942e+04 25 1.63267023e+04 3.50428210e+04 -2.02705237e+04 | 1.63267023e+04 3.50428210e+04 -2.02705237e+04 26 5.93286636e+03 -2.34988153e+04 2.66506512e+04 | 5.93286636e+03 -2.34988153e+04 2.66506512e+04 27 -1.61758741e+04 4.18743325e+04 -3.34855217e+04 | -1.61758741e+04 4.18743325e+04 -3.34855217e+04 28 -6.08369460e+03 -5.34183382e+04 2.71053942e+04 | -6.08369460e+03 -5.34183382e+04 2.71053942e+04 29 1.63267023e+04 3.50428210e+04 -2.02705237e+04 | 1.63267023e+04 3.50428210e+04 -2.02705237e+04 30 5.93286636e+03 -2.34988153e+04 2.66506512e+04 | 5.93286636e+03 -2.34988153e+04 2.66506512e+04 31 -1.61758741e+04 4.18743325e+04 -3.34855217e+04 | -1.61758741e+04 4.18743325e+04 -3.34855217e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 4968.10297543425 2^p V(r_1,...,r_N) = 4968.102975434229 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.18711000e+03 -4.10716337e+03 -3.55712531e+03 | -4.18711000e+03 -4.10716337e+03 -3.55712531e+03 1 3.78807124e+03 3.42669012e+03 -1.19267117e+03 | 3.78807124e+03 3.42669012e+03 -1.19267117e+03 2 2.44083428e+03 -1.23095302e+03 2.34325328e+03 | 2.44083428e+03 -1.23095302e+03 2.34325328e+03 3 -2.04179552e+03 1.91142626e+03 2.40654321e+03 | -2.04179552e+03 1.91142626e+03 2.40654321e+03 4 -4.18711000e+03 -4.10716337e+03 -3.55712531e+03 | -4.18711000e+03 -4.10716337e+03 -3.55712531e+03 5 3.78807124e+03 3.42669012e+03 -1.19267117e+03 | 3.78807124e+03 3.42669012e+03 -1.19267117e+03 6 2.44083428e+03 -1.23095302e+03 2.34325328e+03 | 2.44083428e+03 -1.23095302e+03 2.34325328e+03 7 -2.04179552e+03 1.91142626e+03 2.40654321e+03 | -2.04179552e+03 1.91142626e+03 2.40654321e+03 8 -4.18711000e+03 -4.10716337e+03 -3.55712531e+03 | -4.18711000e+03 -4.10716337e+03 -3.55712531e+03 9 3.78807124e+03 3.42669012e+03 -1.19267117e+03 | 3.78807124e+03 3.42669012e+03 -1.19267117e+03 10 2.44083428e+03 -1.23095302e+03 2.34325328e+03 | 2.44083428e+03 -1.23095302e+03 2.34325328e+03 11 -2.04179552e+03 1.91142626e+03 2.40654321e+03 | -2.04179552e+03 1.91142626e+03 2.40654321e+03 12 -4.18711000e+03 -4.10716337e+03 -3.55712531e+03 | -4.18711000e+03 -4.10716337e+03 -3.55712531e+03 13 3.78807124e+03 3.42669012e+03 -1.19267117e+03 | 3.78807124e+03 3.42669012e+03 -1.19267117e+03 14 2.44083428e+03 -1.23095302e+03 2.34325328e+03 | 2.44083428e+03 -1.23095302e+03 2.34325328e+03 15 -2.04179552e+03 1.91142626e+03 2.40654321e+03 | -2.04179552e+03 1.91142626e+03 2.40654321e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1527668.2671936594 2^p V(r_1,...,r_N) = 1527668.2671936732 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.24846881e+06 -2.23001172e+06 -9.07532828e+05 | 2.24846881e+06 -2.23001172e+06 -9.07532828e+05 1 4.13066490e+05 2.64351132e+06 -4.66844715e+06 | 4.13066490e+05 2.64351132e+06 -4.66844715e+06 2 -2.65741960e+06 -4.24102829e+05 5.56998472e+06 | -2.65741960e+06 -4.24102829e+05 5.56998472e+06 3 -4.11569546e+03 1.06032252e+04 5.99525624e+03 | -4.11569546e+03 1.06032252e+04 5.99525624e+03 4 2.24846881e+06 -2.23001172e+06 -9.07532828e+05 | 2.24846881e+06 -2.23001172e+06 -9.07532828e+05 5 4.13066490e+05 2.64351132e+06 -4.66844715e+06 | 4.13066490e+05 2.64351132e+06 -4.66844715e+06 6 -2.65741960e+06 -4.24102829e+05 5.56998472e+06 | -2.65741960e+06 -4.24102829e+05 5.56998472e+06 7 -4.11569546e+03 1.06032252e+04 5.99525624e+03 | -4.11569546e+03 1.06032252e+04 5.99525624e+03 8 2.24846881e+06 -2.23001172e+06 -9.07532828e+05 | 2.24846881e+06 -2.23001172e+06 -9.07532828e+05 9 4.13066490e+05 2.64351132e+06 -4.66844715e+06 | 4.13066490e+05 2.64351132e+06 -4.66844715e+06 10 -2.65741960e+06 -4.24102829e+05 5.56998472e+06 | -2.65741960e+06 -4.24102829e+05 5.56998472e+06 11 -4.11569546e+03 1.06032252e+04 5.99525624e+03 | -4.11569546e+03 1.06032252e+04 5.99525624e+03 12 2.24846881e+06 -2.23001172e+06 -9.07532828e+05 | 2.24846881e+06 -2.23001172e+06 -9.07532828e+05 13 4.13066490e+05 2.64351132e+06 -4.66844715e+06 | 4.13066490e+05 2.64351132e+06 -4.66844715e+06 14 -2.65741960e+06 -4.24102829e+05 5.56998472e+06 | -2.65741960e+06 -4.24102829e+05 5.56998472e+06 15 -4.11569546e+03 1.06032252e+04 5.99525624e+03 | -4.11569546e+03 1.06032252e+04 5.99525624e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 173865.57369581133 2^p V(r_1,...,r_N) = 173865.57369581133 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.83261510e+05 -3.86126693e+05 -4.29653563e+05 | -7.83261510e+05 -3.86126693e+05 -4.29653563e+05 1 6.16659604e+05 5.93414640e+05 -4.58354528e+04 | 6.16659604e+05 5.93414640e+05 -4.58354528e+04 2 2.43311371e+05 -3.27207184e+05 3.73500212e+05 | 2.43311371e+05 -3.27207184e+05 3.73500212e+05 3 -7.67094646e+04 1.19919237e+05 1.01988804e+05 | -7.67094646e+04 1.19919237e+05 1.01988804e+05 4 -7.83261510e+05 -3.86126693e+05 -4.29653563e+05 | -7.83261510e+05 -3.86126693e+05 -4.29653563e+05 5 6.16659604e+05 5.93414640e+05 -4.58354528e+04 | 6.16659604e+05 5.93414640e+05 -4.58354528e+04 6 2.43311371e+05 -3.27207184e+05 3.73500212e+05 | 2.43311371e+05 -3.27207184e+05 3.73500212e+05 7 -7.67094646e+04 1.19919237e+05 1.01988804e+05 | -7.67094646e+04 1.19919237e+05 1.01988804e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 51166.01113166741 2^p V(r_1,...,r_N) = 51166.011131667845 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.32578395e+04 1.32794698e+05 5.82730615e+03 | -7.32578395e+04 1.32794698e+05 5.82730615e+03 1 8.82481473e+04 -9.19500815e+04 4.83930626e+04 | 8.82481473e+04 -9.19500815e+04 4.83930626e+04 2 2.74604149e+03 1.40203717e+03 -8.74881581e+02 | 2.74604149e+03 1.40203717e+03 -8.74881581e+02 3 -1.77363493e+04 -4.22466539e+04 -5.33454872e+04 | -1.77363493e+04 -4.22466539e+04 -5.33454872e+04 4 -7.32578395e+04 1.32794698e+05 5.82730615e+03 | -7.32578395e+04 1.32794698e+05 5.82730615e+03 5 8.82481473e+04 -9.19500815e+04 4.83930626e+04 | 8.82481473e+04 -9.19500815e+04 4.83930626e+04 6 2.74604149e+03 1.40203717e+03 -8.74881581e+02 | 2.74604149e+03 1.40203717e+03 -8.74881581e+02 7 -1.77363493e+04 -4.22466539e+04 -5.33454872e+04 | -1.77363493e+04 -4.22466539e+04 -5.33454872e+04 8 -7.32578395e+04 1.32794698e+05 5.82730615e+03 | -7.32578395e+04 1.32794698e+05 5.82730615e+03 9 8.82481473e+04 -9.19500815e+04 4.83930626e+04 | 8.82481473e+04 -9.19500815e+04 4.83930626e+04 10 2.74604149e+03 1.40203717e+03 -8.74881581e+02 | 2.74604149e+03 1.40203717e+03 -8.74881581e+02 11 -1.77363493e+04 -4.22466539e+04 -5.33454872e+04 | -1.77363493e+04 -4.22466539e+04 -5.33454872e+04 12 -7.32578395e+04 1.32794698e+05 5.82730615e+03 | -7.32578395e+04 1.32794698e+05 5.82730615e+03 13 8.82481473e+04 -9.19500815e+04 4.83930626e+04 | 8.82481473e+04 -9.19500815e+04 4.83930626e+04 14 2.74604149e+03 1.40203717e+03 -8.74881581e+02 | 2.74604149e+03 1.40203717e+03 -8.74881581e+02 15 -1.77363493e+04 -4.22466539e+04 -5.33454872e+04 | -1.77363493e+04 -4.22466539e+04 -5.33454872e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 28114873.946540557 2^p V(r_1,...,r_N) = 28114873.94654061 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.72182643e+08 -2.25158886e+08 -3.36705805e+08 | 1.72182643e+08 -2.25158886e+08 -3.36705805e+08 1 5.10332809e+06 4.04584761e+06 1.76882524e+03 | 5.10332809e+06 4.04584761e+06 1.76882524e+03 2 3.92372235e+05 -1.30480851e+06 6.81993846e+05 | 3.92372235e+05 -1.30480851e+06 6.81993846e+05 3 -1.77678343e+08 2.22417847e+08 3.36022042e+08 | -1.77678343e+08 2.22417847e+08 3.36022042e+08 4 1.72182643e+08 -2.25158886e+08 -3.36705805e+08 | 1.72182643e+08 -2.25158886e+08 -3.36705805e+08 5 5.10332809e+06 4.04584761e+06 1.76882524e+03 | 5.10332809e+06 4.04584761e+06 1.76882524e+03 6 3.92372235e+05 -1.30480851e+06 6.81993846e+05 | 3.92372235e+05 -1.30480851e+06 6.81993846e+05 7 -1.77678343e+08 2.22417847e+08 3.36022042e+08 | -1.77678343e+08 2.22417847e+08 3.36022042e+08 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1974.1117038968466 2^p V(r_1,...,r_N) = 1974.1117038968466 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.07148299e+03 -2.15781328e+03 1.44234755e+03 | -1.07148299e+03 -2.15781328e+03 1.44234755e+03 1 4.93291105e+03 1.56219530e+03 3.17078089e+03 | 4.93291105e+03 1.56219530e+03 3.17078089e+03 2 8.17870830e+02 -1.98530766e+03 5.17153262e+02 | 8.17870830e+02 -1.98530766e+03 5.17153262e+02 3 -4.67929889e+03 2.58092564e+03 -5.13028170e+03 | -4.67929889e+03 2.58092564e+03 -5.13028170e+03 4 -1.07148299e+03 -2.15781328e+03 1.44234755e+03 | -1.07148299e+03 -2.15781328e+03 1.44234755e+03 5 4.93291105e+03 1.56219530e+03 3.17078089e+03 | 4.93291105e+03 1.56219530e+03 3.17078089e+03 6 8.17870830e+02 -1.98530766e+03 5.17153262e+02 | 8.17870830e+02 -1.98530766e+03 5.17153262e+02 7 -4.67929889e+03 2.58092564e+03 -5.13028170e+03 | -4.67929889e+03 2.58092564e+03 -5.13028170e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 948.8831155280287 2^p V(r_1,...,r_N) = 948.8831155280263 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.27732939e+02 -1.97563098e+02 -1.55943703e+02 | -3.27732939e+02 -1.97563098e+02 -1.55943703e+02 1 3.02374764e+02 9.99312295e+01 -4.07869414e+02 | 3.02374764e+02 9.99312295e+01 -4.07869414e+02 2 -1.51619069e+02 -4.70758845e+02 1.59333325e+02 | -1.51619069e+02 -4.70758845e+02 1.59333325e+02 3 1.76977243e+02 5.68390713e+02 4.04479792e+02 | 1.76977243e+02 5.68390713e+02 4.04479792e+02 4 -3.27732939e+02 -1.97563098e+02 -1.55943703e+02 | -3.27732939e+02 -1.97563098e+02 -1.55943703e+02 5 3.02374764e+02 9.99312295e+01 -4.07869414e+02 | 3.02374764e+02 9.99312295e+01 -4.07869414e+02 6 -1.51619069e+02 -4.70758845e+02 1.59333325e+02 | -1.51619069e+02 -4.70758845e+02 1.59333325e+02 7 1.76977243e+02 5.68390713e+02 4.04479792e+02 | 1.76977243e+02 5.68390713e+02 4.04479792e+02 8 -3.27732939e+02 -1.97563098e+02 -1.55943703e+02 | -3.27732939e+02 -1.97563098e+02 -1.55943703e+02 9 3.02374764e+02 9.99312295e+01 -4.07869414e+02 | 3.02374764e+02 9.99312295e+01 -4.07869414e+02 10 -1.51619069e+02 -4.70758845e+02 1.59333325e+02 | -1.51619069e+02 -4.70758845e+02 1.59333325e+02 11 1.76977243e+02 5.68390713e+02 4.04479792e+02 | 1.76977243e+02 5.68390713e+02 4.04479792e+02 12 -3.27732939e+02 -1.97563098e+02 -1.55943703e+02 | -3.27732939e+02 -1.97563098e+02 -1.55943703e+02 13 3.02374764e+02 9.99312295e+01 -4.07869414e+02 | 3.02374764e+02 9.99312295e+01 -4.07869414e+02 14 -1.51619069e+02 -4.70758845e+02 1.59333325e+02 | -1.51619069e+02 -4.70758845e+02 1.59333325e+02 15 1.76977243e+02 5.68390713e+02 4.04479792e+02 | 1.76977243e+02 5.68390713e+02 4.04479792e+02 16 -3.27732939e+02 -1.97563098e+02 -1.55943703e+02 | -3.27732939e+02 -1.97563098e+02 -1.55943703e+02 17 3.02374764e+02 9.99312295e+01 -4.07869414e+02 | 3.02374764e+02 9.99312295e+01 -4.07869414e+02 18 -1.51619069e+02 -4.70758845e+02 1.59333325e+02 | -1.51619069e+02 -4.70758845e+02 1.59333325e+02 19 1.76977243e+02 5.68390713e+02 4.04479792e+02 | 1.76977243e+02 5.68390713e+02 4.04479792e+02 20 -3.27732939e+02 -1.97563098e+02 -1.55943703e+02 | -3.27732939e+02 -1.97563098e+02 -1.55943703e+02 21 3.02374764e+02 9.99312295e+01 -4.07869414e+02 | 3.02374764e+02 9.99312295e+01 -4.07869414e+02 22 -1.51619069e+02 -4.70758845e+02 1.59333325e+02 | -1.51619069e+02 -4.70758845e+02 1.59333325e+02 23 1.76977243e+02 5.68390713e+02 4.04479792e+02 | 1.76977243e+02 5.68390713e+02 4.04479792e+02 24 -3.27732939e+02 -1.97563098e+02 -1.55943703e+02 | -3.27732939e+02 -1.97563098e+02 -1.55943703e+02 25 3.02374764e+02 9.99312295e+01 -4.07869414e+02 | 3.02374764e+02 9.99312295e+01 -4.07869414e+02 26 -1.51619069e+02 -4.70758845e+02 1.59333325e+02 | -1.51619069e+02 -4.70758845e+02 1.59333325e+02 27 1.76977243e+02 5.68390713e+02 4.04479792e+02 | 1.76977243e+02 5.68390713e+02 4.04479792e+02 28 -3.27732939e+02 -1.97563098e+02 -1.55943703e+02 | -3.27732939e+02 -1.97563098e+02 -1.55943703e+02 29 3.02374764e+02 9.99312295e+01 -4.07869414e+02 | 3.02374764e+02 9.99312295e+01 -4.07869414e+02 30 -1.51619069e+02 -4.70758845e+02 1.59333325e+02 | -1.51619069e+02 -4.70758845e+02 1.59333325e+02 31 1.76977243e+02 5.68390713e+02 4.04479792e+02 | 1.76977243e+02 5.68390713e+02 4.04479792e+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)) = 1615.059684971372 2^p V(r_1,...,r_N) = 1615.0596849713786 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.82458360e+02 -5.01087823e+02 -1.05404551e+03 | 8.82458360e+02 -5.01087823e+02 -1.05404551e+03 1 -3.43550663e+02 1.28671307e+03 -1.02848820e+03 | -3.43550663e+02 1.28671307e+03 -1.02848820e+03 2 -6.61522888e+02 -8.83006285e+02 1.73412082e+03 | -6.61522888e+02 -8.83006285e+02 1.73412082e+03 3 1.22615191e+02 9.73810382e+01 3.48412895e+02 | 1.22615191e+02 9.73810382e+01 3.48412895e+02 4 8.82458360e+02 -5.01087823e+02 -1.05404551e+03 | 8.82458360e+02 -5.01087823e+02 -1.05404551e+03 5 -3.43550663e+02 1.28671307e+03 -1.02848820e+03 | -3.43550663e+02 1.28671307e+03 -1.02848820e+03 6 -6.61522888e+02 -8.83006285e+02 1.73412082e+03 | -6.61522888e+02 -8.83006285e+02 1.73412082e+03 7 1.22615191e+02 9.73810382e+01 3.48412895e+02 | 1.22615191e+02 9.73810382e+01 3.48412895e+02 8 8.82458360e+02 -5.01087823e+02 -1.05404551e+03 | 8.82458360e+02 -5.01087823e+02 -1.05404551e+03 9 -3.43550663e+02 1.28671307e+03 -1.02848820e+03 | -3.43550663e+02 1.28671307e+03 -1.02848820e+03 10 -6.61522888e+02 -8.83006285e+02 1.73412082e+03 | -6.61522888e+02 -8.83006285e+02 1.73412082e+03 11 1.22615191e+02 9.73810382e+01 3.48412895e+02 | 1.22615191e+02 9.73810382e+01 3.48412895e+02 12 8.82458360e+02 -5.01087823e+02 -1.05404551e+03 | 8.82458360e+02 -5.01087823e+02 -1.05404551e+03 13 -3.43550663e+02 1.28671307e+03 -1.02848820e+03 | -3.43550663e+02 1.28671307e+03 -1.02848820e+03 14 -6.61522888e+02 -8.83006285e+02 1.73412082e+03 | -6.61522888e+02 -8.83006285e+02 1.73412082e+03 15 1.22615191e+02 9.73810382e+01 3.48412895e+02 | 1.22615191e+02 9.73810382e+01 3.48412895e+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)) = 3033.9699534573633 2^p V(r_1,...,r_N) = 3033.9699534573665 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.11792057e+02 -2.22557820e+03 2.45966341e+03 | -4.11792057e+02 -2.22557820e+03 2.45966341e+03 1 4.44676803e+02 8.91071620e+02 -4.32300375e+02 | 4.44676803e+02 8.91071620e+02 -4.32300375e+02 2 1.55317962e+03 -1.58112187e+03 -1.87298384e+01 | 1.55317962e+03 -1.58112187e+03 -1.87298384e+01 3 -1.58606436e+03 2.91562845e+03 -2.00863319e+03 | -1.58606436e+03 2.91562845e+03 -2.00863319e+03 4 -4.11792057e+02 -2.22557820e+03 2.45966341e+03 | -4.11792057e+02 -2.22557820e+03 2.45966341e+03 5 4.44676803e+02 8.91071620e+02 -4.32300375e+02 | 4.44676803e+02 8.91071620e+02 -4.32300375e+02 6 1.55317962e+03 -1.58112187e+03 -1.87298384e+01 | 1.55317962e+03 -1.58112187e+03 -1.87298384e+01 7 -1.58606436e+03 2.91562845e+03 -2.00863319e+03 | -1.58606436e+03 2.91562845e+03 -2.00863319e+03 8 -4.11792057e+02 -2.22557820e+03 2.45966341e+03 | -4.11792057e+02 -2.22557820e+03 2.45966341e+03 9 4.44676803e+02 8.91071620e+02 -4.32300375e+02 | 4.44676803e+02 8.91071620e+02 -4.32300375e+02 10 1.55317962e+03 -1.58112187e+03 -1.87298384e+01 | 1.55317962e+03 -1.58112187e+03 -1.87298384e+01 11 -1.58606436e+03 2.91562845e+03 -2.00863319e+03 | -1.58606436e+03 2.91562845e+03 -2.00863319e+03 12 -4.11792057e+02 -2.22557820e+03 2.45966341e+03 | -4.11792057e+02 -2.22557820e+03 2.45966341e+03 13 4.44676803e+02 8.91071620e+02 -4.32300375e+02 | 4.44676803e+02 8.91071620e+02 -4.32300375e+02 14 1.55317962e+03 -1.58112187e+03 -1.87298384e+01 | 1.55317962e+03 -1.58112187e+03 -1.87298384e+01 15 -1.58606436e+03 2.91562845e+03 -2.00863319e+03 | -1.58606436e+03 2.91562845e+03 -2.00863319e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2266.943291734353 2^p V(r_1,...,r_N) = 2266.9432917343534 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.29084986e+03 -1.35786817e+03 -3.80921200e+03 | 5.29084986e+03 -1.35786817e+03 -3.80921200e+03 1 -1.50719310e+03 2.50589551e+03 -1.27815375e+03 | -1.50719310e+03 2.50589551e+03 -1.27815375e+03 2 -3.99960397e+03 -1.70051176e+03 4.51633706e+03 | -3.99960397e+03 -1.70051176e+03 4.51633706e+03 3 2.15947213e+02 5.52484427e+02 5.71028692e+02 | 2.15947213e+02 5.52484427e+02 5.71028692e+02 4 5.29084986e+03 -1.35786817e+03 -3.80921200e+03 | 5.29084986e+03 -1.35786817e+03 -3.80921200e+03 5 -1.50719310e+03 2.50589551e+03 -1.27815375e+03 | -1.50719310e+03 2.50589551e+03 -1.27815375e+03 6 -3.99960397e+03 -1.70051176e+03 4.51633706e+03 | -3.99960397e+03 -1.70051176e+03 4.51633706e+03 7 2.15947213e+02 5.52484427e+02 5.71028692e+02 | 2.15947213e+02 5.52484427e+02 5.71028692e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 3197.9712720391663 2^p V(r_1,...,r_N) = 3197.9712720391854 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.95478593e+03 1.09739875e+02 -1.08148227e+03 | -1.95478593e+03 1.09739875e+02 -1.08148227e+03 1 1.70563885e+03 -1.35531622e+03 -6.61249200e+02 | 1.70563885e+03 -1.35531622e+03 -6.61249200e+02 2 2.18168649e+03 -9.81169502e+02 6.17173698e+02 | 2.18168649e+03 -9.81169502e+02 6.17173698e+02 3 -1.93253941e+03 2.22674585e+03 1.12555778e+03 | -1.93253941e+03 2.22674585e+03 1.12555778e+03 4 -1.95478593e+03 1.09739875e+02 -1.08148227e+03 | -1.95478593e+03 1.09739875e+02 -1.08148227e+03 5 1.70563885e+03 -1.35531622e+03 -6.61249200e+02 | 1.70563885e+03 -1.35531622e+03 -6.61249200e+02 6 2.18168649e+03 -9.81169502e+02 6.17173698e+02 | 2.18168649e+03 -9.81169502e+02 6.17173698e+02 7 -1.93253941e+03 2.22674585e+03 1.12555778e+03 | -1.93253941e+03 2.22674585e+03 1.12555778e+03 8 -1.95478593e+03 1.09739875e+02 -1.08148227e+03 | -1.95478593e+03 1.09739875e+02 -1.08148227e+03 9 1.70563885e+03 -1.35531622e+03 -6.61249200e+02 | 1.70563885e+03 -1.35531622e+03 -6.61249200e+02 10 2.18168649e+03 -9.81169502e+02 6.17173698e+02 | 2.18168649e+03 -9.81169502e+02 6.17173698e+02 11 -1.93253941e+03 2.22674585e+03 1.12555778e+03 | -1.93253941e+03 2.22674585e+03 1.12555778e+03 12 -1.95478593e+03 1.09739875e+02 -1.08148227e+03 | -1.95478593e+03 1.09739875e+02 -1.08148227e+03 13 1.70563885e+03 -1.35531622e+03 -6.61249200e+02 | 1.70563885e+03 -1.35531622e+03 -6.61249200e+02 14 2.18168649e+03 -9.81169502e+02 6.17173698e+02 | 2.18168649e+03 -9.81169502e+02 6.17173698e+02 15 -1.93253941e+03 2.22674585e+03 1.12555778e+03 | -1.93253941e+03 2.22674585e+03 1.12555778e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1196.0893906976044 2^p V(r_1,...,r_N) = 1196.089390697604 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.44956680e+02 -3.79781939e+02 -4.87832022e+02 | -2.44956680e+02 -3.79781939e+02 -4.87832022e+02 1 3.47164525e+02 1.82292554e+03 -2.27558146e+03 | 3.47164525e+02 1.82292554e+03 -2.27558146e+03 2 1.26940314e+03 -2.71138491e+03 2.11706128e+03 | 1.26940314e+03 -2.71138491e+03 2.11706128e+03 3 -1.37161099e+03 1.26824131e+03 6.46352208e+02 | -1.37161099e+03 1.26824131e+03 6.46352208e+02 4 -2.44956680e+02 -3.79781939e+02 -4.87832022e+02 | -2.44956680e+02 -3.79781939e+02 -4.87832022e+02 5 3.47164525e+02 1.82292554e+03 -2.27558146e+03 | 3.47164525e+02 1.82292554e+03 -2.27558146e+03 6 1.26940314e+03 -2.71138491e+03 2.11706128e+03 | 1.26940314e+03 -2.71138491e+03 2.11706128e+03 7 -1.37161099e+03 1.26824131e+03 6.46352208e+02 | -1.37161099e+03 1.26824131e+03 6.46352208e+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)) = 476.0506756702863 2^p V(r_1,...,r_N) = 476.0506756702866 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.35096686e+03 -1.09606523e+03 3.72026542e+01 | -1.35096686e+03 -1.09606523e+03 3.72026542e+01 1 1.25820924e+03 1.34505996e+03 2.95912057e+02 | 1.25820924e+03 1.34505996e+03 2.95912057e+02 2 1.66157579e+02 -3.31731696e+02 -3.40423435e+02 | 1.66157579e+02 -3.31731696e+02 -3.40423435e+02 3 -7.33999629e+01 8.27369737e+01 7.30872388e+00 | -7.33999629e+01 8.27369737e+01 7.30872388e+00 4 -1.35096686e+03 -1.09606523e+03 3.72026542e+01 | -1.35096686e+03 -1.09606523e+03 3.72026542e+01 5 1.25820924e+03 1.34505996e+03 2.95912057e+02 | 1.25820924e+03 1.34505996e+03 2.95912057e+02 6 1.66157579e+02 -3.31731696e+02 -3.40423435e+02 | 1.66157579e+02 -3.31731696e+02 -3.40423435e+02 7 -7.33999629e+01 8.27369737e+01 7.30872388e+00 | -7.33999629e+01 8.27369737e+01 7.30872388e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 42854.03600184126 2^p V(r_1,...,r_N) = 42854.03600184107 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.53076929e+03 -2.99550667e+03 9.74697505e+03 | -8.53076929e+03 -2.99550667e+03 9.74697505e+03 1 3.12548069e+03 6.78547365e+03 6.70075242e+03 | 3.12548069e+03 6.78547365e+03 6.70075242e+03 2 8.08455383e+03 -5.28425739e+03 -1.18780878e+04 | 8.08455383e+03 -5.28425739e+03 -1.18780878e+04 3 -2.67926522e+03 1.49429041e+03 -4.56963967e+03 | -2.67926522e+03 1.49429041e+03 -4.56963967e+03 4 -8.53076929e+03 -2.99550667e+03 9.74697505e+03 | -8.53076929e+03 -2.99550667e+03 9.74697505e+03 5 3.12548069e+03 6.78547365e+03 6.70075242e+03 | 3.12548069e+03 6.78547365e+03 6.70075242e+03 6 8.08455383e+03 -5.28425739e+03 -1.18780878e+04 | 8.08455383e+03 -5.28425739e+03 -1.18780878e+04 7 -2.67926522e+03 1.49429041e+03 -4.56963967e+03 | -2.67926522e+03 1.49429041e+03 -4.56963967e+03 8 -8.53076929e+03 -2.99550667e+03 9.74697505e+03 | -8.53076929e+03 -2.99550667e+03 9.74697505e+03 9 3.12548069e+03 6.78547365e+03 6.70075242e+03 | 3.12548069e+03 6.78547365e+03 6.70075242e+03 10 8.08455383e+03 -5.28425739e+03 -1.18780878e+04 | 8.08455383e+03 -5.28425739e+03 -1.18780878e+04 11 -2.67926522e+03 1.49429041e+03 -4.56963967e+03 | -2.67926522e+03 1.49429041e+03 -4.56963967e+03 12 -8.53076929e+03 -2.99550667e+03 9.74697505e+03 | -8.53076929e+03 -2.99550667e+03 9.74697505e+03 13 3.12548069e+03 6.78547365e+03 6.70075242e+03 | 3.12548069e+03 6.78547365e+03 6.70075242e+03 14 8.08455383e+03 -5.28425739e+03 -1.18780878e+04 | 8.08455383e+03 -5.28425739e+03 -1.18780878e+04 15 -2.67926522e+03 1.49429041e+03 -4.56963967e+03 | -2.67926522e+03 1.49429041e+03 -4.56963967e+03 16 -8.53076929e+03 -2.99550667e+03 9.74697505e+03 | -8.53076929e+03 -2.99550667e+03 9.74697505e+03 17 3.12548069e+03 6.78547365e+03 6.70075242e+03 | 3.12548069e+03 6.78547365e+03 6.70075242e+03 18 8.08455383e+03 -5.28425739e+03 -1.18780878e+04 | 8.08455383e+03 -5.28425739e+03 -1.18780878e+04 19 -2.67926522e+03 1.49429041e+03 -4.56963967e+03 | -2.67926522e+03 1.49429041e+03 -4.56963967e+03 20 -8.53076929e+03 -2.99550667e+03 9.74697505e+03 | -8.53076929e+03 -2.99550667e+03 9.74697505e+03 21 3.12548069e+03 6.78547365e+03 6.70075242e+03 | 3.12548069e+03 6.78547365e+03 6.70075242e+03 22 8.08455383e+03 -5.28425739e+03 -1.18780878e+04 | 8.08455383e+03 -5.28425739e+03 -1.18780878e+04 23 -2.67926522e+03 1.49429041e+03 -4.56963967e+03 | -2.67926522e+03 1.49429041e+03 -4.56963967e+03 24 -8.53076929e+03 -2.99550667e+03 9.74697505e+03 | -8.53076929e+03 -2.99550667e+03 9.74697505e+03 25 3.12548069e+03 6.78547365e+03 6.70075242e+03 | 3.12548069e+03 6.78547365e+03 6.70075242e+03 26 8.08455383e+03 -5.28425739e+03 -1.18780878e+04 | 8.08455383e+03 -5.28425739e+03 -1.18780878e+04 27 -2.67926522e+03 1.49429041e+03 -4.56963967e+03 | -2.67926522e+03 1.49429041e+03 -4.56963967e+03 28 -8.53076929e+03 -2.99550667e+03 9.74697505e+03 | -8.53076929e+03 -2.99550667e+03 9.74697505e+03 29 3.12548069e+03 6.78547365e+03 6.70075242e+03 | 3.12548069e+03 6.78547365e+03 6.70075242e+03 30 8.08455383e+03 -5.28425739e+03 -1.18780878e+04 | 8.08455383e+03 -5.28425739e+03 -1.18780878e+04 31 -2.67926522e+03 1.49429041e+03 -4.56963967e+03 | -2.67926522e+03 1.49429041e+03 -4.56963967e+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)) = 26592.93917341996 2^p V(r_1,...,r_N) = 26592.939173420196 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.64364028e+03 5.64204939e+03 -1.19685044e+04 | 8.64364028e+03 5.64204939e+03 -1.19685044e+04 1 -3.96219921e+03 -7.28162184e+03 -9.85391123e+03 | -3.96219921e+03 -7.28162184e+03 -9.85391123e+03 2 -1.59913984e+04 1.34811485e+04 1.45572571e+04 | -1.59913984e+04 1.34811485e+04 1.45572571e+04 3 1.13099573e+04 -1.18415761e+04 7.26515859e+03 | 1.13099573e+04 -1.18415761e+04 7.26515859e+03 4 8.64364028e+03 5.64204939e+03 -1.19685044e+04 | 8.64364028e+03 5.64204939e+03 -1.19685044e+04 5 -3.96219921e+03 -7.28162184e+03 -9.85391123e+03 | -3.96219921e+03 -7.28162184e+03 -9.85391123e+03 6 -1.59913984e+04 1.34811485e+04 1.45572571e+04 | -1.59913984e+04 1.34811485e+04 1.45572571e+04 7 1.13099573e+04 -1.18415761e+04 7.26515859e+03 | 1.13099573e+04 -1.18415761e+04 7.26515859e+03 8 8.64364028e+03 5.64204939e+03 -1.19685044e+04 | 8.64364028e+03 5.64204939e+03 -1.19685044e+04 9 -3.96219921e+03 -7.28162184e+03 -9.85391123e+03 | -3.96219921e+03 -7.28162184e+03 -9.85391123e+03 10 -1.59913984e+04 1.34811485e+04 1.45572571e+04 | -1.59913984e+04 1.34811485e+04 1.45572571e+04 11 1.13099573e+04 -1.18415761e+04 7.26515859e+03 | 1.13099573e+04 -1.18415761e+04 7.26515859e+03 12 8.64364028e+03 5.64204939e+03 -1.19685044e+04 | 8.64364028e+03 5.64204939e+03 -1.19685044e+04 13 -3.96219921e+03 -7.28162184e+03 -9.85391123e+03 | -3.96219921e+03 -7.28162184e+03 -9.85391123e+03 14 -1.59913984e+04 1.34811485e+04 1.45572571e+04 | -1.59913984e+04 1.34811485e+04 1.45572571e+04 15 1.13099573e+04 -1.18415761e+04 7.26515859e+03 | 1.13099573e+04 -1.18415761e+04 7.26515859e+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)) = 11786.358599171297 2^p V(r_1,...,r_N) = 11786.358599171326 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.55519717e+03 -4.73197147e+03 1.24801132e+03 | 3.55519717e+03 -4.73197147e+03 1.24801132e+03 1 -2.91169345e+03 7.78258306e+03 3.01087333e+03 | -2.91169345e+03 7.78258306e+03 3.01087333e+03 2 -9.53464503e+02 -5.32880180e+03 -3.07915952e+03 | -9.53464503e+02 -5.32880180e+03 -3.07915952e+03 3 3.09960790e+02 2.27819021e+03 -1.17972512e+03 | 3.09960790e+02 2.27819021e+03 -1.17972512e+03 4 3.55519717e+03 -4.73197147e+03 1.24801132e+03 | 3.55519717e+03 -4.73197147e+03 1.24801132e+03 5 -2.91169345e+03 7.78258306e+03 3.01087333e+03 | -2.91169345e+03 7.78258306e+03 3.01087333e+03 6 -9.53464503e+02 -5.32880180e+03 -3.07915952e+03 | -9.53464503e+02 -5.32880180e+03 -3.07915952e+03 7 3.09960790e+02 2.27819021e+03 -1.17972512e+03 | 3.09960790e+02 2.27819021e+03 -1.17972512e+03 8 3.55519717e+03 -4.73197147e+03 1.24801132e+03 | 3.55519717e+03 -4.73197147e+03 1.24801132e+03 9 -2.91169345e+03 7.78258306e+03 3.01087333e+03 | -2.91169345e+03 7.78258306e+03 3.01087333e+03 10 -9.53464503e+02 -5.32880180e+03 -3.07915952e+03 | -9.53464503e+02 -5.32880180e+03 -3.07915952e+03 11 3.09960790e+02 2.27819021e+03 -1.17972512e+03 | 3.09960790e+02 2.27819021e+03 -1.17972512e+03 12 3.55519717e+03 -4.73197147e+03 1.24801132e+03 | 3.55519717e+03 -4.73197147e+03 1.24801132e+03 13 -2.91169345e+03 7.78258306e+03 3.01087333e+03 | -2.91169345e+03 7.78258306e+03 3.01087333e+03 14 -9.53464503e+02 -5.32880180e+03 -3.07915952e+03 | -9.53464503e+02 -5.32880180e+03 -3.07915952e+03 15 3.09960790e+02 2.27819021e+03 -1.17972512e+03 | 3.09960790e+02 2.27819021e+03 -1.17972512e+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)) = 2166.049460770456 2^p V(r_1,...,r_N) = 2166.0494607704536 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.01079655e+03 -2.66960728e+03 -2.08124681e+03 | 1.01079655e+03 -2.66960728e+03 -2.08124681e+03 1 -1.10939902e+03 1.46964204e+03 -6.87656143e+02 | -1.10939902e+03 1.46964204e+03 -6.87656143e+02 2 -4.70993649e+02 -1.38426018e+03 6.96105957e+02 | -4.70993649e+02 -1.38426018e+03 6.96105957e+02 3 5.69596119e+02 2.58422542e+03 2.07279700e+03 | 5.69596119e+02 2.58422542e+03 2.07279700e+03 4 1.01079655e+03 -2.66960728e+03 -2.08124681e+03 | 1.01079655e+03 -2.66960728e+03 -2.08124681e+03 5 -1.10939902e+03 1.46964204e+03 -6.87656143e+02 | -1.10939902e+03 1.46964204e+03 -6.87656143e+02 6 -4.70993649e+02 -1.38426018e+03 6.96105957e+02 | -4.70993649e+02 -1.38426018e+03 6.96105957e+02 7 5.69596119e+02 2.58422542e+03 2.07279700e+03 | 5.69596119e+02 2.58422542e+03 2.07279700e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 22007.893939809514 2^p V(r_1,...,r_N) = 22007.89393980949 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.74091784e+03 -3.31193650e+02 -2.89767626e+03 | -3.74091784e+03 -3.31193650e+02 -2.89767626e+03 1 2.78956530e+03 -1.95151232e+04 1.86219620e+04 | 2.78956530e+03 -1.95151232e+04 1.86219620e+04 2 2.87945291e+03 1.68149565e+04 -1.91426260e+04 | 2.87945291e+03 1.68149565e+04 -1.91426260e+04 3 -1.92810037e+03 3.03136028e+03 3.41834027e+03 | -1.92810037e+03 3.03136028e+03 3.41834027e+03 4 -3.74091784e+03 -3.31193650e+02 -2.89767626e+03 | -3.74091784e+03 -3.31193650e+02 -2.89767626e+03 5 2.78956530e+03 -1.95151232e+04 1.86219620e+04 | 2.78956530e+03 -1.95151232e+04 1.86219620e+04 6 2.87945291e+03 1.68149565e+04 -1.91426260e+04 | 2.87945291e+03 1.68149565e+04 -1.91426260e+04 7 -1.92810037e+03 3.03136028e+03 3.41834027e+03 | -1.92810037e+03 3.03136028e+03 3.41834027e+03 8 -3.74091784e+03 -3.31193650e+02 -2.89767626e+03 | -3.74091784e+03 -3.31193650e+02 -2.89767626e+03 9 2.78956530e+03 -1.95151232e+04 1.86219620e+04 | 2.78956530e+03 -1.95151232e+04 1.86219620e+04 10 2.87945291e+03 1.68149565e+04 -1.91426260e+04 | 2.87945291e+03 1.68149565e+04 -1.91426260e+04 11 -1.92810037e+03 3.03136028e+03 3.41834027e+03 | -1.92810037e+03 3.03136028e+03 3.41834027e+03 12 -3.74091784e+03 -3.31193650e+02 -2.89767626e+03 | -3.74091784e+03 -3.31193650e+02 -2.89767626e+03 13 2.78956530e+03 -1.95151232e+04 1.86219620e+04 | 2.78956530e+03 -1.95151232e+04 1.86219620e+04 14 2.87945291e+03 1.68149565e+04 -1.91426260e+04 | 2.87945291e+03 1.68149565e+04 -1.91426260e+04 15 -1.92810037e+03 3.03136028e+03 3.41834027e+03 | -1.92810037e+03 3.03136028e+03 3.41834027e+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)) = 14224.935847194702 2^p V(r_1,...,r_N) = 14224.9358471947 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.29132732e+02 3.08840569e+04 -3.07380153e+04 | -5.29132732e+02 3.08840569e+04 -3.07380153e+04 1 1.30061724e+03 -3.95404216e+02 -9.29545078e+02 | 1.30061724e+03 -3.95404216e+02 -9.29545078e+02 2 7.84713085e+03 5.39094043e+03 4.00156490e+03 | 7.84713085e+03 5.39094043e+03 4.00156490e+03 3 -8.61861535e+03 -3.58795931e+04 2.76659955e+04 | -8.61861535e+03 -3.58795931e+04 2.76659955e+04 4 -5.29132732e+02 3.08840569e+04 -3.07380153e+04 | -5.29132732e+02 3.08840569e+04 -3.07380153e+04 5 1.30061724e+03 -3.95404216e+02 -9.29545078e+02 | 1.30061724e+03 -3.95404216e+02 -9.29545078e+02 6 7.84713085e+03 5.39094043e+03 4.00156490e+03 | 7.84713085e+03 5.39094043e+03 4.00156490e+03 7 -8.61861535e+03 -3.58795931e+04 2.76659955e+04 | -8.61861535e+03 -3.58795931e+04 2.76659955e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 12044.807917617829 2^p V(r_1,...,r_N) = 12044.807917617836 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.15640103e+03 -1.03853395e+04 1.38423183e+04 | -9.15640103e+03 -1.03853395e+04 1.38423183e+04 1 2.83474691e+03 5.46749960e+03 2.19247367e+03 | 2.83474691e+03 5.46749960e+03 2.19247367e+03 2 1.52520767e+04 -1.05570924e+04 -7.25109728e+03 | 1.52520767e+04 -1.05570924e+04 -7.25109728e+03 3 -8.93042260e+03 1.54749323e+04 -8.78369472e+03 | -8.93042260e+03 1.54749323e+04 -8.78369472e+03 4 -9.15640103e+03 -1.03853395e+04 1.38423183e+04 | -9.15640103e+03 -1.03853395e+04 1.38423183e+04 5 2.83474691e+03 5.46749960e+03 2.19247367e+03 | 2.83474691e+03 5.46749960e+03 2.19247367e+03 6 1.52520767e+04 -1.05570924e+04 -7.25109728e+03 | 1.52520767e+04 -1.05570924e+04 -7.25109728e+03 7 -8.93042260e+03 1.54749323e+04 -8.78369472e+03 | -8.93042260e+03 1.54749323e+04 -8.78369472e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 41014.962844092865 2^p V(r_1,...,r_N) = 41014.962844092086 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.97542558e+03 -1.13262702e+04 -1.77237968e+04 | -9.97542558e+03 -1.13262702e+04 -1.77237968e+04 1 5.83306259e+03 4.55651114e+03 -2.87816714e+03 | 5.83306259e+03 4.55651114e+03 -2.87816714e+03 2 8.42783287e+03 -5.78977399e+03 7.08079511e+03 | 8.42783287e+03 -5.78977399e+03 7.08079511e+03 3 -4.28546987e+03 1.25595330e+04 1.35211688e+04 | -4.28546987e+03 1.25595330e+04 1.35211688e+04 4 -9.97542558e+03 -1.13262702e+04 -1.77237968e+04 | -9.97542558e+03 -1.13262702e+04 -1.77237968e+04 5 5.83306259e+03 4.55651114e+03 -2.87816714e+03 | 5.83306259e+03 4.55651114e+03 -2.87816714e+03 6 8.42783287e+03 -5.78977399e+03 7.08079511e+03 | 8.42783287e+03 -5.78977399e+03 7.08079511e+03 7 -4.28546987e+03 1.25595330e+04 1.35211688e+04 | -4.28546987e+03 1.25595330e+04 1.35211688e+04 8 -9.97542558e+03 -1.13262702e+04 -1.77237968e+04 | -9.97542558e+03 -1.13262702e+04 -1.77237968e+04 9 5.83306259e+03 4.55651114e+03 -2.87816714e+03 | 5.83306259e+03 4.55651114e+03 -2.87816714e+03 10 8.42783287e+03 -5.78977399e+03 7.08079511e+03 | 8.42783287e+03 -5.78977399e+03 7.08079511e+03 11 -4.28546987e+03 1.25595330e+04 1.35211688e+04 | -4.28546987e+03 1.25595330e+04 1.35211688e+04 12 -9.97542558e+03 -1.13262702e+04 -1.77237968e+04 | -9.97542558e+03 -1.13262702e+04 -1.77237968e+04 13 5.83306259e+03 4.55651114e+03 -2.87816714e+03 | 5.83306259e+03 4.55651114e+03 -2.87816714e+03 14 8.42783287e+03 -5.78977399e+03 7.08079511e+03 | 8.42783287e+03 -5.78977399e+03 7.08079511e+03 15 -4.28546987e+03 1.25595330e+04 1.35211688e+04 | -4.28546987e+03 1.25595330e+04 1.35211688e+04 16 -9.97542558e+03 -1.13262702e+04 -1.77237968e+04 | -9.97542558e+03 -1.13262702e+04 -1.77237968e+04 17 5.83306259e+03 4.55651114e+03 -2.87816714e+03 | 5.83306259e+03 4.55651114e+03 -2.87816714e+03 18 8.42783287e+03 -5.78977399e+03 7.08079511e+03 | 8.42783287e+03 -5.78977399e+03 7.08079511e+03 19 -4.28546987e+03 1.25595330e+04 1.35211688e+04 | -4.28546987e+03 1.25595330e+04 1.35211688e+04 20 -9.97542558e+03 -1.13262702e+04 -1.77237968e+04 | -9.97542558e+03 -1.13262702e+04 -1.77237968e+04 21 5.83306259e+03 4.55651114e+03 -2.87816714e+03 | 5.83306259e+03 4.55651114e+03 -2.87816714e+03 22 8.42783287e+03 -5.78977399e+03 7.08079511e+03 | 8.42783287e+03 -5.78977399e+03 7.08079511e+03 23 -4.28546987e+03 1.25595330e+04 1.35211688e+04 | -4.28546987e+03 1.25595330e+04 1.35211688e+04 24 -9.97542558e+03 -1.13262702e+04 -1.77237968e+04 | -9.97542558e+03 -1.13262702e+04 -1.77237968e+04 25 5.83306259e+03 4.55651114e+03 -2.87816714e+03 | 5.83306259e+03 4.55651114e+03 -2.87816714e+03 26 8.42783287e+03 -5.78977399e+03 7.08079511e+03 | 8.42783287e+03 -5.78977399e+03 7.08079511e+03 27 -4.28546987e+03 1.25595330e+04 1.35211688e+04 | -4.28546987e+03 1.25595330e+04 1.35211688e+04 28 -9.97542558e+03 -1.13262702e+04 -1.77237968e+04 | -9.97542558e+03 -1.13262702e+04 -1.77237968e+04 29 5.83306259e+03 4.55651114e+03 -2.87816714e+03 | 5.83306259e+03 4.55651114e+03 -2.87816714e+03 30 8.42783287e+03 -5.78977399e+03 7.08079511e+03 | 8.42783287e+03 -5.78977399e+03 7.08079511e+03 31 -4.28546987e+03 1.25595330e+04 1.35211688e+04 | -4.28546987e+03 1.25595330e+04 1.35211688e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 11492.16298062106 2^p V(r_1,...,r_N) = 11492.162980621051 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.88007256e+03 1.14022685e+04 -6.60001343e+03 | -5.88007256e+03 1.14022685e+04 -6.60001343e+03 1 6.29369617e+03 -6.66159325e+03 -2.04907236e+03 | 6.29369617e+03 -6.66159325e+03 -2.04907236e+03 2 2.32599476e+03 1.30700763e+03 2.47329705e+03 | 2.32599476e+03 1.30700763e+03 2.47329705e+03 3 -2.73961837e+03 -6.04768288e+03 6.17578874e+03 | -2.73961837e+03 -6.04768288e+03 6.17578874e+03 4 -5.88007256e+03 1.14022685e+04 -6.60001343e+03 | -5.88007256e+03 1.14022685e+04 -6.60001343e+03 5 6.29369617e+03 -6.66159325e+03 -2.04907236e+03 | 6.29369617e+03 -6.66159325e+03 -2.04907236e+03 6 2.32599476e+03 1.30700763e+03 2.47329705e+03 | 2.32599476e+03 1.30700763e+03 2.47329705e+03 7 -2.73961837e+03 -6.04768288e+03 6.17578874e+03 | -2.73961837e+03 -6.04768288e+03 6.17578874e+03 8 -5.88007256e+03 1.14022685e+04 -6.60001343e+03 | -5.88007256e+03 1.14022685e+04 -6.60001343e+03 9 6.29369617e+03 -6.66159325e+03 -2.04907236e+03 | 6.29369617e+03 -6.66159325e+03 -2.04907236e+03 10 2.32599476e+03 1.30700763e+03 2.47329705e+03 | 2.32599476e+03 1.30700763e+03 2.47329705e+03 11 -2.73961837e+03 -6.04768288e+03 6.17578874e+03 | -2.73961837e+03 -6.04768288e+03 6.17578874e+03 12 -5.88007256e+03 1.14022685e+04 -6.60001343e+03 | -5.88007256e+03 1.14022685e+04 -6.60001343e+03 13 6.29369617e+03 -6.66159325e+03 -2.04907236e+03 | 6.29369617e+03 -6.66159325e+03 -2.04907236e+03 14 2.32599476e+03 1.30700763e+03 2.47329705e+03 | 2.32599476e+03 1.30700763e+03 2.47329705e+03 15 -2.73961837e+03 -6.04768288e+03 6.17578874e+03 | -2.73961837e+03 -6.04768288e+03 6.17578874e+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)) = 3095.628643390133 2^p V(r_1,...,r_N) = 3095.628643390128 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.97695091e+01 -6.31348838e+02 4.82513705e+02 | 1.97695091e+01 -6.31348838e+02 4.82513705e+02 1 -9.71792033e+02 9.17496755e+02 -1.22546742e+03 | -9.71792033e+02 9.17496755e+02 -1.22546742e+03 2 -8.73368880e+02 -1.71514345e+03 -3.42870214e+01 | -8.73368880e+02 -1.71514345e+03 -3.42870214e+01 3 1.82539140e+03 1.42899553e+03 7.77240741e+02 | 1.82539140e+03 1.42899553e+03 7.77240741e+02 4 1.97695091e+01 -6.31348838e+02 4.82513705e+02 | 1.97695091e+01 -6.31348838e+02 4.82513705e+02 5 -9.71792033e+02 9.17496755e+02 -1.22546742e+03 | -9.71792033e+02 9.17496755e+02 -1.22546742e+03 6 -8.73368880e+02 -1.71514345e+03 -3.42870214e+01 | -8.73368880e+02 -1.71514345e+03 -3.42870214e+01 7 1.82539140e+03 1.42899553e+03 7.77240741e+02 | 1.82539140e+03 1.42899553e+03 7.77240741e+02 8 1.97695091e+01 -6.31348838e+02 4.82513705e+02 | 1.97695091e+01 -6.31348838e+02 4.82513705e+02 9 -9.71792033e+02 9.17496755e+02 -1.22546742e+03 | -9.71792033e+02 9.17496755e+02 -1.22546742e+03 10 -8.73368880e+02 -1.71514345e+03 -3.42870214e+01 | -8.73368880e+02 -1.71514345e+03 -3.42870214e+01 11 1.82539140e+03 1.42899553e+03 7.77240741e+02 | 1.82539140e+03 1.42899553e+03 7.77240741e+02 12 1.97695091e+01 -6.31348838e+02 4.82513705e+02 | 1.97695091e+01 -6.31348838e+02 4.82513705e+02 13 -9.71792033e+02 9.17496755e+02 -1.22546742e+03 | -9.71792033e+02 9.17496755e+02 -1.22546742e+03 14 -8.73368880e+02 -1.71514345e+03 -3.42870214e+01 | -8.73368880e+02 -1.71514345e+03 -3.42870214e+01 15 1.82539140e+03 1.42899553e+03 7.77240741e+02 | 1.82539140e+03 1.42899553e+03 7.77240741e+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)) = 10263.15037932763 2^p V(r_1,...,r_N) = 10263.150379327628 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.91129393e+03 -4.98910761e+03 -9.39405909e+03 | -6.91129393e+03 -4.98910761e+03 -9.39405909e+03 1 5.13103379e+03 8.44072618e+03 -1.07330779e+04 | 5.13103379e+03 8.44072618e+03 -1.07330779e+04 2 1.06076301e+04 -1.24276795e+04 1.65801333e+04 | 1.06076301e+04 -1.24276795e+04 1.65801333e+04 3 -8.82737000e+03 8.97606097e+03 3.54700370e+03 | -8.82737000e+03 8.97606097e+03 3.54700370e+03 4 -6.91129393e+03 -4.98910761e+03 -9.39405909e+03 | -6.91129393e+03 -4.98910761e+03 -9.39405909e+03 5 5.13103379e+03 8.44072618e+03 -1.07330779e+04 | 5.13103379e+03 8.44072618e+03 -1.07330779e+04 6 1.06076301e+04 -1.24276795e+04 1.65801333e+04 | 1.06076301e+04 -1.24276795e+04 1.65801333e+04 7 -8.82737000e+03 8.97606097e+03 3.54700370e+03 | -8.82737000e+03 8.97606097e+03 3.54700370e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 9354.236866196545 2^p V(r_1,...,r_N) = 9354.236866196532 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.15514287e+03 -1.44467487e+03 -9.94059881e+02 | -2.15514287e+03 -1.44467487e+03 -9.94059881e+02 1 2.34976835e+03 -6.70390140e+03 6.06134518e+03 | 2.34976835e+03 -6.70390140e+03 6.06134518e+03 2 1.10629496e+03 5.78199851e+03 -7.03278576e+03 | 1.10629496e+03 5.78199851e+03 -7.03278576e+03 3 -1.30092043e+03 2.36657776e+03 1.96550046e+03 | -1.30092043e+03 2.36657776e+03 1.96550046e+03 4 -2.15514287e+03 -1.44467487e+03 -9.94059881e+02 | -2.15514287e+03 -1.44467487e+03 -9.94059881e+02 5 2.34976835e+03 -6.70390140e+03 6.06134518e+03 | 2.34976835e+03 -6.70390140e+03 6.06134518e+03 6 1.10629496e+03 5.78199851e+03 -7.03278576e+03 | 1.10629496e+03 5.78199851e+03 -7.03278576e+03 7 -1.30092043e+03 2.36657776e+03 1.96550046e+03 | -1.30092043e+03 2.36657776e+03 1.96550046e+03 8 -2.15514287e+03 -1.44467487e+03 -9.94059881e+02 | -2.15514287e+03 -1.44467487e+03 -9.94059881e+02 9 2.34976835e+03 -6.70390140e+03 6.06134518e+03 | 2.34976835e+03 -6.70390140e+03 6.06134518e+03 10 1.10629496e+03 5.78199851e+03 -7.03278576e+03 | 1.10629496e+03 5.78199851e+03 -7.03278576e+03 11 -1.30092043e+03 2.36657776e+03 1.96550046e+03 | -1.30092043e+03 2.36657776e+03 1.96550046e+03 12 -2.15514287e+03 -1.44467487e+03 -9.94059881e+02 | -2.15514287e+03 -1.44467487e+03 -9.94059881e+02 13 2.34976835e+03 -6.70390140e+03 6.06134518e+03 | 2.34976835e+03 -6.70390140e+03 6.06134518e+03 14 1.10629496e+03 5.78199851e+03 -7.03278576e+03 | 1.10629496e+03 5.78199851e+03 -7.03278576e+03 15 -1.30092043e+03 2.36657776e+03 1.96550046e+03 | -1.30092043e+03 2.36657776e+03 1.96550046e+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)) = 10530.830381038093 2^p V(r_1,...,r_N) = 10530.830381038091 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.10050930e+04 -1.06411065e+04 -5.73445639e+03 | -1.10050930e+04 -1.06411065e+04 -5.73445639e+03 1 9.25505997e+03 1.32147057e+04 -1.89585262e+03 | 9.25505997e+03 1.32147057e+04 -1.89585262e+03 2 1.41975924e+04 -1.45651195e+04 1.56556284e+03 | 1.41975924e+04 -1.45651195e+04 1.56556284e+03 3 -1.24475594e+04 1.19915203e+04 6.06474616e+03 | -1.24475594e+04 1.19915203e+04 6.06474616e+03 4 -1.10050930e+04 -1.06411065e+04 -5.73445639e+03 | -1.10050930e+04 -1.06411065e+04 -5.73445639e+03 5 9.25505997e+03 1.32147057e+04 -1.89585262e+03 | 9.25505997e+03 1.32147057e+04 -1.89585262e+03 6 1.41975924e+04 -1.45651195e+04 1.56556284e+03 | 1.41975924e+04 -1.45651195e+04 1.56556284e+03 7 -1.24475594e+04 1.19915203e+04 6.06474616e+03 | -1.24475594e+04 1.19915203e+04 6.06474616e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2994.362780304159 2^p V(r_1,...,r_N) = 2994.362780304161 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.14891089e+02 -9.27791954e+02 -3.87976541e+02 | -8.14891089e+02 -9.27791954e+02 -3.87976541e+02 1 1.60484574e+03 7.37216974e+03 5.73000647e+03 | 1.60484574e+03 7.37216974e+03 5.73000647e+03 2 -4.10538338e+02 -7.25731388e+03 -5.64883824e+03 | -4.10538338e+02 -7.25731388e+03 -5.64883824e+03 3 -3.79416316e+02 8.12936099e+02 3.06808312e+02 | -3.79416316e+02 8.12936099e+02 3.06808312e+02 4 -8.14891089e+02 -9.27791954e+02 -3.87976541e+02 | -8.14891089e+02 -9.27791954e+02 -3.87976541e+02 5 1.60484574e+03 7.37216974e+03 5.73000647e+03 | 1.60484574e+03 7.37216974e+03 5.73000647e+03 6 -4.10538338e+02 -7.25731388e+03 -5.64883824e+03 | -4.10538338e+02 -7.25731388e+03 -5.64883824e+03 7 -3.79416316e+02 8.12936099e+02 3.06808312e+02 | -3.79416316e+02 8.12936099e+02 3.06808312e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = -316.41181424512945 2^p V(r_1,...,r_N) = -316.41181424513076 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.74917179e+00 -1.98927068e+00 1.71421593e-01 | -1.74917179e+00 -1.98927068e+00 1.71421593e-01 1 -4.06904579e-01 1.06948733e+00 6.24333286e-01 | -4.06904579e-01 1.06948733e+00 6.24333286e-01 2 9.28751211e-01 -2.26950557e+00 -5.32062503e-01 | 9.28751211e-01 -2.26950557e+00 -5.32062503e-01 3 1.22732516e+00 3.18928892e+00 -2.63692375e-01 | 1.22732516e+00 3.18928892e+00 -2.63692375e-01 4 -1.74917179e+00 -1.98927068e+00 1.71421593e-01 | -1.74917179e+00 -1.98927068e+00 1.71421593e-01 5 -4.06904579e-01 1.06948733e+00 6.24333286e-01 | -4.06904579e-01 1.06948733e+00 6.24333286e-01 6 9.28751211e-01 -2.26950557e+00 -5.32062503e-01 | 9.28751211e-01 -2.26950557e+00 -5.32062503e-01 7 1.22732516e+00 3.18928892e+00 -2.63692375e-01 | 1.22732516e+00 3.18928892e+00 -2.63692375e-01 8 -1.74917179e+00 -1.98927068e+00 1.71421593e-01 | -1.74917179e+00 -1.98927068e+00 1.71421593e-01 9 -4.06904579e-01 1.06948733e+00 6.24333286e-01 | -4.06904579e-01 1.06948733e+00 6.24333286e-01 10 9.28751211e-01 -2.26950557e+00 -5.32062503e-01 | 9.28751211e-01 -2.26950557e+00 -5.32062503e-01 11 1.22732516e+00 3.18928892e+00 -2.63692375e-01 | 1.22732516e+00 3.18928892e+00 -2.63692375e-01 12 -1.74917179e+00 -1.98927068e+00 1.71421593e-01 | -1.74917179e+00 -1.98927068e+00 1.71421593e-01 13 -4.06904579e-01 1.06948733e+00 6.24333286e-01 | -4.06904579e-01 1.06948733e+00 6.24333286e-01 14 9.28751211e-01 -2.26950557e+00 -5.32062503e-01 | 9.28751211e-01 -2.26950557e+00 -5.32062503e-01 15 1.22732516e+00 3.18928892e+00 -2.63692375e-01 | 1.22732516e+00 3.18928892e+00 -2.63692375e-01 16 -1.74917179e+00 -1.98927068e+00 1.71421593e-01 | -1.74917179e+00 -1.98927068e+00 1.71421593e-01 17 -4.06904579e-01 1.06948733e+00 6.24333286e-01 | -4.06904579e-01 1.06948733e+00 6.24333286e-01 18 9.28751211e-01 -2.26950557e+00 -5.32062503e-01 | 9.28751211e-01 -2.26950557e+00 -5.32062503e-01 19 1.22732516e+00 3.18928892e+00 -2.63692375e-01 | 1.22732516e+00 3.18928892e+00 -2.63692375e-01 20 -1.74917179e+00 -1.98927068e+00 1.71421593e-01 | -1.74917179e+00 -1.98927068e+00 1.71421593e-01 21 -4.06904579e-01 1.06948733e+00 6.24333286e-01 | -4.06904579e-01 1.06948733e+00 6.24333286e-01 22 9.28751211e-01 -2.26950557e+00 -5.32062503e-01 | 9.28751211e-01 -2.26950557e+00 -5.32062503e-01 23 1.22732516e+00 3.18928892e+00 -2.63692375e-01 | 1.22732516e+00 3.18928892e+00 -2.63692375e-01 24 -1.74917179e+00 -1.98927068e+00 1.71421593e-01 | -1.74917179e+00 -1.98927068e+00 1.71421593e-01 25 -4.06904579e-01 1.06948733e+00 6.24333286e-01 | -4.06904579e-01 1.06948733e+00 6.24333286e-01 26 9.28751211e-01 -2.26950557e+00 -5.32062503e-01 | 9.28751211e-01 -2.26950557e+00 -5.32062503e-01 27 1.22732516e+00 3.18928892e+00 -2.63692375e-01 | 1.22732516e+00 3.18928892e+00 -2.63692375e-01 28 -1.74917179e+00 -1.98927068e+00 1.71421593e-01 | -1.74917179e+00 -1.98927068e+00 1.71421593e-01 29 -4.06904579e-01 1.06948733e+00 6.24333286e-01 | -4.06904579e-01 1.06948733e+00 6.24333286e-01 30 9.28751211e-01 -2.26950557e+00 -5.32062503e-01 | 9.28751211e-01 -2.26950557e+00 -5.32062503e-01 31 1.22732516e+00 3.18928892e+00 -2.63692375e-01 | 1.22732516e+00 3.18928892e+00 -2.63692375e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -102.08579316339696 2^p V(r_1,...,r_N) = -102.08579316339708 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.21390643e+01 3.04112526e+01 -9.29236884e+00 | -5.21390643e+01 3.04112526e+01 -9.29236884e+00 1 3.09155181e+01 -3.81682852e+01 9.59040118e+00 | 3.09155181e+01 -3.81682852e+01 9.59040118e+00 2 1.81027830e+01 8.44757659e+00 1.19799804e+01 | 1.81027830e+01 8.44757659e+00 1.19799804e+01 3 3.12076325e+00 -6.90543967e-01 -1.22780127e+01 | 3.12076325e+00 -6.90543967e-01 -1.22780127e+01 4 -5.21390643e+01 3.04112526e+01 -9.29236884e+00 | -5.21390643e+01 3.04112526e+01 -9.29236884e+00 5 3.09155181e+01 -3.81682852e+01 9.59040118e+00 | 3.09155181e+01 -3.81682852e+01 9.59040118e+00 6 1.81027830e+01 8.44757659e+00 1.19799804e+01 | 1.81027830e+01 8.44757659e+00 1.19799804e+01 7 3.12076325e+00 -6.90543967e-01 -1.22780127e+01 | 3.12076325e+00 -6.90543967e-01 -1.22780127e+01 8 -5.21390643e+01 3.04112526e+01 -9.29236884e+00 | -5.21390643e+01 3.04112526e+01 -9.29236884e+00 9 3.09155181e+01 -3.81682852e+01 9.59040118e+00 | 3.09155181e+01 -3.81682852e+01 9.59040118e+00 10 1.81027830e+01 8.44757659e+00 1.19799804e+01 | 1.81027830e+01 8.44757659e+00 1.19799804e+01 11 3.12076325e+00 -6.90543967e-01 -1.22780127e+01 | 3.12076325e+00 -6.90543967e-01 -1.22780127e+01 12 -5.21390643e+01 3.04112526e+01 -9.29236884e+00 | -5.21390643e+01 3.04112526e+01 -9.29236884e+00 13 3.09155181e+01 -3.81682852e+01 9.59040118e+00 | 3.09155181e+01 -3.81682852e+01 9.59040118e+00 14 1.81027830e+01 8.44757659e+00 1.19799804e+01 | 1.81027830e+01 8.44757659e+00 1.19799804e+01 15 3.12076325e+00 -6.90543967e-01 -1.22780127e+01 | 3.12076325e+00 -6.90543967e-01 -1.22780127e+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)) = -119.23170401403588 2^p V(r_1,...,r_N) = -119.23170401403611 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.17352491e+00 1.01297324e+01 1.29675862e+00 | -3.17352491e+00 1.01297324e+01 1.29675862e+00 1 -3.27666481e-01 -1.07968168e+01 -3.83510331e+00 | -3.27666481e-01 -1.07968168e+01 -3.83510331e+00 2 9.93395667e-01 8.34381341e+00 -1.40707569e+00 | 9.93395667e-01 8.34381341e+00 -1.40707569e+00 3 2.50779572e+00 -7.67672907e+00 3.94542039e+00 | 2.50779572e+00 -7.67672907e+00 3.94542039e+00 4 -3.17352491e+00 1.01297324e+01 1.29675862e+00 | -3.17352491e+00 1.01297324e+01 1.29675862e+00 5 -3.27666481e-01 -1.07968168e+01 -3.83510331e+00 | -3.27666481e-01 -1.07968168e+01 -3.83510331e+00 6 9.93395667e-01 8.34381341e+00 -1.40707569e+00 | 9.93395667e-01 8.34381341e+00 -1.40707569e+00 7 2.50779572e+00 -7.67672907e+00 3.94542039e+00 | 2.50779572e+00 -7.67672907e+00 3.94542039e+00 8 -3.17352491e+00 1.01297324e+01 1.29675862e+00 | -3.17352491e+00 1.01297324e+01 1.29675862e+00 9 -3.27666481e-01 -1.07968168e+01 -3.83510331e+00 | -3.27666481e-01 -1.07968168e+01 -3.83510331e+00 10 9.93395667e-01 8.34381341e+00 -1.40707569e+00 | 9.93395667e-01 8.34381341e+00 -1.40707569e+00 11 2.50779572e+00 -7.67672907e+00 3.94542039e+00 | 2.50779572e+00 -7.67672907e+00 3.94542039e+00 12 -3.17352491e+00 1.01297324e+01 1.29675862e+00 | -3.17352491e+00 1.01297324e+01 1.29675862e+00 13 -3.27666481e-01 -1.07968168e+01 -3.83510331e+00 | -3.27666481e-01 -1.07968168e+01 -3.83510331e+00 14 9.93395667e-01 8.34381341e+00 -1.40707569e+00 | 9.93395667e-01 8.34381341e+00 -1.40707569e+00 15 2.50779572e+00 -7.67672907e+00 3.94542039e+00 | 2.50779572e+00 -7.67672907e+00 3.94542039e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -33.47578554475489 2^p V(r_1,...,r_N) = -33.47578554475487 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.50284710e+00 6.68875129e+00 2.34423986e+00 | -3.50284710e+00 6.68875129e+00 2.34423986e+00 1 -1.70552738e+00 -7.74782714e+00 7.07653480e+00 | -1.70552738e+00 -7.74782714e+00 7.07653480e+00 2 3.03168592e+00 7.35444188e+00 -1.94085748e+00 | 3.03168592e+00 7.35444188e+00 -1.94085748e+00 3 2.17668855e+00 -6.29536603e+00 -7.47991718e+00 | 2.17668855e+00 -6.29536603e+00 -7.47991718e+00 4 -3.50284710e+00 6.68875129e+00 2.34423986e+00 | -3.50284710e+00 6.68875129e+00 2.34423986e+00 5 -1.70552738e+00 -7.74782714e+00 7.07653480e+00 | -1.70552738e+00 -7.74782714e+00 7.07653480e+00 6 3.03168592e+00 7.35444188e+00 -1.94085748e+00 | 3.03168592e+00 7.35444188e+00 -1.94085748e+00 7 2.17668855e+00 -6.29536603e+00 -7.47991718e+00 | 2.17668855e+00 -6.29536603e+00 -7.47991718e+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)) = -122.19186589628329 2^p V(r_1,...,r_N) = -122.19186589628315 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.63193993e+00 3.45470126e+00 5.17364776e-01 | 8.63193993e+00 3.45470126e+00 5.17364776e-01 1 -6.83239449e+00 -4.49244515e+00 8.09508609e-01 | -6.83239449e+00 -4.49244515e+00 8.09508609e-01 2 -8.75927409e+00 -8.01038748e-01 -4.22976480e-01 | -8.75927409e+00 -8.01038748e-01 -4.22976480e-01 3 6.95972865e+00 1.83878264e+00 -9.03896905e-01 | 6.95972865e+00 1.83878264e+00 -9.03896905e-01 4 8.63193993e+00 3.45470126e+00 5.17364776e-01 | 8.63193993e+00 3.45470126e+00 5.17364776e-01 5 -6.83239449e+00 -4.49244515e+00 8.09508609e-01 | -6.83239449e+00 -4.49244515e+00 8.09508609e-01 6 -8.75927409e+00 -8.01038748e-01 -4.22976480e-01 | -8.75927409e+00 -8.01038748e-01 -4.22976480e-01 7 6.95972865e+00 1.83878264e+00 -9.03896905e-01 | 6.95972865e+00 1.83878264e+00 -9.03896905e-01 8 8.63193993e+00 3.45470126e+00 5.17364776e-01 | 8.63193993e+00 3.45470126e+00 5.17364776e-01 9 -6.83239449e+00 -4.49244515e+00 8.09508609e-01 | -6.83239449e+00 -4.49244515e+00 8.09508609e-01 10 -8.75927409e+00 -8.01038748e-01 -4.22976480e-01 | -8.75927409e+00 -8.01038748e-01 -4.22976480e-01 11 6.95972865e+00 1.83878264e+00 -9.03896905e-01 | 6.95972865e+00 1.83878264e+00 -9.03896905e-01 12 8.63193993e+00 3.45470126e+00 5.17364776e-01 | 8.63193993e+00 3.45470126e+00 5.17364776e-01 13 -6.83239449e+00 -4.49244515e+00 8.09508609e-01 | -6.83239449e+00 -4.49244515e+00 8.09508609e-01 14 -8.75927409e+00 -8.01038748e-01 -4.22976480e-01 | -8.75927409e+00 -8.01038748e-01 -4.22976480e-01 15 6.95972865e+00 1.83878264e+00 -9.03896905e-01 | 6.95972865e+00 1.83878264e+00 -9.03896905e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -40.96226665063173 2^p V(r_1,...,r_N) = -40.96226665063173 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.33033558e+00 -5.17950216e+00 5.71026288e+00 | 1.33033558e+00 -5.17950216e+00 5.71026288e+00 1 -1.49830957e+00 4.85572309e+00 3.82638866e+00 | -1.49830957e+00 4.85572309e+00 3.82638866e+00 2 -6.74946090e+00 6.91942731e-02 -4.72879909e+00 | -6.74946090e+00 6.91942731e-02 -4.72879909e+00 3 6.91743489e+00 2.54584802e-01 -4.80785244e+00 | 6.91743489e+00 2.54584802e-01 -4.80785244e+00 4 1.33033558e+00 -5.17950216e+00 5.71026288e+00 | 1.33033558e+00 -5.17950216e+00 5.71026288e+00 5 -1.49830957e+00 4.85572309e+00 3.82638866e+00 | -1.49830957e+00 4.85572309e+00 3.82638866e+00 6 -6.74946090e+00 6.91942731e-02 -4.72879909e+00 | -6.74946090e+00 6.91942731e-02 -4.72879909e+00 7 6.91743489e+00 2.54584802e-01 -4.80785244e+00 | 6.91743489e+00 2.54584802e-01 -4.80785244e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -36.32748059098695 2^p V(r_1,...,r_N) = -36.327480590986966 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.96643459e+00 7.79915484e+00 -2.90878464e-01 | 7.96643459e+00 7.79915484e+00 -2.90878464e-01 1 -7.92113702e+00 -7.42334932e+00 1.98855487e+00 | -7.92113702e+00 -7.42334932e+00 1.98855487e+00 2 -8.32902671e+00 7.81272136e+00 -7.58181841e-01 | -8.32902671e+00 7.81272136e+00 -7.58181841e-01 3 8.28372914e+00 -8.18852688e+00 -9.39494562e-01 | 8.28372914e+00 -8.18852688e+00 -9.39494562e-01 4 7.96643459e+00 7.79915484e+00 -2.90878464e-01 | 7.96643459e+00 7.79915484e+00 -2.90878464e-01 5 -7.92113702e+00 -7.42334932e+00 1.98855487e+00 | -7.92113702e+00 -7.42334932e+00 1.98855487e+00 6 -8.32902671e+00 7.81272136e+00 -7.58181841e-01 | -8.32902671e+00 7.81272136e+00 -7.58181841e-01 7 8.28372914e+00 -8.18852688e+00 -9.39494562e-01 | 8.28372914e+00 -8.18852688e+00 -9.39494562e-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)) = 3255336.9901941973 2^p V(r_1,...,r_N) = 3255336.990193954 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.04132057e+05 8.00562274e+05 3.06616596e+05 | 9.04132057e+05 8.00562274e+05 3.06616596e+05 1 -6.70169845e+05 -7.52957346e+05 1.05987970e+05 | -6.70169845e+05 -7.52957346e+05 1.05987970e+05 2 -2.85000071e+05 2.00142889e+05 -2.95877423e+05 | -2.85000071e+05 2.00142889e+05 -2.95877423e+05 3 5.10378594e+04 -2.47747817e+05 -1.16727143e+05 | 5.10378594e+04 -2.47747817e+05 -1.16727143e+05 4 9.04132057e+05 8.00562274e+05 3.06616596e+05 | 9.04132057e+05 8.00562274e+05 3.06616596e+05 5 -6.70169845e+05 -7.52957346e+05 1.05987970e+05 | -6.70169845e+05 -7.52957346e+05 1.05987970e+05 6 -2.85000071e+05 2.00142889e+05 -2.95877423e+05 | -2.85000071e+05 2.00142889e+05 -2.95877423e+05 7 5.10378594e+04 -2.47747817e+05 -1.16727143e+05 | 5.10378594e+04 -2.47747817e+05 -1.16727143e+05 8 9.04132057e+05 8.00562274e+05 3.06616596e+05 | 9.04132057e+05 8.00562274e+05 3.06616596e+05 9 -6.70169845e+05 -7.52957346e+05 1.05987970e+05 | -6.70169845e+05 -7.52957346e+05 1.05987970e+05 10 -2.85000071e+05 2.00142889e+05 -2.95877423e+05 | -2.85000071e+05 2.00142889e+05 -2.95877423e+05 11 5.10378594e+04 -2.47747817e+05 -1.16727143e+05 | 5.10378594e+04 -2.47747817e+05 -1.16727143e+05 12 9.04132057e+05 8.00562274e+05 3.06616596e+05 | 9.04132057e+05 8.00562274e+05 3.06616596e+05 13 -6.70169845e+05 -7.52957346e+05 1.05987970e+05 | -6.70169845e+05 -7.52957346e+05 1.05987970e+05 14 -2.85000071e+05 2.00142889e+05 -2.95877423e+05 | -2.85000071e+05 2.00142889e+05 -2.95877423e+05 15 5.10378594e+04 -2.47747817e+05 -1.16727143e+05 | 5.10378594e+04 -2.47747817e+05 -1.16727143e+05 16 9.04132057e+05 8.00562274e+05 3.06616596e+05 | 9.04132057e+05 8.00562274e+05 3.06616596e+05 17 -6.70169845e+05 -7.52957346e+05 1.05987970e+05 | -6.70169845e+05 -7.52957346e+05 1.05987970e+05 18 -2.85000071e+05 2.00142889e+05 -2.95877423e+05 | -2.85000071e+05 2.00142889e+05 -2.95877423e+05 19 5.10378594e+04 -2.47747817e+05 -1.16727143e+05 | 5.10378594e+04 -2.47747817e+05 -1.16727143e+05 20 9.04132057e+05 8.00562274e+05 3.06616596e+05 | 9.04132057e+05 8.00562274e+05 3.06616596e+05 21 -6.70169845e+05 -7.52957346e+05 1.05987970e+05 | -6.70169845e+05 -7.52957346e+05 1.05987970e+05 22 -2.85000071e+05 2.00142889e+05 -2.95877423e+05 | -2.85000071e+05 2.00142889e+05 -2.95877423e+05 23 5.10378594e+04 -2.47747817e+05 -1.16727143e+05 | 5.10378594e+04 -2.47747817e+05 -1.16727143e+05 24 9.04132057e+05 8.00562274e+05 3.06616596e+05 | 9.04132057e+05 8.00562274e+05 3.06616596e+05 25 -6.70169845e+05 -7.52957346e+05 1.05987970e+05 | -6.70169845e+05 -7.52957346e+05 1.05987970e+05 26 -2.85000071e+05 2.00142889e+05 -2.95877423e+05 | -2.85000071e+05 2.00142889e+05 -2.95877423e+05 27 5.10378594e+04 -2.47747817e+05 -1.16727143e+05 | 5.10378594e+04 -2.47747817e+05 -1.16727143e+05 28 9.04132057e+05 8.00562274e+05 3.06616596e+05 | 9.04132057e+05 8.00562274e+05 3.06616596e+05 29 -6.70169845e+05 -7.52957346e+05 1.05987970e+05 | -6.70169845e+05 -7.52957346e+05 1.05987970e+05 30 -2.85000071e+05 2.00142889e+05 -2.95877423e+05 | -2.85000071e+05 2.00142889e+05 -2.95877423e+05 31 5.10378594e+04 -2.47747817e+05 -1.16727143e+05 | 5.10378594e+04 -2.47747817e+05 -1.16727143e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2922720.634831326 2^p V(r_1,...,r_N) = 2922720.6348313014 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.17088903e+05 -2.76059888e+05 -6.50731158e+05 | -4.17088903e+05 -2.76059888e+05 -6.50731158e+05 1 2.37758779e+05 1.00285989e+06 -9.38972229e+05 | 2.37758779e+05 1.00285989e+06 -9.38972229e+05 2 1.88991276e+06 -2.60078683e+06 8.61876820e+05 | 1.88991276e+06 -2.60078683e+06 8.61876820e+05 3 -1.71058263e+06 1.87398683e+06 7.27826567e+05 | -1.71058263e+06 1.87398683e+06 7.27826567e+05 4 -4.17088903e+05 -2.76059888e+05 -6.50731158e+05 | -4.17088903e+05 -2.76059888e+05 -6.50731158e+05 5 2.37758779e+05 1.00285989e+06 -9.38972229e+05 | 2.37758779e+05 1.00285989e+06 -9.38972229e+05 6 1.88991276e+06 -2.60078683e+06 8.61876820e+05 | 1.88991276e+06 -2.60078683e+06 8.61876820e+05 7 -1.71058263e+06 1.87398683e+06 7.27826567e+05 | -1.71058263e+06 1.87398683e+06 7.27826567e+05 8 -4.17088903e+05 -2.76059888e+05 -6.50731158e+05 | -4.17088903e+05 -2.76059888e+05 -6.50731158e+05 9 2.37758779e+05 1.00285989e+06 -9.38972229e+05 | 2.37758779e+05 1.00285989e+06 -9.38972229e+05 10 1.88991276e+06 -2.60078683e+06 8.61876820e+05 | 1.88991276e+06 -2.60078683e+06 8.61876820e+05 11 -1.71058263e+06 1.87398683e+06 7.27826567e+05 | -1.71058263e+06 1.87398683e+06 7.27826567e+05 12 -4.17088903e+05 -2.76059888e+05 -6.50731158e+05 | -4.17088903e+05 -2.76059888e+05 -6.50731158e+05 13 2.37758779e+05 1.00285989e+06 -9.38972229e+05 | 2.37758779e+05 1.00285989e+06 -9.38972229e+05 14 1.88991276e+06 -2.60078683e+06 8.61876820e+05 | 1.88991276e+06 -2.60078683e+06 8.61876820e+05 15 -1.71058263e+06 1.87398683e+06 7.27826567e+05 | -1.71058263e+06 1.87398683e+06 7.27826567e+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)) = 1371530.6077462805 2^p V(r_1,...,r_N) = 1371530.6077463077 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.56164801e+05 -5.53115306e+05 -1.48980612e+05 | 2.56164801e+05 -5.53115306e+05 -1.48980612e+05 1 1.12509114e+05 1.59663607e+05 -1.09183916e+05 | 1.12509114e+05 1.59663607e+05 -1.09183916e+05 2 -4.55364539e+05 -2.92470979e+05 -2.84478662e+05 | -4.55364539e+05 -2.92470979e+05 -2.84478662e+05 3 8.66906248e+04 6.85922678e+05 5.42643190e+05 | 8.66906248e+04 6.85922678e+05 5.42643190e+05 4 2.56164801e+05 -5.53115306e+05 -1.48980612e+05 | 2.56164801e+05 -5.53115306e+05 -1.48980612e+05 5 1.12509114e+05 1.59663607e+05 -1.09183916e+05 | 1.12509114e+05 1.59663607e+05 -1.09183916e+05 6 -4.55364539e+05 -2.92470979e+05 -2.84478662e+05 | -4.55364539e+05 -2.92470979e+05 -2.84478662e+05 7 8.66906248e+04 6.85922678e+05 5.42643190e+05 | 8.66906248e+04 6.85922678e+05 5.42643190e+05 8 2.56164801e+05 -5.53115306e+05 -1.48980612e+05 | 2.56164801e+05 -5.53115306e+05 -1.48980612e+05 9 1.12509114e+05 1.59663607e+05 -1.09183916e+05 | 1.12509114e+05 1.59663607e+05 -1.09183916e+05 10 -4.55364539e+05 -2.92470979e+05 -2.84478662e+05 | -4.55364539e+05 -2.92470979e+05 -2.84478662e+05 11 8.66906248e+04 6.85922678e+05 5.42643190e+05 | 8.66906248e+04 6.85922678e+05 5.42643190e+05 12 2.56164801e+05 -5.53115306e+05 -1.48980612e+05 | 2.56164801e+05 -5.53115306e+05 -1.48980612e+05 13 1.12509114e+05 1.59663607e+05 -1.09183916e+05 | 1.12509114e+05 1.59663607e+05 -1.09183916e+05 14 -4.55364539e+05 -2.92470979e+05 -2.84478662e+05 | -4.55364539e+05 -2.92470979e+05 -2.84478662e+05 15 8.66906248e+04 6.85922678e+05 5.42643190e+05 | 8.66906248e+04 6.85922678e+05 5.42643190e+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)) = 1512464.332835224 2^p V(r_1,...,r_N) = 1512464.332835224 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.96954499e+05 -1.06023575e+06 -6.06073142e+05 | -9.96954499e+05 -1.06023575e+06 -6.06073142e+05 1 1.10889520e+06 2.44607649e+06 -1.83691869e+06 | 1.10889520e+06 2.44607649e+06 -1.83691869e+06 2 4.61988901e+05 -1.87711652e+06 1.62456436e+06 | 4.61988901e+05 -1.87711652e+06 1.62456436e+06 3 -5.73929605e+05 4.91275769e+05 8.18427474e+05 | -5.73929605e+05 4.91275769e+05 8.18427474e+05 4 -9.96954499e+05 -1.06023575e+06 -6.06073142e+05 | -9.96954499e+05 -1.06023575e+06 -6.06073142e+05 5 1.10889520e+06 2.44607649e+06 -1.83691869e+06 | 1.10889520e+06 2.44607649e+06 -1.83691869e+06 6 4.61988901e+05 -1.87711652e+06 1.62456436e+06 | 4.61988901e+05 -1.87711652e+06 1.62456436e+06 7 -5.73929605e+05 4.91275769e+05 8.18427474e+05 | -5.73929605e+05 4.91275769e+05 8.18427474e+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)) = 1074588.4807510832 2^p V(r_1,...,r_N) = 1074588.4807511033 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.66549186e+04 -4.48310528e+05 4.59044595e+05 | -9.66549186e+04 -4.48310528e+05 4.59044595e+05 1 6.71115789e+04 -5.10084468e+05 -5.06527142e+05 | 6.71115789e+04 -5.10084468e+05 -5.06527142e+05 2 6.38111377e+04 5.08579425e+05 5.03116345e+05 | 6.38111377e+04 5.08579425e+05 5.03116345e+05 3 -3.42677979e+04 4.49815572e+05 -4.55633797e+05 | -3.42677979e+04 4.49815572e+05 -4.55633797e+05 4 -9.66549186e+04 -4.48310528e+05 4.59044595e+05 | -9.66549186e+04 -4.48310528e+05 4.59044595e+05 5 6.71115789e+04 -5.10084468e+05 -5.06527142e+05 | 6.71115789e+04 -5.10084468e+05 -5.06527142e+05 6 6.38111377e+04 5.08579425e+05 5.03116345e+05 | 6.38111377e+04 5.08579425e+05 5.03116345e+05 7 -3.42677979e+04 4.49815572e+05 -4.55633797e+05 | -3.42677979e+04 4.49815572e+05 -4.55633797e+05 8 -9.66549186e+04 -4.48310528e+05 4.59044595e+05 | -9.66549186e+04 -4.48310528e+05 4.59044595e+05 9 6.71115789e+04 -5.10084468e+05 -5.06527142e+05 | 6.71115789e+04 -5.10084468e+05 -5.06527142e+05 10 6.38111377e+04 5.08579425e+05 5.03116345e+05 | 6.38111377e+04 5.08579425e+05 5.03116345e+05 11 -3.42677979e+04 4.49815572e+05 -4.55633797e+05 | -3.42677979e+04 4.49815572e+05 -4.55633797e+05 12 -9.66549186e+04 -4.48310528e+05 4.59044595e+05 | -9.66549186e+04 -4.48310528e+05 4.59044595e+05 13 6.71115789e+04 -5.10084468e+05 -5.06527142e+05 | 6.71115789e+04 -5.10084468e+05 -5.06527142e+05 14 6.38111377e+04 5.08579425e+05 5.03116345e+05 | 6.38111377e+04 5.08579425e+05 5.03116345e+05 15 -3.42677979e+04 4.49815572e+05 -4.55633797e+05 | -3.42677979e+04 4.49815572e+05 -4.55633797e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1928183.2337767803 2^p V(r_1,...,r_N) = 1928183.2337767784 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.39738571e+05 9.11289606e+05 -7.21171070e+05 | -4.39738571e+05 9.11289606e+05 -7.21171070e+05 1 3.38587801e+06 4.17394223e+05 -3.31508681e+06 | 3.38587801e+06 4.17394223e+05 -3.31508681e+06 2 6.58292927e+05 -8.86077301e+05 8.20455979e+05 | 6.58292927e+05 -8.86077301e+05 8.20455979e+05 3 -3.60443237e+06 -4.42606528e+05 3.21580190e+06 | -3.60443237e+06 -4.42606528e+05 3.21580190e+06 4 -4.39738571e+05 9.11289606e+05 -7.21171070e+05 | -4.39738571e+05 9.11289606e+05 -7.21171070e+05 5 3.38587801e+06 4.17394223e+05 -3.31508681e+06 | 3.38587801e+06 4.17394223e+05 -3.31508681e+06 6 6.58292927e+05 -8.86077301e+05 8.20455979e+05 | 6.58292927e+05 -8.86077301e+05 8.20455979e+05 7 -3.60443237e+06 -4.42606528e+05 3.21580190e+06 | -3.60443237e+06 -4.42606528e+05 3.21580190e+06 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1467216.5442534157 2^p V(r_1,...,r_N) = 1467216.544253415 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.20273638e+06 -1.54216925e+06 1.88231421e+06 | -1.20273638e+06 -1.54216925e+06 1.88231421e+06 1 7.36397570e+05 1.09910564e+06 8.76671743e+05 | 7.36397570e+05 1.09910564e+06 8.76671743e+05 2 1.03421680e+06 -1.04790091e+06 -1.58298980e+06 | 1.03421680e+06 -1.04790091e+06 -1.58298980e+06 3 -5.67877989e+05 1.49096452e+06 -1.17599615e+06 | -5.67877989e+05 1.49096452e+06 -1.17599615e+06 4 -1.20273638e+06 -1.54216925e+06 1.88231421e+06 | -1.20273638e+06 -1.54216925e+06 1.88231421e+06 5 7.36397570e+05 1.09910564e+06 8.76671743e+05 | 7.36397570e+05 1.09910564e+06 8.76671743e+05 6 1.03421680e+06 -1.04790091e+06 -1.58298980e+06 | 1.03421680e+06 -1.04790091e+06 -1.58298980e+06 7 -5.67877989e+05 1.49096452e+06 -1.17599615e+06 | -5.67877989e+05 1.49096452e+06 -1.17599615e+06 ------------------------------------------------------------------------------------------------------------------------ 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)) = -45.444323822178475 2^p V(r_1,...,r_N) = -45.44432382217912 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.75821781e+01 -1.63428547e+00 5.60359093e+01 | 4.75821781e+01 -1.63428547e+00 5.60359093e+01 1 5.19149653e-01 -8.78357818e-01 1.76248554e+00 | 5.19149653e-01 -8.78357818e-01 1.76248554e+00 2 -4.68741528e+01 7.50031260e-01 -5.50787818e+01 | -4.68741528e+01 7.50031260e-01 -5.50787818e+01 3 -1.22717491e+00 1.76261203e+00 -2.71961302e+00 | -1.22717491e+00 1.76261203e+00 -2.71961302e+00 4 4.75821781e+01 -1.63428547e+00 5.60359093e+01 | 4.75821781e+01 -1.63428547e+00 5.60359093e+01 5 5.19149653e-01 -8.78357818e-01 1.76248554e+00 | 5.19149653e-01 -8.78357818e-01 1.76248554e+00 6 -4.68741528e+01 7.50031260e-01 -5.50787818e+01 | -4.68741528e+01 7.50031260e-01 -5.50787818e+01 7 -1.22717491e+00 1.76261203e+00 -2.71961302e+00 | -1.22717491e+00 1.76261203e+00 -2.71961302e+00 8 4.75821781e+01 -1.63428547e+00 5.60359093e+01 | 4.75821781e+01 -1.63428547e+00 5.60359093e+01 9 5.19149653e-01 -8.78357818e-01 1.76248554e+00 | 5.19149653e-01 -8.78357818e-01 1.76248554e+00 10 -4.68741528e+01 7.50031260e-01 -5.50787818e+01 | -4.68741528e+01 7.50031260e-01 -5.50787818e+01 11 -1.22717491e+00 1.76261203e+00 -2.71961302e+00 | -1.22717491e+00 1.76261203e+00 -2.71961302e+00 12 4.75821781e+01 -1.63428547e+00 5.60359093e+01 | 4.75821781e+01 -1.63428547e+00 5.60359093e+01 13 5.19149653e-01 -8.78357818e-01 1.76248554e+00 | 5.19149653e-01 -8.78357818e-01 1.76248554e+00 14 -4.68741528e+01 7.50031260e-01 -5.50787818e+01 | -4.68741528e+01 7.50031260e-01 -5.50787818e+01 15 -1.22717491e+00 1.76261203e+00 -2.71961302e+00 | -1.22717491e+00 1.76261203e+00 -2.71961302e+00 16 4.75821781e+01 -1.63428547e+00 5.60359093e+01 | 4.75821781e+01 -1.63428547e+00 5.60359093e+01 17 5.19149653e-01 -8.78357818e-01 1.76248554e+00 | 5.19149653e-01 -8.78357818e-01 1.76248554e+00 18 -4.68741528e+01 7.50031260e-01 -5.50787818e+01 | -4.68741528e+01 7.50031260e-01 -5.50787818e+01 19 -1.22717491e+00 1.76261203e+00 -2.71961302e+00 | -1.22717491e+00 1.76261203e+00 -2.71961302e+00 20 4.75821781e+01 -1.63428547e+00 5.60359093e+01 | 4.75821781e+01 -1.63428547e+00 5.60359093e+01 21 5.19149653e-01 -8.78357818e-01 1.76248554e+00 | 5.19149653e-01 -8.78357818e-01 1.76248554e+00 22 -4.68741528e+01 7.50031260e-01 -5.50787818e+01 | -4.68741528e+01 7.50031260e-01 -5.50787818e+01 23 -1.22717491e+00 1.76261203e+00 -2.71961302e+00 | -1.22717491e+00 1.76261203e+00 -2.71961302e+00 24 4.75821781e+01 -1.63428547e+00 5.60359093e+01 | 4.75821781e+01 -1.63428547e+00 5.60359093e+01 25 5.19149653e-01 -8.78357818e-01 1.76248554e+00 | 5.19149653e-01 -8.78357818e-01 1.76248554e+00 26 -4.68741528e+01 7.50031260e-01 -5.50787818e+01 | -4.68741528e+01 7.50031260e-01 -5.50787818e+01 27 -1.22717491e+00 1.76261203e+00 -2.71961302e+00 | -1.22717491e+00 1.76261203e+00 -2.71961302e+00 28 4.75821781e+01 -1.63428547e+00 5.60359093e+01 | 4.75821781e+01 -1.63428547e+00 5.60359093e+01 29 5.19149653e-01 -8.78357818e-01 1.76248554e+00 | 5.19149653e-01 -8.78357818e-01 1.76248554e+00 30 -4.68741528e+01 7.50031260e-01 -5.50787818e+01 | -4.68741528e+01 7.50031260e-01 -5.50787818e+01 31 -1.22717491e+00 1.76261203e+00 -2.71961302e+00 | -1.22717491e+00 1.76261203e+00 -2.71961302e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -31.472312706335234 2^p V(r_1,...,r_N) = -31.47231270633509 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.94298811e+00 1.01659561e+00 7.84344312e-01 | 1.94298811e+00 1.01659561e+00 7.84344312e-01 1 -3.62673012e+00 -3.16927935e+00 -3.43549210e+00 | -3.62673012e+00 -3.16927935e+00 -3.43549210e+00 2 -4.35061818e+00 4.47599386e+00 2.04731391e+00 | -4.35061818e+00 4.47599386e+00 2.04731391e+00 3 6.03436019e+00 -2.32331012e+00 6.03833881e-01 | 6.03436019e+00 -2.32331012e+00 6.03833881e-01 4 1.94298811e+00 1.01659561e+00 7.84344312e-01 | 1.94298811e+00 1.01659561e+00 7.84344312e-01 5 -3.62673012e+00 -3.16927935e+00 -3.43549210e+00 | -3.62673012e+00 -3.16927935e+00 -3.43549210e+00 6 -4.35061818e+00 4.47599386e+00 2.04731391e+00 | -4.35061818e+00 4.47599386e+00 2.04731391e+00 7 6.03436019e+00 -2.32331012e+00 6.03833881e-01 | 6.03436019e+00 -2.32331012e+00 6.03833881e-01 8 1.94298811e+00 1.01659561e+00 7.84344312e-01 | 1.94298811e+00 1.01659561e+00 7.84344312e-01 9 -3.62673012e+00 -3.16927935e+00 -3.43549210e+00 | -3.62673012e+00 -3.16927935e+00 -3.43549210e+00 10 -4.35061818e+00 4.47599386e+00 2.04731391e+00 | -4.35061818e+00 4.47599386e+00 2.04731391e+00 11 6.03436019e+00 -2.32331012e+00 6.03833881e-01 | 6.03436019e+00 -2.32331012e+00 6.03833881e-01 12 1.94298811e+00 1.01659561e+00 7.84344312e-01 | 1.94298811e+00 1.01659561e+00 7.84344312e-01 13 -3.62673012e+00 -3.16927935e+00 -3.43549210e+00 | -3.62673012e+00 -3.16927935e+00 -3.43549210e+00 14 -4.35061818e+00 4.47599386e+00 2.04731391e+00 | -4.35061818e+00 4.47599386e+00 2.04731391e+00 15 6.03436019e+00 -2.32331012e+00 6.03833881e-01 | 6.03436019e+00 -2.32331012e+00 6.03833881e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -19.124950654484337 2^p V(r_1,...,r_N) = -19.12495065448424 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.79966778e+01 -6.00510162e+00 -1.77561786e+01 | -1.79966778e+01 -6.00510162e+00 -1.77561786e+01 1 1.19998967e+01 5.47827622e+00 -9.28149402e+00 | 1.19998967e+01 5.47827622e+00 -9.28149402e+00 2 1.57607987e+01 -3.75527258e+00 1.34991116e+01 | 1.57607987e+01 -3.75527258e+00 1.34991116e+01 3 -9.76401756e+00 4.28209798e+00 1.35385610e+01 | -9.76401756e+00 4.28209798e+00 1.35385610e+01 4 -1.79966778e+01 -6.00510162e+00 -1.77561786e+01 | -1.79966778e+01 -6.00510162e+00 -1.77561786e+01 5 1.19998967e+01 5.47827622e+00 -9.28149402e+00 | 1.19998967e+01 5.47827622e+00 -9.28149402e+00 6 1.57607987e+01 -3.75527258e+00 1.34991116e+01 | 1.57607987e+01 -3.75527258e+00 1.34991116e+01 7 -9.76401756e+00 4.28209798e+00 1.35385610e+01 | -9.76401756e+00 4.28209798e+00 1.35385610e+01 8 -1.79966778e+01 -6.00510162e+00 -1.77561786e+01 | -1.79966778e+01 -6.00510162e+00 -1.77561786e+01 9 1.19998967e+01 5.47827622e+00 -9.28149402e+00 | 1.19998967e+01 5.47827622e+00 -9.28149402e+00 10 1.57607987e+01 -3.75527258e+00 1.34991116e+01 | 1.57607987e+01 -3.75527258e+00 1.34991116e+01 11 -9.76401756e+00 4.28209798e+00 1.35385610e+01 | -9.76401756e+00 4.28209798e+00 1.35385610e+01 12 -1.79966778e+01 -6.00510162e+00 -1.77561786e+01 | -1.79966778e+01 -6.00510162e+00 -1.77561786e+01 13 1.19998967e+01 5.47827622e+00 -9.28149402e+00 | 1.19998967e+01 5.47827622e+00 -9.28149402e+00 14 1.57607987e+01 -3.75527258e+00 1.34991116e+01 | 1.57607987e+01 -3.75527258e+00 1.34991116e+01 15 -9.76401756e+00 4.28209798e+00 1.35385610e+01 | -9.76401756e+00 4.28209798e+00 1.35385610e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -9.773308280371333 2^p V(r_1,...,r_N) = -9.773308280371326 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.49198585e-02 -8.13968192e-01 -6.29942295e-01 | 4.49198585e-02 -8.13968192e-01 -6.29942295e-01 1 -1.70693734e-01 -1.46720001e+00 9.48717123e-01 | -1.70693734e-01 -1.46720001e+00 9.48717123e-01 2 2.40379072e+00 -9.19265378e-01 -1.18927292e+00 | 2.40379072e+00 -9.19265378e-01 -1.18927292e+00 3 -2.27801685e+00 3.20043358e+00 8.70498094e-01 | -2.27801685e+00 3.20043358e+00 8.70498094e-01 4 4.49198585e-02 -8.13968192e-01 -6.29942295e-01 | 4.49198585e-02 -8.13968192e-01 -6.29942295e-01 5 -1.70693734e-01 -1.46720001e+00 9.48717123e-01 | -1.70693734e-01 -1.46720001e+00 9.48717123e-01 6 2.40379072e+00 -9.19265378e-01 -1.18927292e+00 | 2.40379072e+00 -9.19265378e-01 -1.18927292e+00 7 -2.27801685e+00 3.20043358e+00 8.70498094e-01 | -2.27801685e+00 3.20043358e+00 8.70498094e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -32.869344030096514 2^p V(r_1,...,r_N) = -32.869344030096364 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.51703871e+00 5.27233762e-01 -4.65952664e-01 | 1.51703871e+00 5.27233762e-01 -4.65952664e-01 1 -7.71956636e-01 1.84781156e+00 -3.54929355e+00 | -7.71956636e-01 1.84781156e+00 -3.54929355e+00 2 2.14852134e+00 -5.43763616e+00 2.69944460e+00 | 2.14852134e+00 -5.43763616e+00 2.69944460e+00 3 -2.89360341e+00 3.06259083e+00 1.31580162e+00 | -2.89360341e+00 3.06259083e+00 1.31580162e+00 4 1.51703871e+00 5.27233762e-01 -4.65952664e-01 | 1.51703871e+00 5.27233762e-01 -4.65952664e-01 5 -7.71956636e-01 1.84781156e+00 -3.54929355e+00 | -7.71956636e-01 1.84781156e+00 -3.54929355e+00 6 2.14852134e+00 -5.43763616e+00 2.69944460e+00 | 2.14852134e+00 -5.43763616e+00 2.69944460e+00 7 -2.89360341e+00 3.06259083e+00 1.31580162e+00 | -2.89360341e+00 3.06259083e+00 1.31580162e+00 8 1.51703871e+00 5.27233762e-01 -4.65952664e-01 | 1.51703871e+00 5.27233762e-01 -4.65952664e-01 9 -7.71956636e-01 1.84781156e+00 -3.54929355e+00 | -7.71956636e-01 1.84781156e+00 -3.54929355e+00 10 2.14852134e+00 -5.43763616e+00 2.69944460e+00 | 2.14852134e+00 -5.43763616e+00 2.69944460e+00 11 -2.89360341e+00 3.06259083e+00 1.31580162e+00 | -2.89360341e+00 3.06259083e+00 1.31580162e+00 12 1.51703871e+00 5.27233762e-01 -4.65952664e-01 | 1.51703871e+00 5.27233762e-01 -4.65952664e-01 13 -7.71956636e-01 1.84781156e+00 -3.54929355e+00 | -7.71956636e-01 1.84781156e+00 -3.54929355e+00 14 2.14852134e+00 -5.43763616e+00 2.69944460e+00 | 2.14852134e+00 -5.43763616e+00 2.69944460e+00 15 -2.89360341e+00 3.06259083e+00 1.31580162e+00 | -2.89360341e+00 3.06259083e+00 1.31580162e+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)) = -8.501029295974567 2^p V(r_1,...,r_N) = -8.501029295974563 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.74069032e+00 2.70678151e-02 1.55213583e+00 | 1.74069032e+00 2.70678151e-02 1.55213583e+00 1 -1.30504338e+00 -5.35671965e+00 -3.38774337e+00 | -1.30504338e+00 -5.35671965e+00 -3.38774337e+00 2 -1.85293623e+00 5.14365441e+00 3.41887958e+00 | -1.85293623e+00 5.14365441e+00 3.41887958e+00 3 1.41728930e+00 1.85997422e-01 -1.58327203e+00 | 1.41728930e+00 1.85997422e-01 -1.58327203e+00 4 1.74069032e+00 2.70678151e-02 1.55213583e+00 | 1.74069032e+00 2.70678151e-02 1.55213583e+00 5 -1.30504338e+00 -5.35671965e+00 -3.38774337e+00 | -1.30504338e+00 -5.35671965e+00 -3.38774337e+00 6 -1.85293623e+00 5.14365441e+00 3.41887958e+00 | -1.85293623e+00 5.14365441e+00 3.41887958e+00 7 1.41728930e+00 1.85997422e-01 -1.58327203e+00 | 1.41728930e+00 1.85997422e-01 -1.58327203e+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)) = 5.116607744796344 2^p V(r_1,...,r_N) = 5.116607744796383 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.54630393e+01 -4.50222508e+01 2.57456602e+01 | -1.54630393e+01 -4.50222508e+01 2.57456602e+01 1 1.03027196e+01 2.66897752e+01 -9.33624753e+00 | 1.03027196e+01 2.66897752e+01 -9.33624753e+00 2 5.29808169e+00 -1.55930397e+01 1.66146196e+01 | 5.29808169e+00 -1.55930397e+01 1.66146196e+01 3 -1.37761965e-01 3.39255154e+01 -3.30240323e+01 | -1.37761965e-01 3.39255154e+01 -3.30240323e+01 4 -1.54630393e+01 -4.50222508e+01 2.57456602e+01 | -1.54630393e+01 -4.50222508e+01 2.57456602e+01 5 1.03027196e+01 2.66897752e+01 -9.33624753e+00 | 1.03027196e+01 2.66897752e+01 -9.33624753e+00 6 5.29808169e+00 -1.55930397e+01 1.66146196e+01 | 5.29808169e+00 -1.55930397e+01 1.66146196e+01 7 -1.37761965e-01 3.39255154e+01 -3.30240323e+01 | -1.37761965e-01 3.39255154e+01 -3.30240323e+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)) = 35632.30288115892 2^p V(r_1,...,r_N) = 35632.30288115799 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.92713491e+03 -4.43851363e+03 3.42367924e+03 | -2.92713491e+03 -4.43851363e+03 3.42367924e+03 1 1.25477450e+03 -2.28350319e+03 -1.34017441e+03 | 1.25477450e+03 -2.28350319e+03 -1.34017441e+03 2 6.69728559e+03 1.19137800e+03 1.91464290e+03 | 6.69728559e+03 1.19137800e+03 1.91464290e+03 3 -5.02492518e+03 5.53063881e+03 -3.99814773e+03 | -5.02492518e+03 5.53063881e+03 -3.99814773e+03 4 -2.92713491e+03 -4.43851363e+03 3.42367924e+03 | -2.92713491e+03 -4.43851363e+03 3.42367924e+03 5 1.25477450e+03 -2.28350319e+03 -1.34017441e+03 | 1.25477450e+03 -2.28350319e+03 -1.34017441e+03 6 6.69728559e+03 1.19137800e+03 1.91464290e+03 | 6.69728559e+03 1.19137800e+03 1.91464290e+03 7 -5.02492518e+03 5.53063881e+03 -3.99814773e+03 | -5.02492518e+03 5.53063881e+03 -3.99814773e+03 8 -2.92713491e+03 -4.43851363e+03 3.42367924e+03 | -2.92713491e+03 -4.43851363e+03 3.42367924e+03 9 1.25477450e+03 -2.28350319e+03 -1.34017441e+03 | 1.25477450e+03 -2.28350319e+03 -1.34017441e+03 10 6.69728559e+03 1.19137800e+03 1.91464290e+03 | 6.69728559e+03 1.19137800e+03 1.91464290e+03 11 -5.02492518e+03 5.53063881e+03 -3.99814773e+03 | -5.02492518e+03 5.53063881e+03 -3.99814773e+03 12 -2.92713491e+03 -4.43851363e+03 3.42367924e+03 | -2.92713491e+03 -4.43851363e+03 3.42367924e+03 13 1.25477450e+03 -2.28350319e+03 -1.34017441e+03 | 1.25477450e+03 -2.28350319e+03 -1.34017441e+03 14 6.69728559e+03 1.19137800e+03 1.91464290e+03 | 6.69728559e+03 1.19137800e+03 1.91464290e+03 15 -5.02492518e+03 5.53063881e+03 -3.99814773e+03 | -5.02492518e+03 5.53063881e+03 -3.99814773e+03 16 -2.92713491e+03 -4.43851363e+03 3.42367924e+03 | -2.92713491e+03 -4.43851363e+03 3.42367924e+03 17 1.25477450e+03 -2.28350319e+03 -1.34017441e+03 | 1.25477450e+03 -2.28350319e+03 -1.34017441e+03 18 6.69728559e+03 1.19137800e+03 1.91464290e+03 | 6.69728559e+03 1.19137800e+03 1.91464290e+03 19 -5.02492518e+03 5.53063881e+03 -3.99814773e+03 | -5.02492518e+03 5.53063881e+03 -3.99814773e+03 20 -2.92713491e+03 -4.43851363e+03 3.42367924e+03 | -2.92713491e+03 -4.43851363e+03 3.42367924e+03 21 1.25477450e+03 -2.28350319e+03 -1.34017441e+03 | 1.25477450e+03 -2.28350319e+03 -1.34017441e+03 22 6.69728559e+03 1.19137800e+03 1.91464290e+03 | 6.69728559e+03 1.19137800e+03 1.91464290e+03 23 -5.02492518e+03 5.53063881e+03 -3.99814773e+03 | -5.02492518e+03 5.53063881e+03 -3.99814773e+03 24 -2.92713491e+03 -4.43851363e+03 3.42367924e+03 | -2.92713491e+03 -4.43851363e+03 3.42367924e+03 25 1.25477450e+03 -2.28350319e+03 -1.34017441e+03 | 1.25477450e+03 -2.28350319e+03 -1.34017441e+03 26 6.69728559e+03 1.19137800e+03 1.91464290e+03 | 6.69728559e+03 1.19137800e+03 1.91464290e+03 27 -5.02492518e+03 5.53063881e+03 -3.99814773e+03 | -5.02492518e+03 5.53063881e+03 -3.99814773e+03 28 -2.92713491e+03 -4.43851363e+03 3.42367924e+03 | -2.92713491e+03 -4.43851363e+03 3.42367924e+03 29 1.25477450e+03 -2.28350319e+03 -1.34017441e+03 | 1.25477450e+03 -2.28350319e+03 -1.34017441e+03 30 6.69728559e+03 1.19137800e+03 1.91464290e+03 | 6.69728559e+03 1.19137800e+03 1.91464290e+03 31 -5.02492518e+03 5.53063881e+03 -3.99814773e+03 | -5.02492518e+03 5.53063881e+03 -3.99814773e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 21319.44687111725 2^p V(r_1,...,r_N) = 21319.446871117227 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.04824396e+03 -3.06298316e+03 -1.15807099e+04 | 7.04824396e+03 -3.06298316e+03 -1.15807099e+04 1 3.46385212e+03 2.13438203e+03 -4.31414718e+03 | 3.46385212e+03 2.13438203e+03 -4.31414718e+03 2 -1.50243035e+04 -4.16703249e+03 1.18869712e+04 | -1.50243035e+04 -4.16703249e+03 1.18869712e+04 3 4.51220738e+03 5.09563363e+03 4.00788589e+03 | 4.51220738e+03 5.09563363e+03 4.00788589e+03 4 7.04824396e+03 -3.06298316e+03 -1.15807099e+04 | 7.04824396e+03 -3.06298316e+03 -1.15807099e+04 5 3.46385212e+03 2.13438203e+03 -4.31414718e+03 | 3.46385212e+03 2.13438203e+03 -4.31414718e+03 6 -1.50243035e+04 -4.16703249e+03 1.18869712e+04 | -1.50243035e+04 -4.16703249e+03 1.18869712e+04 7 4.51220738e+03 5.09563363e+03 4.00788589e+03 | 4.51220738e+03 5.09563363e+03 4.00788589e+03 8 7.04824396e+03 -3.06298316e+03 -1.15807099e+04 | 7.04824396e+03 -3.06298316e+03 -1.15807099e+04 9 3.46385212e+03 2.13438203e+03 -4.31414718e+03 | 3.46385212e+03 2.13438203e+03 -4.31414718e+03 10 -1.50243035e+04 -4.16703249e+03 1.18869712e+04 | -1.50243035e+04 -4.16703249e+03 1.18869712e+04 11 4.51220738e+03 5.09563363e+03 4.00788589e+03 | 4.51220738e+03 5.09563363e+03 4.00788589e+03 12 7.04824396e+03 -3.06298316e+03 -1.15807099e+04 | 7.04824396e+03 -3.06298316e+03 -1.15807099e+04 13 3.46385212e+03 2.13438203e+03 -4.31414718e+03 | 3.46385212e+03 2.13438203e+03 -4.31414718e+03 14 -1.50243035e+04 -4.16703249e+03 1.18869712e+04 | -1.50243035e+04 -4.16703249e+03 1.18869712e+04 15 4.51220738e+03 5.09563363e+03 4.00788589e+03 | 4.51220738e+03 5.09563363e+03 4.00788589e+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)) = 40116.72423509799 2^p V(r_1,...,r_N) = 40116.72423509784 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.29909749e+04 -2.60741883e+04 -2.98956861e+04 | -1.29909749e+04 -2.60741883e+04 -2.98956861e+04 1 5.17488886e+03 1.01244596e+04 -8.03378189e+03 | 5.17488886e+03 1.01244596e+04 -8.03378189e+03 2 1.68968101e+04 -1.23221705e+04 1.56811354e+04 | 1.68968101e+04 -1.23221705e+04 1.56811354e+04 3 -9.08072407e+03 2.82718991e+04 2.22483326e+04 | -9.08072407e+03 2.82718991e+04 2.22483326e+04 4 -1.29909749e+04 -2.60741883e+04 -2.98956861e+04 | -1.29909749e+04 -2.60741883e+04 -2.98956861e+04 5 5.17488886e+03 1.01244596e+04 -8.03378189e+03 | 5.17488886e+03 1.01244596e+04 -8.03378189e+03 6 1.68968101e+04 -1.23221705e+04 1.56811354e+04 | 1.68968101e+04 -1.23221705e+04 1.56811354e+04 7 -9.08072407e+03 2.82718991e+04 2.22483326e+04 | -9.08072407e+03 2.82718991e+04 2.22483326e+04 8 -1.29909749e+04 -2.60741883e+04 -2.98956861e+04 | -1.29909749e+04 -2.60741883e+04 -2.98956861e+04 9 5.17488886e+03 1.01244596e+04 -8.03378189e+03 | 5.17488886e+03 1.01244596e+04 -8.03378189e+03 10 1.68968101e+04 -1.23221705e+04 1.56811354e+04 | 1.68968101e+04 -1.23221705e+04 1.56811354e+04 11 -9.08072407e+03 2.82718991e+04 2.22483326e+04 | -9.08072407e+03 2.82718991e+04 2.22483326e+04 12 -1.29909749e+04 -2.60741883e+04 -2.98956861e+04 | -1.29909749e+04 -2.60741883e+04 -2.98956861e+04 13 5.17488886e+03 1.01244596e+04 -8.03378189e+03 | 5.17488886e+03 1.01244596e+04 -8.03378189e+03 14 1.68968101e+04 -1.23221705e+04 1.56811354e+04 | 1.68968101e+04 -1.23221705e+04 1.56811354e+04 15 -9.08072407e+03 2.82718991e+04 2.22483326e+04 | -9.08072407e+03 2.82718991e+04 2.22483326e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 3450.163001135627 2^p V(r_1,...,r_N) = 3450.16300113563 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.68468943e+03 -1.04345590e+03 -4.11156379e+03 | 2.68468943e+03 -1.04345590e+03 -4.11156379e+03 1 2.23466057e+02 8.10341502e+02 -9.79615721e+02 | 2.23466057e+02 8.10341502e+02 -9.79615721e+02 2 -5.91866779e+03 -3.91237916e+03 3.66902547e+03 | -5.91866779e+03 -3.91237916e+03 3.66902547e+03 3 3.01051231e+03 4.14549355e+03 1.42215404e+03 | 3.01051231e+03 4.14549355e+03 1.42215404e+03 4 2.68468943e+03 -1.04345590e+03 -4.11156379e+03 | 2.68468943e+03 -1.04345590e+03 -4.11156379e+03 5 2.23466057e+02 8.10341502e+02 -9.79615721e+02 | 2.23466057e+02 8.10341502e+02 -9.79615721e+02 6 -5.91866779e+03 -3.91237916e+03 3.66902547e+03 | -5.91866779e+03 -3.91237916e+03 3.66902547e+03 7 3.01051231e+03 4.14549355e+03 1.42215404e+03 | 3.01051231e+03 4.14549355e+03 1.42215404e+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)) = 38342.620754021606 2^p V(r_1,...,r_N) = 38342.620754021504 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.27455490e+04 -2.47436869e+03 -1.11143667e+04 | -1.27455490e+04 -2.47436869e+03 -1.11143667e+04 1 1.17760502e+04 1.37844803e+04 -2.02038586e+04 | 1.17760502e+04 1.37844803e+04 -2.02038586e+04 2 2.12038344e+04 -2.47789125e+04 1.97422791e+04 | 2.12038344e+04 -2.47789125e+04 1.97422791e+04 3 -2.02343356e+04 1.34688009e+04 1.15759463e+04 | -2.02343356e+04 1.34688009e+04 1.15759463e+04 4 -1.27455490e+04 -2.47436869e+03 -1.11143667e+04 | -1.27455490e+04 -2.47436869e+03 -1.11143667e+04 5 1.17760502e+04 1.37844803e+04 -2.02038586e+04 | 1.17760502e+04 1.37844803e+04 -2.02038586e+04 6 2.12038344e+04 -2.47789125e+04 1.97422791e+04 | 2.12038344e+04 -2.47789125e+04 1.97422791e+04 7 -2.02343356e+04 1.34688009e+04 1.15759463e+04 | -2.02343356e+04 1.34688009e+04 1.15759463e+04 8 -1.27455490e+04 -2.47436869e+03 -1.11143667e+04 | -1.27455490e+04 -2.47436869e+03 -1.11143667e+04 9 1.17760502e+04 1.37844803e+04 -2.02038586e+04 | 1.17760502e+04 1.37844803e+04 -2.02038586e+04 10 2.12038344e+04 -2.47789125e+04 1.97422791e+04 | 2.12038344e+04 -2.47789125e+04 1.97422791e+04 11 -2.02343356e+04 1.34688009e+04 1.15759463e+04 | -2.02343356e+04 1.34688009e+04 1.15759463e+04 12 -1.27455490e+04 -2.47436869e+03 -1.11143667e+04 | -1.27455490e+04 -2.47436869e+03 -1.11143667e+04 13 1.17760502e+04 1.37844803e+04 -2.02038586e+04 | 1.17760502e+04 1.37844803e+04 -2.02038586e+04 14 2.12038344e+04 -2.47789125e+04 1.97422791e+04 | 2.12038344e+04 -2.47789125e+04 1.97422791e+04 15 -2.02343356e+04 1.34688009e+04 1.15759463e+04 | -2.02343356e+04 1.34688009e+04 1.15759463e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 4323.295687825948 2^p V(r_1,...,r_N) = 4323.29568782595 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.05773516e+03 -3.61231653e+03 -1.23357806e+03 | -5.05773516e+03 -3.61231653e+03 -1.23357806e+03 1 5.90175723e+03 3.92940103e+03 -1.96968362e+03 | 5.90175723e+03 3.92940103e+03 -1.96968362e+03 2 2.92026311e+03 6.82458776e+02 1.16973175e+03 | 2.92026311e+03 6.82458776e+02 1.16973175e+03 3 -3.76428518e+03 -9.99543274e+02 2.03352993e+03 | -3.76428518e+03 -9.99543274e+02 2.03352993e+03 4 -5.05773516e+03 -3.61231653e+03 -1.23357806e+03 | -5.05773516e+03 -3.61231653e+03 -1.23357806e+03 5 5.90175723e+03 3.92940103e+03 -1.96968362e+03 | 5.90175723e+03 3.92940103e+03 -1.96968362e+03 6 2.92026311e+03 6.82458776e+02 1.16973175e+03 | 2.92026311e+03 6.82458776e+02 1.16973175e+03 7 -3.76428518e+03 -9.99543274e+02 2.03352993e+03 | -3.76428518e+03 -9.99543274e+02 2.03352993e+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)) = 2605.5424544200337 2^p V(r_1,...,r_N) = 2605.5424544200323 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.54620470e+03 -2.36895822e+03 -1.42212635e+03 | -2.54620470e+03 -2.36895822e+03 -1.42212635e+03 1 1.97450102e+03 3.96516054e+03 -2.25883176e+03 | 1.97450102e+03 3.96516054e+03 -2.25883176e+03 2 1.03501789e+03 -2.98614009e+03 2.79950901e+03 | 1.03501789e+03 -2.98614009e+03 2.79950901e+03 3 -4.63314209e+02 1.38993777e+03 8.81449100e+02 | -4.63314209e+02 1.38993777e+03 8.81449100e+02 4 -2.54620470e+03 -2.36895822e+03 -1.42212635e+03 | -2.54620470e+03 -2.36895822e+03 -1.42212635e+03 5 1.97450102e+03 3.96516054e+03 -2.25883176e+03 | 1.97450102e+03 3.96516054e+03 -2.25883176e+03 6 1.03501789e+03 -2.98614009e+03 2.79950901e+03 | 1.03501789e+03 -2.98614009e+03 2.79950901e+03 7 -4.63314209e+02 1.38993777e+03 8.81449100e+02 | -4.63314209e+02 1.38993777e+03 8.81449100e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 31423.559281741916 2^p V(r_1,...,r_N) = 31423.559281742582 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.10279924e+03 1.70237652e+03 -6.50184046e+03 | 6.10279924e+03 1.70237652e+03 -6.50184046e+03 1 2.21223109e+03 -2.51951423e+03 -2.08318070e+03 | 2.21223109e+03 -2.51951423e+03 -2.08318070e+03 2 -3.52979761e+03 2.19118085e+03 7.08228421e+03 | -3.52979761e+03 2.19118085e+03 7.08228421e+03 3 -4.78523272e+03 -1.37404314e+03 1.50273696e+03 | -4.78523272e+03 -1.37404314e+03 1.50273696e+03 4 6.10279924e+03 1.70237652e+03 -6.50184046e+03 | 6.10279924e+03 1.70237652e+03 -6.50184046e+03 5 2.21223109e+03 -2.51951423e+03 -2.08318070e+03 | 2.21223109e+03 -2.51951423e+03 -2.08318070e+03 6 -3.52979761e+03 2.19118085e+03 7.08228421e+03 | -3.52979761e+03 2.19118085e+03 7.08228421e+03 7 -4.78523272e+03 -1.37404314e+03 1.50273696e+03 | -4.78523272e+03 -1.37404314e+03 1.50273696e+03 8 6.10279924e+03 1.70237652e+03 -6.50184046e+03 | 6.10279924e+03 1.70237652e+03 -6.50184046e+03 9 2.21223109e+03 -2.51951423e+03 -2.08318070e+03 | 2.21223109e+03 -2.51951423e+03 -2.08318070e+03 10 -3.52979761e+03 2.19118085e+03 7.08228421e+03 | -3.52979761e+03 2.19118085e+03 7.08228421e+03 11 -4.78523272e+03 -1.37404314e+03 1.50273696e+03 | -4.78523272e+03 -1.37404314e+03 1.50273696e+03 12 6.10279924e+03 1.70237652e+03 -6.50184046e+03 | 6.10279924e+03 1.70237652e+03 -6.50184046e+03 13 2.21223109e+03 -2.51951423e+03 -2.08318070e+03 | 2.21223109e+03 -2.51951423e+03 -2.08318070e+03 14 -3.52979761e+03 2.19118085e+03 7.08228421e+03 | -3.52979761e+03 2.19118085e+03 7.08228421e+03 15 -4.78523272e+03 -1.37404314e+03 1.50273696e+03 | -4.78523272e+03 -1.37404314e+03 1.50273696e+03 16 6.10279924e+03 1.70237652e+03 -6.50184046e+03 | 6.10279924e+03 1.70237652e+03 -6.50184046e+03 17 2.21223109e+03 -2.51951423e+03 -2.08318070e+03 | 2.21223109e+03 -2.51951423e+03 -2.08318070e+03 18 -3.52979761e+03 2.19118085e+03 7.08228421e+03 | -3.52979761e+03 2.19118085e+03 7.08228421e+03 19 -4.78523272e+03 -1.37404314e+03 1.50273696e+03 | -4.78523272e+03 -1.37404314e+03 1.50273696e+03 20 6.10279924e+03 1.70237652e+03 -6.50184046e+03 | 6.10279924e+03 1.70237652e+03 -6.50184046e+03 21 2.21223109e+03 -2.51951423e+03 -2.08318070e+03 | 2.21223109e+03 -2.51951423e+03 -2.08318070e+03 22 -3.52979761e+03 2.19118085e+03 7.08228421e+03 | -3.52979761e+03 2.19118085e+03 7.08228421e+03 23 -4.78523272e+03 -1.37404314e+03 1.50273696e+03 | -4.78523272e+03 -1.37404314e+03 1.50273696e+03 24 6.10279924e+03 1.70237652e+03 -6.50184046e+03 | 6.10279924e+03 1.70237652e+03 -6.50184046e+03 25 2.21223109e+03 -2.51951423e+03 -2.08318070e+03 | 2.21223109e+03 -2.51951423e+03 -2.08318070e+03 26 -3.52979761e+03 2.19118085e+03 7.08228421e+03 | -3.52979761e+03 2.19118085e+03 7.08228421e+03 27 -4.78523272e+03 -1.37404314e+03 1.50273696e+03 | -4.78523272e+03 -1.37404314e+03 1.50273696e+03 28 6.10279924e+03 1.70237652e+03 -6.50184046e+03 | 6.10279924e+03 1.70237652e+03 -6.50184046e+03 29 2.21223109e+03 -2.51951423e+03 -2.08318070e+03 | 2.21223109e+03 -2.51951423e+03 -2.08318070e+03 30 -3.52979761e+03 2.19118085e+03 7.08228421e+03 | -3.52979761e+03 2.19118085e+03 7.08228421e+03 31 -4.78523272e+03 -1.37404314e+03 1.50273696e+03 | -4.78523272e+03 -1.37404314e+03 1.50273696e+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)) = 7971.204829990123 2^p V(r_1,...,r_N) = 7971.204829990151 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.68409021e+03 -1.07358241e+03 -2.51332591e+03 | -2.68409021e+03 -1.07358241e+03 -2.51332591e+03 1 3.04853017e+03 9.57149607e+02 -2.49362917e+03 | 3.04853017e+03 9.57149607e+02 -2.49362917e+03 2 1.78355941e+03 -1.13223099e+03 2.15365340e+03 | 1.78355941e+03 -1.13223099e+03 2.15365340e+03 3 -2.14799937e+03 1.24866379e+03 2.85330169e+03 | -2.14799937e+03 1.24866379e+03 2.85330169e+03 4 -2.68409021e+03 -1.07358241e+03 -2.51332591e+03 | -2.68409021e+03 -1.07358241e+03 -2.51332591e+03 5 3.04853017e+03 9.57149607e+02 -2.49362917e+03 | 3.04853017e+03 9.57149607e+02 -2.49362917e+03 6 1.78355941e+03 -1.13223099e+03 2.15365340e+03 | 1.78355941e+03 -1.13223099e+03 2.15365340e+03 7 -2.14799937e+03 1.24866379e+03 2.85330169e+03 | -2.14799937e+03 1.24866379e+03 2.85330169e+03 8 -2.68409021e+03 -1.07358241e+03 -2.51332591e+03 | -2.68409021e+03 -1.07358241e+03 -2.51332591e+03 9 3.04853017e+03 9.57149607e+02 -2.49362917e+03 | 3.04853017e+03 9.57149607e+02 -2.49362917e+03 10 1.78355941e+03 -1.13223099e+03 2.15365340e+03 | 1.78355941e+03 -1.13223099e+03 2.15365340e+03 11 -2.14799937e+03 1.24866379e+03 2.85330169e+03 | -2.14799937e+03 1.24866379e+03 2.85330169e+03 12 -2.68409021e+03 -1.07358241e+03 -2.51332591e+03 | -2.68409021e+03 -1.07358241e+03 -2.51332591e+03 13 3.04853017e+03 9.57149607e+02 -2.49362917e+03 | 3.04853017e+03 9.57149607e+02 -2.49362917e+03 14 1.78355941e+03 -1.13223099e+03 2.15365340e+03 | 1.78355941e+03 -1.13223099e+03 2.15365340e+03 15 -2.14799937e+03 1.24866379e+03 2.85330169e+03 | -2.14799937e+03 1.24866379e+03 2.85330169e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 9183.589729382675 2^p V(r_1,...,r_N) = 9183.589729382727 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.08191083e+03 -2.91592491e+03 2.89376576e+03 | -5.08191083e+03 -2.91592491e+03 2.89376576e+03 1 2.39857354e+03 3.85394521e+03 6.95768349e+02 | 2.39857354e+03 3.85394521e+03 6.95768349e+02 2 3.57957781e+03 -2.69148765e+03 -4.34424712e+03 | 3.57957781e+03 -2.69148765e+03 -4.34424712e+03 3 -8.96240522e+02 1.75346735e+03 7.54713012e+02 | -8.96240522e+02 1.75346735e+03 7.54713012e+02 4 -5.08191083e+03 -2.91592491e+03 2.89376576e+03 | -5.08191083e+03 -2.91592491e+03 2.89376576e+03 5 2.39857354e+03 3.85394521e+03 6.95768349e+02 | 2.39857354e+03 3.85394521e+03 6.95768349e+02 6 3.57957781e+03 -2.69148765e+03 -4.34424712e+03 | 3.57957781e+03 -2.69148765e+03 -4.34424712e+03 7 -8.96240522e+02 1.75346735e+03 7.54713012e+02 | -8.96240522e+02 1.75346735e+03 7.54713012e+02 8 -5.08191083e+03 -2.91592491e+03 2.89376576e+03 | -5.08191083e+03 -2.91592491e+03 2.89376576e+03 9 2.39857354e+03 3.85394521e+03 6.95768349e+02 | 2.39857354e+03 3.85394521e+03 6.95768349e+02 10 3.57957781e+03 -2.69148765e+03 -4.34424712e+03 | 3.57957781e+03 -2.69148765e+03 -4.34424712e+03 11 -8.96240522e+02 1.75346735e+03 7.54713012e+02 | -8.96240522e+02 1.75346735e+03 7.54713012e+02 12 -5.08191083e+03 -2.91592491e+03 2.89376576e+03 | -5.08191083e+03 -2.91592491e+03 2.89376576e+03 13 2.39857354e+03 3.85394521e+03 6.95768349e+02 | 2.39857354e+03 3.85394521e+03 6.95768349e+02 14 3.57957781e+03 -2.69148765e+03 -4.34424712e+03 | 3.57957781e+03 -2.69148765e+03 -4.34424712e+03 15 -8.96240522e+02 1.75346735e+03 7.54713012e+02 | -8.96240522e+02 1.75346735e+03 7.54713012e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 10460.850359038857 2^p V(r_1,...,r_N) = 10460.850359038866 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.06982854e+03 -1.15019684e+04 -8.70183926e+03 | -5.06982854e+03 -1.15019684e+04 -8.70183926e+03 1 1.26096517e+04 7.03390108e+03 -1.22958313e+04 | 1.26096517e+04 7.03390108e+03 -1.22958313e+04 2 4.15471816e+03 -2.77200676e+03 3.70253609e+03 | 4.15471816e+03 -2.77200676e+03 3.70253609e+03 3 -1.16945413e+04 7.24007406e+03 1.72951344e+04 | -1.16945413e+04 7.24007406e+03 1.72951344e+04 4 -5.06982854e+03 -1.15019684e+04 -8.70183926e+03 | -5.06982854e+03 -1.15019684e+04 -8.70183926e+03 5 1.26096517e+04 7.03390108e+03 -1.22958313e+04 | 1.26096517e+04 7.03390108e+03 -1.22958313e+04 6 4.15471816e+03 -2.77200676e+03 3.70253609e+03 | 4.15471816e+03 -2.77200676e+03 3.70253609e+03 7 -1.16945413e+04 7.24007406e+03 1.72951344e+04 | -1.16945413e+04 7.24007406e+03 1.72951344e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 20246.862172915353 2^p V(r_1,...,r_N) = 20246.862172915564 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.43223949e+04 -8.84347412e+03 1.73477375e+03 | -1.43223949e+04 -8.84347412e+03 1.73477375e+03 1 1.34891342e+04 9.95063949e+03 -1.39742003e+03 | 1.34891342e+04 9.95063949e+03 -1.39742003e+03 2 6.67094512e+03 5.16154231e+02 -4.28287092e+03 | 6.67094512e+03 5.16154231e+02 -4.28287092e+03 3 -5.83768445e+03 -1.62331960e+03 3.94551719e+03 | -5.83768445e+03 -1.62331960e+03 3.94551719e+03 4 -1.43223949e+04 -8.84347412e+03 1.73477375e+03 | -1.43223949e+04 -8.84347412e+03 1.73477375e+03 5 1.34891342e+04 9.95063949e+03 -1.39742003e+03 | 1.34891342e+04 9.95063949e+03 -1.39742003e+03 6 6.67094512e+03 5.16154231e+02 -4.28287092e+03 | 6.67094512e+03 5.16154231e+02 -4.28287092e+03 7 -5.83768445e+03 -1.62331960e+03 3.94551719e+03 | -5.83768445e+03 -1.62331960e+03 3.94551719e+03 8 -1.43223949e+04 -8.84347412e+03 1.73477375e+03 | -1.43223949e+04 -8.84347412e+03 1.73477375e+03 9 1.34891342e+04 9.95063949e+03 -1.39742003e+03 | 1.34891342e+04 9.95063949e+03 -1.39742003e+03 10 6.67094512e+03 5.16154231e+02 -4.28287092e+03 | 6.67094512e+03 5.16154231e+02 -4.28287092e+03 11 -5.83768445e+03 -1.62331960e+03 3.94551719e+03 | -5.83768445e+03 -1.62331960e+03 3.94551719e+03 12 -1.43223949e+04 -8.84347412e+03 1.73477375e+03 | -1.43223949e+04 -8.84347412e+03 1.73477375e+03 13 1.34891342e+04 9.95063949e+03 -1.39742003e+03 | 1.34891342e+04 9.95063949e+03 -1.39742003e+03 14 6.67094512e+03 5.16154231e+02 -4.28287092e+03 | 6.67094512e+03 5.16154231e+02 -4.28287092e+03 15 -5.83768445e+03 -1.62331960e+03 3.94551719e+03 | -5.83768445e+03 -1.62331960e+03 3.94551719e+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)) = 5453.6616492352105 2^p V(r_1,...,r_N) = 5453.661649235206 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.88782773e+03 -1.19582742e+03 -4.00429127e+03 | -4.88782773e+03 -1.19582742e+03 -4.00429127e+03 1 2.33534040e+03 5.25042007e+03 -5.94497048e+03 | 2.33534040e+03 5.25042007e+03 -5.94497048e+03 2 5.08228796e+03 -5.63025328e+03 8.53295609e+03 | 5.08228796e+03 -5.63025328e+03 8.53295609e+03 3 -2.52980063e+03 1.57566063e+03 1.41630566e+03 | -2.52980063e+03 1.57566063e+03 1.41630566e+03 4 -4.88782773e+03 -1.19582742e+03 -4.00429127e+03 | -4.88782773e+03 -1.19582742e+03 -4.00429127e+03 5 2.33534040e+03 5.25042007e+03 -5.94497048e+03 | 2.33534040e+03 5.25042007e+03 -5.94497048e+03 6 5.08228796e+03 -5.63025328e+03 8.53295609e+03 | 5.08228796e+03 -5.63025328e+03 8.53295609e+03 7 -2.52980063e+03 1.57566063e+03 1.41630566e+03 | -2.52980063e+03 1.57566063e+03 1.41630566e+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)) = 20807.332200236633 2^p V(r_1,...,r_N) = 20807.33220023664 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.60117729e+03 -3.98528126e+04 2.91969059e+04 | -1.60117729e+03 -3.98528126e+04 2.91969059e+04 1 1.19306970e+04 1.16644172e+04 2.44225209e+03 | 1.19306970e+04 1.16644172e+04 2.44225209e+03 2 6.68507389e+03 -6.74200959e+03 3.50118666e+03 | 6.68507389e+03 -6.74200959e+03 3.50118666e+03 3 -1.70145936e+04 3.49304049e+04 -3.51403446e+04 | -1.70145936e+04 3.49304049e+04 -3.51403446e+04 4 -1.60117729e+03 -3.98528126e+04 2.91969059e+04 | -1.60117729e+03 -3.98528126e+04 2.91969059e+04 5 1.19306970e+04 1.16644172e+04 2.44225209e+03 | 1.19306970e+04 1.16644172e+04 2.44225209e+03 6 6.68507389e+03 -6.74200959e+03 3.50118666e+03 | 6.68507389e+03 -6.74200959e+03 3.50118666e+03 7 -1.70145936e+04 3.49304049e+04 -3.51403446e+04 | -1.70145936e+04 3.49304049e+04 -3.51403446e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 151577.3026396526 2^p V(r_1,...,r_N) = 151577.30263966275 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.48198164e+04 -2.83348644e+04 -2.05448654e+04 | -2.48198164e+04 -2.83348644e+04 -2.05448654e+04 1 2.19911055e+04 2.92530787e+04 1.85026718e+04 | 2.19911055e+04 2.92530787e+04 1.85026718e+04 2 2.21140693e+04 -2.53232704e+04 -3.26693589e+03 | 2.21140693e+04 -2.53232704e+04 -3.26693589e+03 3 -1.92853584e+04 2.44050561e+04 5.30912951e+03 | -1.92853584e+04 2.44050561e+04 5.30912951e+03 4 -2.48198164e+04 -2.83348644e+04 -2.05448654e+04 | -2.48198164e+04 -2.83348644e+04 -2.05448654e+04 5 2.19911055e+04 2.92530787e+04 1.85026718e+04 | 2.19911055e+04 2.92530787e+04 1.85026718e+04 6 2.21140693e+04 -2.53232704e+04 -3.26693589e+03 | 2.21140693e+04 -2.53232704e+04 -3.26693589e+03 7 -1.92853584e+04 2.44050561e+04 5.30912951e+03 | -1.92853584e+04 2.44050561e+04 5.30912951e+03 8 -2.48198164e+04 -2.83348644e+04 -2.05448654e+04 | -2.48198164e+04 -2.83348644e+04 -2.05448654e+04 9 2.19911055e+04 2.92530787e+04 1.85026718e+04 | 2.19911055e+04 2.92530787e+04 1.85026718e+04 10 2.21140693e+04 -2.53232704e+04 -3.26693589e+03 | 2.21140693e+04 -2.53232704e+04 -3.26693589e+03 11 -1.92853584e+04 2.44050561e+04 5.30912951e+03 | -1.92853584e+04 2.44050561e+04 5.30912951e+03 12 -2.48198164e+04 -2.83348644e+04 -2.05448654e+04 | -2.48198164e+04 -2.83348644e+04 -2.05448654e+04 13 2.19911055e+04 2.92530787e+04 1.85026718e+04 | 2.19911055e+04 2.92530787e+04 1.85026718e+04 14 2.21140693e+04 -2.53232704e+04 -3.26693589e+03 | 2.21140693e+04 -2.53232704e+04 -3.26693589e+03 15 -1.92853584e+04 2.44050561e+04 5.30912951e+03 | -1.92853584e+04 2.44050561e+04 5.30912951e+03 16 -2.48198164e+04 -2.83348644e+04 -2.05448654e+04 | -2.48198164e+04 -2.83348644e+04 -2.05448654e+04 17 2.19911055e+04 2.92530787e+04 1.85026718e+04 | 2.19911055e+04 2.92530787e+04 1.85026718e+04 18 2.21140693e+04 -2.53232704e+04 -3.26693589e+03 | 2.21140693e+04 -2.53232704e+04 -3.26693589e+03 19 -1.92853584e+04 2.44050561e+04 5.30912951e+03 | -1.92853584e+04 2.44050561e+04 5.30912951e+03 20 -2.48198164e+04 -2.83348644e+04 -2.05448654e+04 | -2.48198164e+04 -2.83348644e+04 -2.05448654e+04 21 2.19911055e+04 2.92530787e+04 1.85026718e+04 | 2.19911055e+04 2.92530787e+04 1.85026718e+04 22 2.21140693e+04 -2.53232704e+04 -3.26693589e+03 | 2.21140693e+04 -2.53232704e+04 -3.26693589e+03 23 -1.92853584e+04 2.44050561e+04 5.30912951e+03 | -1.92853584e+04 2.44050561e+04 5.30912951e+03 24 -2.48198164e+04 -2.83348644e+04 -2.05448654e+04 | -2.48198164e+04 -2.83348644e+04 -2.05448654e+04 25 2.19911055e+04 2.92530787e+04 1.85026718e+04 | 2.19911055e+04 2.92530787e+04 1.85026718e+04 26 2.21140693e+04 -2.53232704e+04 -3.26693589e+03 | 2.21140693e+04 -2.53232704e+04 -3.26693589e+03 27 -1.92853584e+04 2.44050561e+04 5.30912951e+03 | -1.92853584e+04 2.44050561e+04 5.30912951e+03 28 -2.48198164e+04 -2.83348644e+04 -2.05448654e+04 | -2.48198164e+04 -2.83348644e+04 -2.05448654e+04 29 2.19911055e+04 2.92530787e+04 1.85026718e+04 | 2.19911055e+04 2.92530787e+04 1.85026718e+04 30 2.21140693e+04 -2.53232704e+04 -3.26693589e+03 | 2.21140693e+04 -2.53232704e+04 -3.26693589e+03 31 -1.92853584e+04 2.44050561e+04 5.30912951e+03 | -1.92853584e+04 2.44050561e+04 5.30912951e+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)) = 75560.84892624035 2^p V(r_1,...,r_N) = 75560.84892624019 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.09077934e+04 5.16745537e+04 -5.72985200e+04 | -1.09077934e+04 5.16745537e+04 -5.72985200e+04 1 7.86708052e+03 -3.73578027e+03 -1.21776410e+04 | 7.86708052e+03 -3.73578027e+03 -1.21776410e+04 2 1.50602544e+04 8.87451414e+03 1.90438674e+04 | 1.50602544e+04 8.87451414e+03 1.90438674e+04 3 -1.20195415e+04 -5.68132876e+04 5.04322935e+04 | -1.20195415e+04 -5.68132876e+04 5.04322935e+04 4 -1.09077934e+04 5.16745537e+04 -5.72985200e+04 | -1.09077934e+04 5.16745537e+04 -5.72985200e+04 5 7.86708052e+03 -3.73578027e+03 -1.21776410e+04 | 7.86708052e+03 -3.73578027e+03 -1.21776410e+04 6 1.50602544e+04 8.87451414e+03 1.90438674e+04 | 1.50602544e+04 8.87451414e+03 1.90438674e+04 7 -1.20195415e+04 -5.68132876e+04 5.04322935e+04 | -1.20195415e+04 -5.68132876e+04 5.04322935e+04 8 -1.09077934e+04 5.16745537e+04 -5.72985200e+04 | -1.09077934e+04 5.16745537e+04 -5.72985200e+04 9 7.86708052e+03 -3.73578027e+03 -1.21776410e+04 | 7.86708052e+03 -3.73578027e+03 -1.21776410e+04 10 1.50602544e+04 8.87451414e+03 1.90438674e+04 | 1.50602544e+04 8.87451414e+03 1.90438674e+04 11 -1.20195415e+04 -5.68132876e+04 5.04322935e+04 | -1.20195415e+04 -5.68132876e+04 5.04322935e+04 12 -1.09077934e+04 5.16745537e+04 -5.72985200e+04 | -1.09077934e+04 5.16745537e+04 -5.72985200e+04 13 7.86708052e+03 -3.73578027e+03 -1.21776410e+04 | 7.86708052e+03 -3.73578027e+03 -1.21776410e+04 14 1.50602544e+04 8.87451414e+03 1.90438674e+04 | 1.50602544e+04 8.87451414e+03 1.90438674e+04 15 -1.20195415e+04 -5.68132876e+04 5.04322935e+04 | -1.20195415e+04 -5.68132876e+04 5.04322935e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 103778.27326016003 2^p V(r_1,...,r_N) = 103778.27326015919 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.52884195e+04 -6.33859275e+04 -1.89116579e+04 | -7.52884195e+04 -6.33859275e+04 -1.89116579e+04 1 6.05839236e+04 6.57918194e+04 -8.80332822e+03 | 6.05839236e+04 6.57918194e+04 -8.80332822e+03 2 3.47851548e+04 -2.75514157e+04 1.93013548e+04 | 3.47851548e+04 -2.75514157e+04 1.93013548e+04 3 -2.00806590e+04 2.51455238e+04 8.41363126e+03 | -2.00806590e+04 2.51455238e+04 8.41363126e+03 4 -7.52884195e+04 -6.33859275e+04 -1.89116579e+04 | -7.52884195e+04 -6.33859275e+04 -1.89116579e+04 5 6.05839236e+04 6.57918194e+04 -8.80332822e+03 | 6.05839236e+04 6.57918194e+04 -8.80332822e+03 6 3.47851548e+04 -2.75514157e+04 1.93013548e+04 | 3.47851548e+04 -2.75514157e+04 1.93013548e+04 7 -2.00806590e+04 2.51455238e+04 8.41363126e+03 | -2.00806590e+04 2.51455238e+04 8.41363126e+03 8 -7.52884195e+04 -6.33859275e+04 -1.89116579e+04 | -7.52884195e+04 -6.33859275e+04 -1.89116579e+04 9 6.05839236e+04 6.57918194e+04 -8.80332822e+03 | 6.05839236e+04 6.57918194e+04 -8.80332822e+03 10 3.47851548e+04 -2.75514157e+04 1.93013548e+04 | 3.47851548e+04 -2.75514157e+04 1.93013548e+04 11 -2.00806590e+04 2.51455238e+04 8.41363126e+03 | -2.00806590e+04 2.51455238e+04 8.41363126e+03 12 -7.52884195e+04 -6.33859275e+04 -1.89116579e+04 | -7.52884195e+04 -6.33859275e+04 -1.89116579e+04 13 6.05839236e+04 6.57918194e+04 -8.80332822e+03 | 6.05839236e+04 6.57918194e+04 -8.80332822e+03 14 3.47851548e+04 -2.75514157e+04 1.93013548e+04 | 3.47851548e+04 -2.75514157e+04 1.93013548e+04 15 -2.00806590e+04 2.51455238e+04 8.41363126e+03 | -2.00806590e+04 2.51455238e+04 8.41363126e+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)) = 31718.00000104532 2^p V(r_1,...,r_N) = 31718.000001045282 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.88238942e+03 -9.09029857e+03 -1.15387073e+04 | -2.88238942e+03 -9.09029857e+03 -1.15387073e+04 1 4.20072359e+03 3.75104945e+04 -3.17928044e+04 | 4.20072359e+03 3.75104945e+04 -3.17928044e+04 2 2.50201593e+04 -5.40558261e+04 2.63207053e+04 | 2.50201593e+04 -5.40558261e+04 2.63207053e+04 3 -2.63384935e+04 2.56356302e+04 1.70108064e+04 | -2.63384935e+04 2.56356302e+04 1.70108064e+04 4 -2.88238942e+03 -9.09029857e+03 -1.15387073e+04 | -2.88238942e+03 -9.09029857e+03 -1.15387073e+04 5 4.20072359e+03 3.75104945e+04 -3.17928044e+04 | 4.20072359e+03 3.75104945e+04 -3.17928044e+04 6 2.50201593e+04 -5.40558261e+04 2.63207053e+04 | 2.50201593e+04 -5.40558261e+04 2.63207053e+04 7 -2.63384935e+04 2.56356302e+04 1.70108064e+04 | -2.63384935e+04 2.56356302e+04 1.70108064e+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)) = 48848.78275247973 2^p V(r_1,...,r_N) = 48848.78275247962 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.22653151e+04 -2.17037560e+04 -8.99145766e+03 | -1.22653151e+04 -2.17037560e+04 -8.99145766e+03 1 8.76697808e+03 3.69833338e+03 1.36202360e+02 | 8.76697808e+03 3.69833338e+03 1.36202360e+02 2 1.74744372e+04 -1.14393575e+04 2.67269596e+03 | 1.74744372e+04 -1.14393575e+04 2.67269596e+03 3 -1.39761002e+04 2.94447801e+04 6.18255934e+03 | -1.39761002e+04 2.94447801e+04 6.18255934e+03 4 -1.22653151e+04 -2.17037560e+04 -8.99145766e+03 | -1.22653151e+04 -2.17037560e+04 -8.99145766e+03 5 8.76697808e+03 3.69833338e+03 1.36202360e+02 | 8.76697808e+03 3.69833338e+03 1.36202360e+02 6 1.74744372e+04 -1.14393575e+04 2.67269596e+03 | 1.74744372e+04 -1.14393575e+04 2.67269596e+03 7 -1.39761002e+04 2.94447801e+04 6.18255934e+03 | -1.39761002e+04 2.94447801e+04 6.18255934e+03 8 -1.22653151e+04 -2.17037560e+04 -8.99145766e+03 | -1.22653151e+04 -2.17037560e+04 -8.99145766e+03 9 8.76697808e+03 3.69833338e+03 1.36202360e+02 | 8.76697808e+03 3.69833338e+03 1.36202360e+02 10 1.74744372e+04 -1.14393575e+04 2.67269596e+03 | 1.74744372e+04 -1.14393575e+04 2.67269596e+03 11 -1.39761002e+04 2.94447801e+04 6.18255934e+03 | -1.39761002e+04 2.94447801e+04 6.18255934e+03 12 -1.22653151e+04 -2.17037560e+04 -8.99145766e+03 | -1.22653151e+04 -2.17037560e+04 -8.99145766e+03 13 8.76697808e+03 3.69833338e+03 1.36202360e+02 | 8.76697808e+03 3.69833338e+03 1.36202360e+02 14 1.74744372e+04 -1.14393575e+04 2.67269596e+03 | 1.74744372e+04 -1.14393575e+04 2.67269596e+03 15 -1.39761002e+04 2.94447801e+04 6.18255934e+03 | -1.39761002e+04 2.94447801e+04 6.18255934e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 8297.60553505686 2^p V(r_1,...,r_N) = 8297.605535056862 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.93331225e+03 -5.44962265e+03 -4.43957122e+03 | -8.93331225e+03 -5.44962265e+03 -4.43957122e+03 1 9.65605166e+03 6.51261703e+03 -2.53176654e+03 | 9.65605166e+03 6.51261703e+03 -2.53176654e+03 2 4.64050659e+03 1.91411321e+03 2.86726774e+03 | 4.64050659e+03 1.91411321e+03 2.86726774e+03 3 -5.36324599e+03 -2.97710759e+03 4.10407003e+03 | -5.36324599e+03 -2.97710759e+03 4.10407003e+03 4 -8.93331225e+03 -5.44962265e+03 -4.43957122e+03 | -8.93331225e+03 -5.44962265e+03 -4.43957122e+03 5 9.65605166e+03 6.51261703e+03 -2.53176654e+03 | 9.65605166e+03 6.51261703e+03 -2.53176654e+03 6 4.64050659e+03 1.91411321e+03 2.86726774e+03 | 4.64050659e+03 1.91411321e+03 2.86726774e+03 7 -5.36324599e+03 -2.97710759e+03 4.10407003e+03 | -5.36324599e+03 -2.97710759e+03 4.10407003e+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)) = 38927.90563229001 2^p V(r_1,...,r_N) = 38927.90563229002 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.04545881e+04 -5.20359390e+04 -9.90394582e+03 | -5.04545881e+04 -5.20359390e+04 -9.90394582e+03 1 6.98362656e+04 5.51746072e+04 -3.42940383e+04 | 6.98362656e+04 5.51746072e+04 -3.42940383e+04 2 1.02413005e+04 -1.82116604e+04 1.78086209e+04 | 1.02413005e+04 -1.82116604e+04 1.78086209e+04 3 -2.96229780e+04 1.50729923e+04 2.63893632e+04 | -2.96229780e+04 1.50729923e+04 2.63893632e+04 4 -5.04545881e+04 -5.20359390e+04 -9.90394582e+03 | -5.04545881e+04 -5.20359390e+04 -9.90394582e+03 5 6.98362656e+04 5.51746072e+04 -3.42940383e+04 | 6.98362656e+04 5.51746072e+04 -3.42940383e+04 6 1.02413005e+04 -1.82116604e+04 1.78086209e+04 | 1.02413005e+04 -1.82116604e+04 1.78086209e+04 7 -2.96229780e+04 1.50729923e+04 2.63893632e+04 | -2.96229780e+04 1.50729923e+04 2.63893632e+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)) = 1950.6574649478207 2^p V(r_1,...,r_N) = 1950.6574649478812 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.18989387e+03 1.20430059e+03 1.42631739e+02 | -1.18989387e+03 1.20430059e+03 1.42631739e+02 1 1.16527627e+03 -1.15812466e+03 8.89676263e+01 | 1.16527627e+03 -1.15812466e+03 8.89676263e+01 2 3.18158384e+02 1.34729436e+02 -2.16906939e+02 | 3.18158384e+02 1.34729436e+02 -2.16906939e+02 3 -2.93540790e+02 -1.80905371e+02 -1.46924260e+01 | -2.93540790e+02 -1.80905371e+02 -1.46924260e+01 4 -1.18989387e+03 1.20430059e+03 1.42631739e+02 | -1.18989387e+03 1.20430059e+03 1.42631739e+02 5 1.16527627e+03 -1.15812466e+03 8.89676263e+01 | 1.16527627e+03 -1.15812466e+03 8.89676263e+01 6 3.18158384e+02 1.34729436e+02 -2.16906939e+02 | 3.18158384e+02 1.34729436e+02 -2.16906939e+02 7 -2.93540790e+02 -1.80905371e+02 -1.46924260e+01 | -2.93540790e+02 -1.80905371e+02 -1.46924260e+01 8 -1.18989387e+03 1.20430059e+03 1.42631739e+02 | -1.18989387e+03 1.20430059e+03 1.42631739e+02 9 1.16527627e+03 -1.15812466e+03 8.89676263e+01 | 1.16527627e+03 -1.15812466e+03 8.89676263e+01 10 3.18158384e+02 1.34729436e+02 -2.16906939e+02 | 3.18158384e+02 1.34729436e+02 -2.16906939e+02 11 -2.93540790e+02 -1.80905371e+02 -1.46924260e+01 | -2.93540790e+02 -1.80905371e+02 -1.46924260e+01 12 -1.18989387e+03 1.20430059e+03 1.42631739e+02 | -1.18989387e+03 1.20430059e+03 1.42631739e+02 13 1.16527627e+03 -1.15812466e+03 8.89676263e+01 | 1.16527627e+03 -1.15812466e+03 8.89676263e+01 14 3.18158384e+02 1.34729436e+02 -2.16906939e+02 | 3.18158384e+02 1.34729436e+02 -2.16906939e+02 15 -2.93540790e+02 -1.80905371e+02 -1.46924260e+01 | -2.93540790e+02 -1.80905371e+02 -1.46924260e+01 16 -1.18989387e+03 1.20430059e+03 1.42631739e+02 | -1.18989387e+03 1.20430059e+03 1.42631739e+02 17 1.16527627e+03 -1.15812466e+03 8.89676263e+01 | 1.16527627e+03 -1.15812466e+03 8.89676263e+01 18 3.18158384e+02 1.34729436e+02 -2.16906939e+02 | 3.18158384e+02 1.34729436e+02 -2.16906939e+02 19 -2.93540790e+02 -1.80905371e+02 -1.46924260e+01 | -2.93540790e+02 -1.80905371e+02 -1.46924260e+01 20 -1.18989387e+03 1.20430059e+03 1.42631739e+02 | -1.18989387e+03 1.20430059e+03 1.42631739e+02 21 1.16527627e+03 -1.15812466e+03 8.89676263e+01 | 1.16527627e+03 -1.15812466e+03 8.89676263e+01 22 3.18158384e+02 1.34729436e+02 -2.16906939e+02 | 3.18158384e+02 1.34729436e+02 -2.16906939e+02 23 -2.93540790e+02 -1.80905371e+02 -1.46924260e+01 | -2.93540790e+02 -1.80905371e+02 -1.46924260e+01 24 -1.18989387e+03 1.20430059e+03 1.42631739e+02 | -1.18989387e+03 1.20430059e+03 1.42631739e+02 25 1.16527627e+03 -1.15812466e+03 8.89676263e+01 | 1.16527627e+03 -1.15812466e+03 8.89676263e+01 26 3.18158384e+02 1.34729436e+02 -2.16906939e+02 | 3.18158384e+02 1.34729436e+02 -2.16906939e+02 27 -2.93540790e+02 -1.80905371e+02 -1.46924260e+01 | -2.93540790e+02 -1.80905371e+02 -1.46924260e+01 28 -1.18989387e+03 1.20430059e+03 1.42631739e+02 | -1.18989387e+03 1.20430059e+03 1.42631739e+02 29 1.16527627e+03 -1.15812466e+03 8.89676263e+01 | 1.16527627e+03 -1.15812466e+03 8.89676263e+01 30 3.18158384e+02 1.34729436e+02 -2.16906939e+02 | 3.18158384e+02 1.34729436e+02 -2.16906939e+02 31 -2.93540790e+02 -1.80905371e+02 -1.46924260e+01 | -2.93540790e+02 -1.80905371e+02 -1.46924260e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 583.876314275204 2^p V(r_1,...,r_N) = 583.8763142752022 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.20260068e+02 -4.08073832e+02 -2.72508199e+02 | -1.20260068e+02 -4.08073832e+02 -2.72508199e+02 1 6.33237096e+01 2.95429969e+02 -1.64666330e+02 | 6.33237096e+01 2.95429969e+02 -1.64666330e+02 2 -3.98037936e+02 -4.55129363e+02 1.57047850e+02 | -3.98037936e+02 -4.55129363e+02 1.57047850e+02 3 4.54974295e+02 5.67773226e+02 2.80126679e+02 | 4.54974295e+02 5.67773226e+02 2.80126679e+02 4 -1.20260068e+02 -4.08073832e+02 -2.72508199e+02 | -1.20260068e+02 -4.08073832e+02 -2.72508199e+02 5 6.33237096e+01 2.95429969e+02 -1.64666330e+02 | 6.33237096e+01 2.95429969e+02 -1.64666330e+02 6 -3.98037936e+02 -4.55129363e+02 1.57047850e+02 | -3.98037936e+02 -4.55129363e+02 1.57047850e+02 7 4.54974295e+02 5.67773226e+02 2.80126679e+02 | 4.54974295e+02 5.67773226e+02 2.80126679e+02 8 -1.20260068e+02 -4.08073832e+02 -2.72508199e+02 | -1.20260068e+02 -4.08073832e+02 -2.72508199e+02 9 6.33237096e+01 2.95429969e+02 -1.64666330e+02 | 6.33237096e+01 2.95429969e+02 -1.64666330e+02 10 -3.98037936e+02 -4.55129363e+02 1.57047850e+02 | -3.98037936e+02 -4.55129363e+02 1.57047850e+02 11 4.54974295e+02 5.67773226e+02 2.80126679e+02 | 4.54974295e+02 5.67773226e+02 2.80126679e+02 12 -1.20260068e+02 -4.08073832e+02 -2.72508199e+02 | -1.20260068e+02 -4.08073832e+02 -2.72508199e+02 13 6.33237096e+01 2.95429969e+02 -1.64666330e+02 | 6.33237096e+01 2.95429969e+02 -1.64666330e+02 14 -3.98037936e+02 -4.55129363e+02 1.57047850e+02 | -3.98037936e+02 -4.55129363e+02 1.57047850e+02 15 4.54974295e+02 5.67773226e+02 2.80126679e+02 | 4.54974295e+02 5.67773226e+02 2.80126679e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2059.5322388113486 2^p V(r_1,...,r_N) = 2059.532238811363 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.25252008e+03 -9.32782572e+02 -1.35132176e+03 | -2.25252008e+03 -9.32782572e+02 -1.35132176e+03 1 1.33405704e+03 1.13455096e+03 1.58234550e+02 | 1.33405704e+03 1.13455096e+03 1.58234550e+02 2 1.44874803e+03 -5.06718099e+02 1.50168170e+03 | 1.44874803e+03 -5.06718099e+02 1.50168170e+03 3 -5.30284992e+02 3.04949713e+02 -3.08594495e+02 | -5.30284992e+02 3.04949713e+02 -3.08594495e+02 4 -2.25252008e+03 -9.32782572e+02 -1.35132176e+03 | -2.25252008e+03 -9.32782572e+02 -1.35132176e+03 5 1.33405704e+03 1.13455096e+03 1.58234550e+02 | 1.33405704e+03 1.13455096e+03 1.58234550e+02 6 1.44874803e+03 -5.06718099e+02 1.50168170e+03 | 1.44874803e+03 -5.06718099e+02 1.50168170e+03 7 -5.30284992e+02 3.04949713e+02 -3.08594495e+02 | -5.30284992e+02 3.04949713e+02 -3.08594495e+02 8 -2.25252008e+03 -9.32782572e+02 -1.35132176e+03 | -2.25252008e+03 -9.32782572e+02 -1.35132176e+03 9 1.33405704e+03 1.13455096e+03 1.58234550e+02 | 1.33405704e+03 1.13455096e+03 1.58234550e+02 10 1.44874803e+03 -5.06718099e+02 1.50168170e+03 | 1.44874803e+03 -5.06718099e+02 1.50168170e+03 11 -5.30284992e+02 3.04949713e+02 -3.08594495e+02 | -5.30284992e+02 3.04949713e+02 -3.08594495e+02 12 -2.25252008e+03 -9.32782572e+02 -1.35132176e+03 | -2.25252008e+03 -9.32782572e+02 -1.35132176e+03 13 1.33405704e+03 1.13455096e+03 1.58234550e+02 | 1.33405704e+03 1.13455096e+03 1.58234550e+02 14 1.44874803e+03 -5.06718099e+02 1.50168170e+03 | 1.44874803e+03 -5.06718099e+02 1.50168170e+03 15 -5.30284992e+02 3.04949713e+02 -3.08594495e+02 | -5.30284992e+02 3.04949713e+02 -3.08594495e+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)) = 3702.4769342607347 2^p V(r_1,...,r_N) = 3702.4769342607337 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.55172306e+03 -5.00665959e+03 -6.31896748e+03 | -2.55172306e+03 -5.00665959e+03 -6.31896748e+03 1 1.19963763e+03 2.14121067e+03 -2.16319524e+03 | 1.19963763e+03 2.14121067e+03 -2.16319524e+03 2 4.07958433e+03 -3.21839873e+03 2.29057131e+03 | 4.07958433e+03 -3.21839873e+03 2.29057131e+03 3 -2.72749890e+03 6.08384764e+03 6.19159141e+03 | -2.72749890e+03 6.08384764e+03 6.19159141e+03 4 -2.55172306e+03 -5.00665959e+03 -6.31896748e+03 | -2.55172306e+03 -5.00665959e+03 -6.31896748e+03 5 1.19963763e+03 2.14121067e+03 -2.16319524e+03 | 1.19963763e+03 2.14121067e+03 -2.16319524e+03 6 4.07958433e+03 -3.21839873e+03 2.29057131e+03 | 4.07958433e+03 -3.21839873e+03 2.29057131e+03 7 -2.72749890e+03 6.08384764e+03 6.19159141e+03 | -2.72749890e+03 6.08384764e+03 6.19159141e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 212.6023750721233 2^p V(r_1,...,r_N) = 212.6023750721236 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.03313762e+02 -4.51484260e+01 -2.23016248e+02 | -2.03313762e+02 -4.51484260e+01 -2.23016248e+02 1 8.02408714e+01 -8.19805768e+01 -1.23213735e+02 | 8.02408714e+01 -8.19805768e+01 -1.23213735e+02 2 2.60756960e+02 1.06237080e+02 2.37921256e+02 | 2.60756960e+02 1.06237080e+02 2.37921256e+02 3 -1.37684069e+02 2.08919223e+01 1.08308728e+02 | -1.37684069e+02 2.08919223e+01 1.08308728e+02 4 -2.03313762e+02 -4.51484260e+01 -2.23016248e+02 | -2.03313762e+02 -4.51484260e+01 -2.23016248e+02 5 8.02408714e+01 -8.19805768e+01 -1.23213735e+02 | 8.02408714e+01 -8.19805768e+01 -1.23213735e+02 6 2.60756960e+02 1.06237080e+02 2.37921256e+02 | 2.60756960e+02 1.06237080e+02 2.37921256e+02 7 -1.37684069e+02 2.08919223e+01 1.08308728e+02 | -1.37684069e+02 2.08919223e+01 1.08308728e+02 8 -2.03313762e+02 -4.51484260e+01 -2.23016248e+02 | -2.03313762e+02 -4.51484260e+01 -2.23016248e+02 9 8.02408714e+01 -8.19805768e+01 -1.23213735e+02 | 8.02408714e+01 -8.19805768e+01 -1.23213735e+02 10 2.60756960e+02 1.06237080e+02 2.37921256e+02 | 2.60756960e+02 1.06237080e+02 2.37921256e+02 11 -1.37684069e+02 2.08919223e+01 1.08308728e+02 | -1.37684069e+02 2.08919223e+01 1.08308728e+02 12 -2.03313762e+02 -4.51484260e+01 -2.23016248e+02 | -2.03313762e+02 -4.51484260e+01 -2.23016248e+02 13 8.02408714e+01 -8.19805768e+01 -1.23213735e+02 | 8.02408714e+01 -8.19805768e+01 -1.23213735e+02 14 2.60756960e+02 1.06237080e+02 2.37921256e+02 | 2.60756960e+02 1.06237080e+02 2.37921256e+02 15 -1.37684069e+02 2.08919223e+01 1.08308728e+02 | -1.37684069e+02 2.08919223e+01 1.08308728e+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)) = 666.1287839173507 2^p V(r_1,...,r_N) = 666.1287839173508 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.78370183e+02 -4.64410531e+02 -3.71654741e+02 | -4.78370183e+02 -4.64410531e+02 -3.71654741e+02 1 1.31000147e+02 1.53541649e+03 -1.41899792e+03 | 1.31000147e+02 1.53541649e+03 -1.41899792e+03 2 4.09454770e+02 -1.32351847e+03 1.49949028e+03 | 4.09454770e+02 -1.32351847e+03 1.49949028e+03 3 -6.20847338e+01 2.52512517e+02 2.91162383e+02 | -6.20847338e+01 2.52512517e+02 2.91162383e+02 4 -4.78370183e+02 -4.64410531e+02 -3.71654741e+02 | -4.78370183e+02 -4.64410531e+02 -3.71654741e+02 5 1.31000147e+02 1.53541649e+03 -1.41899792e+03 | 1.31000147e+02 1.53541649e+03 -1.41899792e+03 6 4.09454770e+02 -1.32351847e+03 1.49949028e+03 | 4.09454770e+02 -1.32351847e+03 1.49949028e+03 7 -6.20847338e+01 2.52512517e+02 2.91162383e+02 | -6.20847338e+01 2.52512517e+02 2.91162383e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1242.0783859987 2^p V(r_1,...,r_N) = 1242.0783859987 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.57568011e+03 -1.47208324e+03 -4.62259751e+02 | -1.57568011e+03 -1.47208324e+03 -4.62259751e+02 1 1.14551349e+03 2.15220191e+03 -8.91008779e+02 | 1.14551349e+03 2.15220191e+03 -8.91008779e+02 2 1.32273483e+03 -1.37981391e+03 1.27825762e+03 | 1.32273483e+03 -1.37981391e+03 1.27825762e+03 3 -8.92568215e+02 6.99695239e+02 7.50109135e+01 | -8.92568215e+02 6.99695239e+02 7.50109135e+01 4 -1.57568011e+03 -1.47208324e+03 -4.62259751e+02 | -1.57568011e+03 -1.47208324e+03 -4.62259751e+02 5 1.14551349e+03 2.15220191e+03 -8.91008779e+02 | 1.14551349e+03 2.15220191e+03 -8.91008779e+02 6 1.32273483e+03 -1.37981391e+03 1.27825762e+03 | 1.32273483e+03 -1.37981391e+03 1.27825762e+03 7 -8.92568215e+02 6.99695239e+02 7.50109135e+01 | -8.92568215e+02 6.99695239e+02 7.50109135e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -404.18131863841154 2^p V(r_1,...,r_N) = -404.18131863840966 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.92586585e+00 4.20576616e+00 -1.27810997e+00 | 7.92586585e+00 4.20576616e+00 -1.27810997e+00 1 -8.62357158e+00 6.75360501e-01 -2.10880471e+00 | -8.62357158e+00 6.75360501e-01 -2.10880471e+00 2 -3.85768618e+00 -7.22245168e+00 -1.14931170e+00 | -3.85768618e+00 -7.22245168e+00 -1.14931170e+00 3 4.55539191e+00 2.34132501e+00 4.53622638e+00 | 4.55539191e+00 2.34132501e+00 4.53622638e+00 4 7.92586585e+00 4.20576616e+00 -1.27810997e+00 | 7.92586585e+00 4.20576616e+00 -1.27810997e+00 5 -8.62357158e+00 6.75360501e-01 -2.10880471e+00 | -8.62357158e+00 6.75360501e-01 -2.10880471e+00 6 -3.85768618e+00 -7.22245168e+00 -1.14931170e+00 | -3.85768618e+00 -7.22245168e+00 -1.14931170e+00 7 4.55539191e+00 2.34132501e+00 4.53622638e+00 | 4.55539191e+00 2.34132501e+00 4.53622638e+00 8 7.92586585e+00 4.20576616e+00 -1.27810997e+00 | 7.92586585e+00 4.20576616e+00 -1.27810997e+00 9 -8.62357158e+00 6.75360501e-01 -2.10880471e+00 | -8.62357158e+00 6.75360501e-01 -2.10880471e+00 10 -3.85768618e+00 -7.22245168e+00 -1.14931170e+00 | -3.85768618e+00 -7.22245168e+00 -1.14931170e+00 11 4.55539191e+00 2.34132501e+00 4.53622638e+00 | 4.55539191e+00 2.34132501e+00 4.53622638e+00 12 7.92586585e+00 4.20576616e+00 -1.27810997e+00 | 7.92586585e+00 4.20576616e+00 -1.27810997e+00 13 -8.62357158e+00 6.75360501e-01 -2.10880471e+00 | -8.62357158e+00 6.75360501e-01 -2.10880471e+00 14 -3.85768618e+00 -7.22245168e+00 -1.14931170e+00 | -3.85768618e+00 -7.22245168e+00 -1.14931170e+00 15 4.55539191e+00 2.34132501e+00 4.53622638e+00 | 4.55539191e+00 2.34132501e+00 4.53622638e+00 16 7.92586585e+00 4.20576616e+00 -1.27810997e+00 | 7.92586585e+00 4.20576616e+00 -1.27810997e+00 17 -8.62357158e+00 6.75360501e-01 -2.10880471e+00 | -8.62357158e+00 6.75360501e-01 -2.10880471e+00 18 -3.85768618e+00 -7.22245168e+00 -1.14931170e+00 | -3.85768618e+00 -7.22245168e+00 -1.14931170e+00 19 4.55539191e+00 2.34132501e+00 4.53622638e+00 | 4.55539191e+00 2.34132501e+00 4.53622638e+00 20 7.92586585e+00 4.20576616e+00 -1.27810997e+00 | 7.92586585e+00 4.20576616e+00 -1.27810997e+00 21 -8.62357158e+00 6.75360501e-01 -2.10880471e+00 | -8.62357158e+00 6.75360501e-01 -2.10880471e+00 22 -3.85768618e+00 -7.22245168e+00 -1.14931170e+00 | -3.85768618e+00 -7.22245168e+00 -1.14931170e+00 23 4.55539191e+00 2.34132501e+00 4.53622638e+00 | 4.55539191e+00 2.34132501e+00 4.53622638e+00 24 7.92586585e+00 4.20576616e+00 -1.27810997e+00 | 7.92586585e+00 4.20576616e+00 -1.27810997e+00 25 -8.62357158e+00 6.75360501e-01 -2.10880471e+00 | -8.62357158e+00 6.75360501e-01 -2.10880471e+00 26 -3.85768618e+00 -7.22245168e+00 -1.14931170e+00 | -3.85768618e+00 -7.22245168e+00 -1.14931170e+00 27 4.55539191e+00 2.34132501e+00 4.53622638e+00 | 4.55539191e+00 2.34132501e+00 4.53622638e+00 28 7.92586585e+00 4.20576616e+00 -1.27810997e+00 | 7.92586585e+00 4.20576616e+00 -1.27810997e+00 29 -8.62357158e+00 6.75360501e-01 -2.10880471e+00 | -8.62357158e+00 6.75360501e-01 -2.10880471e+00 30 -3.85768618e+00 -7.22245168e+00 -1.14931170e+00 | -3.85768618e+00 -7.22245168e+00 -1.14931170e+00 31 4.55539191e+00 2.34132501e+00 4.53622638e+00 | 4.55539191e+00 2.34132501e+00 4.53622638e+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)) = -129.88465779890632 2^p V(r_1,...,r_N) = -129.8846577989067 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.56781669e+00 8.91327256e+00 1.46505621e+01 | 2.56781669e+00 8.91327256e+00 1.46505621e+01 1 -2.60326352e+00 -6.86353782e+00 1.38711075e+01 | -2.60326352e+00 -6.86353782e+00 1.38711075e+01 2 -6.31574216e+00 2.73123188e+00 -1.30909512e+01 | -6.31574216e+00 2.73123188e+00 -1.30909512e+01 3 6.35118899e+00 -4.78096662e+00 -1.54307183e+01 | 6.35118899e+00 -4.78096662e+00 -1.54307183e+01 4 2.56781669e+00 8.91327256e+00 1.46505621e+01 | 2.56781669e+00 8.91327256e+00 1.46505621e+01 5 -2.60326352e+00 -6.86353782e+00 1.38711075e+01 | -2.60326352e+00 -6.86353782e+00 1.38711075e+01 6 -6.31574216e+00 2.73123188e+00 -1.30909512e+01 | -6.31574216e+00 2.73123188e+00 -1.30909512e+01 7 6.35118899e+00 -4.78096662e+00 -1.54307183e+01 | 6.35118899e+00 -4.78096662e+00 -1.54307183e+01 8 2.56781669e+00 8.91327256e+00 1.46505621e+01 | 2.56781669e+00 8.91327256e+00 1.46505621e+01 9 -2.60326352e+00 -6.86353782e+00 1.38711075e+01 | -2.60326352e+00 -6.86353782e+00 1.38711075e+01 10 -6.31574216e+00 2.73123188e+00 -1.30909512e+01 | -6.31574216e+00 2.73123188e+00 -1.30909512e+01 11 6.35118899e+00 -4.78096662e+00 -1.54307183e+01 | 6.35118899e+00 -4.78096662e+00 -1.54307183e+01 12 2.56781669e+00 8.91327256e+00 1.46505621e+01 | 2.56781669e+00 8.91327256e+00 1.46505621e+01 13 -2.60326352e+00 -6.86353782e+00 1.38711075e+01 | -2.60326352e+00 -6.86353782e+00 1.38711075e+01 14 -6.31574216e+00 2.73123188e+00 -1.30909512e+01 | -6.31574216e+00 2.73123188e+00 -1.30909512e+01 15 6.35118899e+00 -4.78096662e+00 -1.54307183e+01 | 6.35118899e+00 -4.78096662e+00 -1.54307183e+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)) = -164.53504246049224 2^p V(r_1,...,r_N) = -164.535042460492 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.95533136e-02 1.98741346e+01 9.03528824e+00 | 8.95533136e-02 1.98741346e+01 9.03528824e+00 1 -1.15137996e+00 5.18068246e+01 -5.78406489e+01 | -1.15137996e+00 5.18068246e+01 -5.78406489e+01 2 8.20097744e+00 -5.06613141e+01 5.69989227e+01 | 8.20097744e+00 -5.06613141e+01 5.69989227e+01 3 -7.13915079e+00 -2.10196451e+01 -8.19356206e+00 | -7.13915079e+00 -2.10196451e+01 -8.19356206e+00 4 8.95533136e-02 1.98741346e+01 9.03528824e+00 | 8.95533136e-02 1.98741346e+01 9.03528824e+00 5 -1.15137996e+00 5.18068246e+01 -5.78406489e+01 | -1.15137996e+00 5.18068246e+01 -5.78406489e+01 6 8.20097744e+00 -5.06613141e+01 5.69989227e+01 | 8.20097744e+00 -5.06613141e+01 5.69989227e+01 7 -7.13915079e+00 -2.10196451e+01 -8.19356206e+00 | -7.13915079e+00 -2.10196451e+01 -8.19356206e+00 8 8.95533136e-02 1.98741346e+01 9.03528824e+00 | 8.95533136e-02 1.98741346e+01 9.03528824e+00 9 -1.15137996e+00 5.18068246e+01 -5.78406489e+01 | -1.15137996e+00 5.18068246e+01 -5.78406489e+01 10 8.20097744e+00 -5.06613141e+01 5.69989227e+01 | 8.20097744e+00 -5.06613141e+01 5.69989227e+01 11 -7.13915079e+00 -2.10196451e+01 -8.19356206e+00 | -7.13915079e+00 -2.10196451e+01 -8.19356206e+00 12 8.95533136e-02 1.98741346e+01 9.03528824e+00 | 8.95533136e-02 1.98741346e+01 9.03528824e+00 13 -1.15137996e+00 5.18068246e+01 -5.78406489e+01 | -1.15137996e+00 5.18068246e+01 -5.78406489e+01 14 8.20097744e+00 -5.06613141e+01 5.69989227e+01 | 8.20097744e+00 -5.06613141e+01 5.69989227e+01 15 -7.13915079e+00 -2.10196451e+01 -8.19356206e+00 | -7.13915079e+00 -2.10196451e+01 -8.19356206e+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)) = -52.1331819786696 2^p V(r_1,...,r_N) = -52.133181978669604 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.49448177e+00 1.39242793e+01 1.11464508e+01 | 4.49448177e+00 1.39242793e+01 1.11464508e+01 1 -7.31130734e+00 -1.18612705e+01 1.57683865e+01 | -7.31130734e+00 -1.18612705e+01 1.57683865e+01 2 -6.76596134e+00 1.35270056e+01 -1.39272592e+01 | -6.76596134e+00 1.35270056e+01 -1.39272592e+01 3 9.58278692e+00 -1.55900144e+01 -1.29875781e+01 | 9.58278692e+00 -1.55900144e+01 -1.29875781e+01 4 4.49448177e+00 1.39242793e+01 1.11464508e+01 | 4.49448177e+00 1.39242793e+01 1.11464508e+01 5 -7.31130734e+00 -1.18612705e+01 1.57683865e+01 | -7.31130734e+00 -1.18612705e+01 1.57683865e+01 6 -6.76596134e+00 1.35270056e+01 -1.39272592e+01 | -6.76596134e+00 1.35270056e+01 -1.39272592e+01 7 9.58278692e+00 -1.55900144e+01 -1.29875781e+01 | 9.58278692e+00 -1.55900144e+01 -1.29875781e+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)) = -144.5536403902716 2^p V(r_1,...,r_N) = -144.55364039027157 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.45706204e+01 3.58666161e+00 5.70350522e+00 | 1.45706204e+01 3.58666161e+00 5.70350522e+00 1 -1.56072363e+01 -4.92069742e+00 2.31968190e-01 | -1.56072363e+01 -4.92069742e+00 2.31968190e-01 2 -1.53702861e+01 7.19746515e+00 1.01415405e+00 | -1.53702861e+01 7.19746515e+00 1.01415405e+00 3 1.64069021e+01 -5.86342935e+00 -6.94962746e+00 | 1.64069021e+01 -5.86342935e+00 -6.94962746e+00 4 1.45706204e+01 3.58666161e+00 5.70350522e+00 | 1.45706204e+01 3.58666161e+00 5.70350522e+00 5 -1.56072363e+01 -4.92069742e+00 2.31968190e-01 | -1.56072363e+01 -4.92069742e+00 2.31968190e-01 6 -1.53702861e+01 7.19746515e+00 1.01415405e+00 | -1.53702861e+01 7.19746515e+00 1.01415405e+00 7 1.64069021e+01 -5.86342935e+00 -6.94962746e+00 | 1.64069021e+01 -5.86342935e+00 -6.94962746e+00 8 1.45706204e+01 3.58666161e+00 5.70350522e+00 | 1.45706204e+01 3.58666161e+00 5.70350522e+00 9 -1.56072363e+01 -4.92069742e+00 2.31968190e-01 | -1.56072363e+01 -4.92069742e+00 2.31968190e-01 10 -1.53702861e+01 7.19746515e+00 1.01415405e+00 | -1.53702861e+01 7.19746515e+00 1.01415405e+00 11 1.64069021e+01 -5.86342935e+00 -6.94962746e+00 | 1.64069021e+01 -5.86342935e+00 -6.94962746e+00 12 1.45706204e+01 3.58666161e+00 5.70350522e+00 | 1.45706204e+01 3.58666161e+00 5.70350522e+00 13 -1.56072363e+01 -4.92069742e+00 2.31968190e-01 | -1.56072363e+01 -4.92069742e+00 2.31968190e-01 14 -1.53702861e+01 7.19746515e+00 1.01415405e+00 | -1.53702861e+01 7.19746515e+00 1.01415405e+00 15 1.64069021e+01 -5.86342935e+00 -6.94962746e+00 | 1.64069021e+01 -5.86342935e+00 -6.94962746e+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)) = -33.323761291491046 2^p V(r_1,...,r_N) = -33.32376129149105 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.56699597e+00 3.08518412e+00 8.48470656e+00 | 9.56699597e+00 3.08518412e+00 8.48470656e+00 1 -8.13206644e+00 -4.59112884e+00 9.31282460e+00 | -8.13206644e+00 -4.59112884e+00 9.31282460e+00 2 -9.29456656e+00 3.41541016e+00 -9.34856464e+00 | -9.29456656e+00 3.41541016e+00 -9.34856464e+00 3 7.85963703e+00 -1.90946544e+00 -8.44896652e+00 | 7.85963703e+00 -1.90946544e+00 -8.44896652e+00 4 9.56699597e+00 3.08518412e+00 8.48470656e+00 | 9.56699597e+00 3.08518412e+00 8.48470656e+00 5 -8.13206644e+00 -4.59112884e+00 9.31282460e+00 | -8.13206644e+00 -4.59112884e+00 9.31282460e+00 6 -9.29456656e+00 3.41541016e+00 -9.34856464e+00 | -9.29456656e+00 3.41541016e+00 -9.34856464e+00 7 7.85963703e+00 -1.90946544e+00 -8.44896652e+00 | 7.85963703e+00 -1.90946544e+00 -8.44896652e+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)) = -39.591535241198635 2^p V(r_1,...,r_N) = -39.591535241198635 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.67996009e+00 9.93583918e+00 -2.22238712e+00 | 8.67996009e+00 9.93583918e+00 -2.22238712e+00 1 -9.19601296e+00 -1.18469922e+01 4.02120055e+00 | -9.19601296e+00 -1.18469922e+01 4.02120055e+00 2 -7.89591206e+00 1.32400587e+01 -3.87295584e+00 | -7.89591206e+00 1.32400587e+01 -3.87295584e+00 3 8.41196493e+00 -1.13289057e+01 2.07414241e+00 | 8.41196493e+00 -1.13289057e+01 2.07414241e+00 4 8.67996009e+00 9.93583918e+00 -2.22238712e+00 | 8.67996009e+00 9.93583918e+00 -2.22238712e+00 5 -9.19601296e+00 -1.18469922e+01 4.02120055e+00 | -9.19601296e+00 -1.18469922e+01 4.02120055e+00 6 -7.89591206e+00 1.32400587e+01 -3.87295584e+00 | -7.89591206e+00 1.32400587e+01 -3.87295584e+00 7 8.41196493e+00 -1.13289057e+01 2.07414241e+00 | 8.41196493e+00 -1.13289057e+01 2.07414241e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 16755.424342852788 2^p V(r_1,...,r_N) = 16755.4243428527 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.34089219e+03 1.06824906e+03 -1.98290557e+03 | -2.34089219e+03 1.06824906e+03 -1.98290557e+03 1 2.70705217e+03 -1.05315213e+03 1.01602817e+03 | 2.70705217e+03 -1.05315213e+03 1.01602817e+03 2 2.18172909e+03 5.61342396e+02 2.39614837e+03 | 2.18172909e+03 5.61342396e+02 2.39614837e+03 3 -2.54788907e+03 -5.76439330e+02 -1.42927097e+03 | -2.54788907e+03 -5.76439330e+02 -1.42927097e+03 4 -2.34089219e+03 1.06824906e+03 -1.98290557e+03 | -2.34089219e+03 1.06824906e+03 -1.98290557e+03 5 2.70705217e+03 -1.05315213e+03 1.01602817e+03 | 2.70705217e+03 -1.05315213e+03 1.01602817e+03 6 2.18172909e+03 5.61342396e+02 2.39614837e+03 | 2.18172909e+03 5.61342396e+02 2.39614837e+03 7 -2.54788907e+03 -5.76439330e+02 -1.42927097e+03 | -2.54788907e+03 -5.76439330e+02 -1.42927097e+03 8 -2.34089219e+03 1.06824906e+03 -1.98290557e+03 | -2.34089219e+03 1.06824906e+03 -1.98290557e+03 9 2.70705217e+03 -1.05315213e+03 1.01602817e+03 | 2.70705217e+03 -1.05315213e+03 1.01602817e+03 10 2.18172909e+03 5.61342396e+02 2.39614837e+03 | 2.18172909e+03 5.61342396e+02 2.39614837e+03 11 -2.54788907e+03 -5.76439330e+02 -1.42927097e+03 | -2.54788907e+03 -5.76439330e+02 -1.42927097e+03 12 -2.34089219e+03 1.06824906e+03 -1.98290557e+03 | -2.34089219e+03 1.06824906e+03 -1.98290557e+03 13 2.70705217e+03 -1.05315213e+03 1.01602817e+03 | 2.70705217e+03 -1.05315213e+03 1.01602817e+03 14 2.18172909e+03 5.61342396e+02 2.39614837e+03 | 2.18172909e+03 5.61342396e+02 2.39614837e+03 15 -2.54788907e+03 -5.76439330e+02 -1.42927097e+03 | -2.54788907e+03 -5.76439330e+02 -1.42927097e+03 16 -2.34089219e+03 1.06824906e+03 -1.98290557e+03 | -2.34089219e+03 1.06824906e+03 -1.98290557e+03 17 2.70705217e+03 -1.05315213e+03 1.01602817e+03 | 2.70705217e+03 -1.05315213e+03 1.01602817e+03 18 2.18172909e+03 5.61342396e+02 2.39614837e+03 | 2.18172909e+03 5.61342396e+02 2.39614837e+03 19 -2.54788907e+03 -5.76439330e+02 -1.42927097e+03 | -2.54788907e+03 -5.76439330e+02 -1.42927097e+03 20 -2.34089219e+03 1.06824906e+03 -1.98290557e+03 | -2.34089219e+03 1.06824906e+03 -1.98290557e+03 21 2.70705217e+03 -1.05315213e+03 1.01602817e+03 | 2.70705217e+03 -1.05315213e+03 1.01602817e+03 22 2.18172909e+03 5.61342396e+02 2.39614837e+03 | 2.18172909e+03 5.61342396e+02 2.39614837e+03 23 -2.54788907e+03 -5.76439330e+02 -1.42927097e+03 | -2.54788907e+03 -5.76439330e+02 -1.42927097e+03 24 -2.34089219e+03 1.06824906e+03 -1.98290557e+03 | -2.34089219e+03 1.06824906e+03 -1.98290557e+03 25 2.70705217e+03 -1.05315213e+03 1.01602817e+03 | 2.70705217e+03 -1.05315213e+03 1.01602817e+03 26 2.18172909e+03 5.61342396e+02 2.39614837e+03 | 2.18172909e+03 5.61342396e+02 2.39614837e+03 27 -2.54788907e+03 -5.76439330e+02 -1.42927097e+03 | -2.54788907e+03 -5.76439330e+02 -1.42927097e+03 28 -2.34089219e+03 1.06824906e+03 -1.98290557e+03 | -2.34089219e+03 1.06824906e+03 -1.98290557e+03 29 2.70705217e+03 -1.05315213e+03 1.01602817e+03 | 2.70705217e+03 -1.05315213e+03 1.01602817e+03 30 2.18172909e+03 5.61342396e+02 2.39614837e+03 | 2.18172909e+03 5.61342396e+02 2.39614837e+03 31 -2.54788907e+03 -5.76439330e+02 -1.42927097e+03 | -2.54788907e+03 -5.76439330e+02 -1.42927097e+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)) = 15505.08973349703 2^p V(r_1,...,r_N) = 15505.08973349712 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.81707428e+03 -4.11290612e+03 -3.25465540e+03 | -2.81707428e+03 -4.11290612e+03 -3.25465540e+03 1 1.13416326e+04 3.08895606e+03 -1.16862836e+04 | 1.13416326e+04 3.08895606e+03 -1.16862836e+04 2 2.57559994e+03 -2.34904569e+03 1.78243707e+03 | 2.57559994e+03 -2.34904569e+03 1.78243707e+03 3 -1.11001583e+04 3.37299575e+03 1.31585019e+04 | -1.11001583e+04 3.37299575e+03 1.31585019e+04 4 -2.81707428e+03 -4.11290612e+03 -3.25465540e+03 | -2.81707428e+03 -4.11290612e+03 -3.25465540e+03 5 1.13416326e+04 3.08895606e+03 -1.16862836e+04 | 1.13416326e+04 3.08895606e+03 -1.16862836e+04 6 2.57559994e+03 -2.34904569e+03 1.78243707e+03 | 2.57559994e+03 -2.34904569e+03 1.78243707e+03 7 -1.11001583e+04 3.37299575e+03 1.31585019e+04 | -1.11001583e+04 3.37299575e+03 1.31585019e+04 8 -2.81707428e+03 -4.11290612e+03 -3.25465540e+03 | -2.81707428e+03 -4.11290612e+03 -3.25465540e+03 9 1.13416326e+04 3.08895606e+03 -1.16862836e+04 | 1.13416326e+04 3.08895606e+03 -1.16862836e+04 10 2.57559994e+03 -2.34904569e+03 1.78243707e+03 | 2.57559994e+03 -2.34904569e+03 1.78243707e+03 11 -1.11001583e+04 3.37299575e+03 1.31585019e+04 | -1.11001583e+04 3.37299575e+03 1.31585019e+04 12 -2.81707428e+03 -4.11290612e+03 -3.25465540e+03 | -2.81707428e+03 -4.11290612e+03 -3.25465540e+03 13 1.13416326e+04 3.08895606e+03 -1.16862836e+04 | 1.13416326e+04 3.08895606e+03 -1.16862836e+04 14 2.57559994e+03 -2.34904569e+03 1.78243707e+03 | 2.57559994e+03 -2.34904569e+03 1.78243707e+03 15 -1.11001583e+04 3.37299575e+03 1.31585019e+04 | -1.11001583e+04 3.37299575e+03 1.31585019e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 12246.595000656438 2^p V(r_1,...,r_N) = 12246.595000656474 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.38115465e+03 -5.32979418e+03 -5.42429234e+03 | 1.38115465e+03 -5.32979418e+03 -5.42429234e+03 1 -1.12147644e+03 1.50154044e+03 8.87757020e+02 | -1.12147644e+03 1.50154044e+03 8.87757020e+02 2 -5.62196165e+03 -6.10396067e+03 5.30521391e+02 | -5.62196165e+03 -6.10396067e+03 5.30521391e+02 3 5.36228345e+03 9.93221441e+03 4.00601393e+03 | 5.36228345e+03 9.93221441e+03 4.00601393e+03 4 1.38115465e+03 -5.32979418e+03 -5.42429234e+03 | 1.38115465e+03 -5.32979418e+03 -5.42429234e+03 5 -1.12147644e+03 1.50154044e+03 8.87757020e+02 | -1.12147644e+03 1.50154044e+03 8.87757020e+02 6 -5.62196165e+03 -6.10396067e+03 5.30521391e+02 | -5.62196165e+03 -6.10396067e+03 5.30521391e+02 7 5.36228345e+03 9.93221441e+03 4.00601393e+03 | 5.36228345e+03 9.93221441e+03 4.00601393e+03 8 1.38115465e+03 -5.32979418e+03 -5.42429234e+03 | 1.38115465e+03 -5.32979418e+03 -5.42429234e+03 9 -1.12147644e+03 1.50154044e+03 8.87757020e+02 | -1.12147644e+03 1.50154044e+03 8.87757020e+02 10 -5.62196165e+03 -6.10396067e+03 5.30521391e+02 | -5.62196165e+03 -6.10396067e+03 5.30521391e+02 11 5.36228345e+03 9.93221441e+03 4.00601393e+03 | 5.36228345e+03 9.93221441e+03 4.00601393e+03 12 1.38115465e+03 -5.32979418e+03 -5.42429234e+03 | 1.38115465e+03 -5.32979418e+03 -5.42429234e+03 13 -1.12147644e+03 1.50154044e+03 8.87757020e+02 | -1.12147644e+03 1.50154044e+03 8.87757020e+02 14 -5.62196165e+03 -6.10396067e+03 5.30521391e+02 | -5.62196165e+03 -6.10396067e+03 5.30521391e+02 15 5.36228345e+03 9.93221441e+03 4.00601393e+03 | 5.36228345e+03 9.93221441e+03 4.00601393e+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)) = 4003.672936587175 2^p V(r_1,...,r_N) = 4003.6729365871715 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.15225565e+03 -3.66238767e+03 -1.82154162e+03 | 2.15225565e+03 -3.66238767e+03 -1.82154162e+03 1 -1.36583978e+03 4.52878287e+03 -2.46428513e+03 | -1.36583978e+03 4.52878287e+03 -2.46428513e+03 2 1.05059919e+03 -3.30333115e+03 2.11024992e+03 | 1.05059919e+03 -3.30333115e+03 2.11024992e+03 3 -1.83701506e+03 2.43693594e+03 2.17557682e+03 | -1.83701506e+03 2.43693594e+03 2.17557682e+03 4 2.15225565e+03 -3.66238767e+03 -1.82154162e+03 | 2.15225565e+03 -3.66238767e+03 -1.82154162e+03 5 -1.36583978e+03 4.52878287e+03 -2.46428513e+03 | -1.36583978e+03 4.52878287e+03 -2.46428513e+03 6 1.05059919e+03 -3.30333115e+03 2.11024992e+03 | 1.05059919e+03 -3.30333115e+03 2.11024992e+03 7 -1.83701506e+03 2.43693594e+03 2.17557682e+03 | -1.83701506e+03 2.43693594e+03 2.17557682e+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)) = 5517.525431550378 2^p V(r_1,...,r_N) = 5517.525431550367 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.13716052e+02 -2.55185098e+03 1.97835704e+03 | -8.13716052e+02 -2.55185098e+03 1.97835704e+03 1 8.59110838e+02 1.47668291e+03 -1.37634882e+03 | 8.59110838e+02 1.47668291e+03 -1.37634882e+03 2 8.57339819e+02 -1.23623639e+03 1.52470351e+03 | 8.57339819e+02 -1.23623639e+03 1.52470351e+03 3 -9.02734606e+02 2.31140446e+03 -2.12671174e+03 | -9.02734606e+02 2.31140446e+03 -2.12671174e+03 4 -8.13716052e+02 -2.55185098e+03 1.97835704e+03 | -8.13716052e+02 -2.55185098e+03 1.97835704e+03 5 8.59110838e+02 1.47668291e+03 -1.37634882e+03 | 8.59110838e+02 1.47668291e+03 -1.37634882e+03 6 8.57339819e+02 -1.23623639e+03 1.52470351e+03 | 8.57339819e+02 -1.23623639e+03 1.52470351e+03 7 -9.02734606e+02 2.31140446e+03 -2.12671174e+03 | -9.02734606e+02 2.31140446e+03 -2.12671174e+03 8 -8.13716052e+02 -2.55185098e+03 1.97835704e+03 | -8.13716052e+02 -2.55185098e+03 1.97835704e+03 9 8.59110838e+02 1.47668291e+03 -1.37634882e+03 | 8.59110838e+02 1.47668291e+03 -1.37634882e+03 10 8.57339819e+02 -1.23623639e+03 1.52470351e+03 | 8.57339819e+02 -1.23623639e+03 1.52470351e+03 11 -9.02734606e+02 2.31140446e+03 -2.12671174e+03 | -9.02734606e+02 2.31140446e+03 -2.12671174e+03 12 -8.13716052e+02 -2.55185098e+03 1.97835704e+03 | -8.13716052e+02 -2.55185098e+03 1.97835704e+03 13 8.59110838e+02 1.47668291e+03 -1.37634882e+03 | 8.59110838e+02 1.47668291e+03 -1.37634882e+03 14 8.57339819e+02 -1.23623639e+03 1.52470351e+03 | 8.57339819e+02 -1.23623639e+03 1.52470351e+03 15 -9.02734606e+02 2.31140446e+03 -2.12671174e+03 | -9.02734606e+02 2.31140446e+03 -2.12671174e+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)) = 1907.531161864517 2^p V(r_1,...,r_N) = 1907.5311618645178 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.29785116e+02 -2.02400609e+03 -2.21201589e+03 | -6.29785116e+02 -2.02400609e+03 -2.21201589e+03 1 4.92198541e+02 1.31271271e+03 -1.73715717e+03 | 4.92198541e+02 1.31271271e+03 -1.73715717e+03 2 6.94899712e+02 -1.23220398e+03 1.66236368e+03 | 6.94899712e+02 -1.23220398e+03 1.66236368e+03 3 -5.57313137e+02 1.94349736e+03 2.28680938e+03 | -5.57313137e+02 1.94349736e+03 2.28680938e+03 4 -6.29785116e+02 -2.02400609e+03 -2.21201589e+03 | -6.29785116e+02 -2.02400609e+03 -2.21201589e+03 5 4.92198541e+02 1.31271271e+03 -1.73715717e+03 | 4.92198541e+02 1.31271271e+03 -1.73715717e+03 6 6.94899712e+02 -1.23220398e+03 1.66236368e+03 | 6.94899712e+02 -1.23220398e+03 1.66236368e+03 7 -5.57313137e+02 1.94349736e+03 2.28680938e+03 | -5.57313137e+02 1.94349736e+03 2.28680938e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 11119.078334468953 2^p V(r_1,...,r_N) = 11119.078334468964 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.30272999e+04 -5.11848210e+03 -1.79716689e+04 | -2.30272999e+04 -5.11848210e+03 -1.79716689e+04 1 3.08051854e+03 6.11277625e+03 -5.38415987e+03 | 3.08051854e+03 6.11277625e+03 -5.38415987e+03 2 2.35744222e+04 -2.33944085e+03 2.05663746e+04 | 2.35744222e+04 -2.33944085e+03 2.05663746e+04 3 -3.62764091e+03 1.34514671e+03 2.78945424e+03 | -3.62764091e+03 1.34514671e+03 2.78945424e+03 4 -2.30272999e+04 -5.11848210e+03 -1.79716689e+04 | -2.30272999e+04 -5.11848210e+03 -1.79716689e+04 5 3.08051854e+03 6.11277625e+03 -5.38415987e+03 | 3.08051854e+03 6.11277625e+03 -5.38415987e+03 6 2.35744222e+04 -2.33944085e+03 2.05663746e+04 | 2.35744222e+04 -2.33944085e+03 2.05663746e+04 7 -3.62764091e+03 1.34514671e+03 2.78945424e+03 | -3.62764091e+03 1.34514671e+03 2.78945424e+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)) = 664.0778387840979 2^p V(r_1,...,r_N) = 664.0778387840995 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.00913043e+02 1.33545406e+02 6.47672940e+01 | -1.00913043e+02 1.33545406e+02 6.47672940e+01 1 4.96555156e+01 -2.06230721e+02 1.42165037e+02 | 4.96555156e+01 -2.06230721e+02 1.42165037e+02 2 -2.35380879e+01 9.56076851e+01 -1.26612953e+02 | -2.35380879e+01 9.56076851e+01 -1.26612953e+02 3 7.47956149e+01 -2.29223695e+01 -8.03193774e+01 | 7.47956149e+01 -2.29223695e+01 -8.03193774e+01 4 -1.00913043e+02 1.33545406e+02 6.47672940e+01 | -1.00913043e+02 1.33545406e+02 6.47672940e+01 5 4.96555156e+01 -2.06230721e+02 1.42165037e+02 | 4.96555156e+01 -2.06230721e+02 1.42165037e+02 6 -2.35380879e+01 9.56076851e+01 -1.26612953e+02 | -2.35380879e+01 9.56076851e+01 -1.26612953e+02 7 7.47956149e+01 -2.29223695e+01 -8.03193774e+01 | 7.47956149e+01 -2.29223695e+01 -8.03193774e+01 8 -1.00913043e+02 1.33545406e+02 6.47672940e+01 | -1.00913043e+02 1.33545406e+02 6.47672940e+01 9 4.96555156e+01 -2.06230721e+02 1.42165037e+02 | 4.96555156e+01 -2.06230721e+02 1.42165037e+02 10 -2.35380879e+01 9.56076851e+01 -1.26612953e+02 | -2.35380879e+01 9.56076851e+01 -1.26612953e+02 11 7.47956149e+01 -2.29223695e+01 -8.03193774e+01 | 7.47956149e+01 -2.29223695e+01 -8.03193774e+01 12 -1.00913043e+02 1.33545406e+02 6.47672940e+01 | -1.00913043e+02 1.33545406e+02 6.47672940e+01 13 4.96555156e+01 -2.06230721e+02 1.42165037e+02 | 4.96555156e+01 -2.06230721e+02 1.42165037e+02 14 -2.35380879e+01 9.56076851e+01 -1.26612953e+02 | -2.35380879e+01 9.56076851e+01 -1.26612953e+02 15 7.47956149e+01 -2.29223695e+01 -8.03193774e+01 | 7.47956149e+01 -2.29223695e+01 -8.03193774e+01 16 -1.00913043e+02 1.33545406e+02 6.47672940e+01 | -1.00913043e+02 1.33545406e+02 6.47672940e+01 17 4.96555156e+01 -2.06230721e+02 1.42165037e+02 | 4.96555156e+01 -2.06230721e+02 1.42165037e+02 18 -2.35380879e+01 9.56076851e+01 -1.26612953e+02 | -2.35380879e+01 9.56076851e+01 -1.26612953e+02 19 7.47956149e+01 -2.29223695e+01 -8.03193774e+01 | 7.47956149e+01 -2.29223695e+01 -8.03193774e+01 20 -1.00913043e+02 1.33545406e+02 6.47672940e+01 | -1.00913043e+02 1.33545406e+02 6.47672940e+01 21 4.96555156e+01 -2.06230721e+02 1.42165037e+02 | 4.96555156e+01 -2.06230721e+02 1.42165037e+02 22 -2.35380879e+01 9.56076851e+01 -1.26612953e+02 | -2.35380879e+01 9.56076851e+01 -1.26612953e+02 23 7.47956149e+01 -2.29223695e+01 -8.03193774e+01 | 7.47956149e+01 -2.29223695e+01 -8.03193774e+01 24 -1.00913043e+02 1.33545406e+02 6.47672940e+01 | -1.00913043e+02 1.33545406e+02 6.47672940e+01 25 4.96555156e+01 -2.06230721e+02 1.42165037e+02 | 4.96555156e+01 -2.06230721e+02 1.42165037e+02 26 -2.35380879e+01 9.56076851e+01 -1.26612953e+02 | -2.35380879e+01 9.56076851e+01 -1.26612953e+02 27 7.47956149e+01 -2.29223695e+01 -8.03193774e+01 | 7.47956149e+01 -2.29223695e+01 -8.03193774e+01 28 -1.00913043e+02 1.33545406e+02 6.47672940e+01 | -1.00913043e+02 1.33545406e+02 6.47672940e+01 29 4.96555156e+01 -2.06230721e+02 1.42165037e+02 | 4.96555156e+01 -2.06230721e+02 1.42165037e+02 30 -2.35380879e+01 9.56076851e+01 -1.26612953e+02 | -2.35380879e+01 9.56076851e+01 -1.26612953e+02 31 7.47956149e+01 -2.29223695e+01 -8.03193774e+01 | 7.47956149e+01 -2.29223695e+01 -8.03193774e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 233.09070280591692 2^p V(r_1,...,r_N) = 233.09070280591774 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.02460011e+01 -7.68705004e+01 -4.49108029e+01 | -6.02460011e+01 -7.68705004e+01 -4.49108029e+01 1 1.86553650e+02 3.04026918e+01 -1.44721070e+02 | 1.86553650e+02 3.04026918e+01 -1.44721070e+02 2 2.74401313e+01 2.72862244e+01 2.41024797e+01 | 2.74401313e+01 2.72862244e+01 2.41024797e+01 3 -1.53747780e+02 1.91815842e+01 1.65529393e+02 | -1.53747780e+02 1.91815842e+01 1.65529393e+02 4 -6.02460011e+01 -7.68705004e+01 -4.49108029e+01 | -6.02460011e+01 -7.68705004e+01 -4.49108029e+01 5 1.86553650e+02 3.04026918e+01 -1.44721070e+02 | 1.86553650e+02 3.04026918e+01 -1.44721070e+02 6 2.74401313e+01 2.72862244e+01 2.41024797e+01 | 2.74401313e+01 2.72862244e+01 2.41024797e+01 7 -1.53747780e+02 1.91815842e+01 1.65529393e+02 | -1.53747780e+02 1.91815842e+01 1.65529393e+02 8 -6.02460011e+01 -7.68705004e+01 -4.49108029e+01 | -6.02460011e+01 -7.68705004e+01 -4.49108029e+01 9 1.86553650e+02 3.04026918e+01 -1.44721070e+02 | 1.86553650e+02 3.04026918e+01 -1.44721070e+02 10 2.74401313e+01 2.72862244e+01 2.41024797e+01 | 2.74401313e+01 2.72862244e+01 2.41024797e+01 11 -1.53747780e+02 1.91815842e+01 1.65529393e+02 | -1.53747780e+02 1.91815842e+01 1.65529393e+02 12 -6.02460011e+01 -7.68705004e+01 -4.49108029e+01 | -6.02460011e+01 -7.68705004e+01 -4.49108029e+01 13 1.86553650e+02 3.04026918e+01 -1.44721070e+02 | 1.86553650e+02 3.04026918e+01 -1.44721070e+02 14 2.74401313e+01 2.72862244e+01 2.41024797e+01 | 2.74401313e+01 2.72862244e+01 2.41024797e+01 15 -1.53747780e+02 1.91815842e+01 1.65529393e+02 | -1.53747780e+02 1.91815842e+01 1.65529393e+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)) = 286.24604999076735 2^p V(r_1,...,r_N) = 286.2460499907674 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.21059274e+01 -1.57891637e+02 -1.52315834e+02 | 5.21059274e+01 -1.57891637e+02 -1.52315834e+02 1 -3.83386158e+01 5.24048484e+01 -9.31236632e+01 | -3.83386158e+01 5.24048484e+01 -9.31236632e+01 2 -8.72124445e+01 -8.04082722e+01 8.65511437e+01 | -8.72124445e+01 -8.04082722e+01 8.65511437e+01 3 7.34451328e+01 1.85895061e+02 1.58888354e+02 | 7.34451328e+01 1.85895061e+02 1.58888354e+02 4 5.21059274e+01 -1.57891637e+02 -1.52315834e+02 | 5.21059274e+01 -1.57891637e+02 -1.52315834e+02 5 -3.83386158e+01 5.24048484e+01 -9.31236632e+01 | -3.83386158e+01 5.24048484e+01 -9.31236632e+01 6 -8.72124445e+01 -8.04082722e+01 8.65511437e+01 | -8.72124445e+01 -8.04082722e+01 8.65511437e+01 7 7.34451328e+01 1.85895061e+02 1.58888354e+02 | 7.34451328e+01 1.85895061e+02 1.58888354e+02 8 5.21059274e+01 -1.57891637e+02 -1.52315834e+02 | 5.21059274e+01 -1.57891637e+02 -1.52315834e+02 9 -3.83386158e+01 5.24048484e+01 -9.31236632e+01 | -3.83386158e+01 5.24048484e+01 -9.31236632e+01 10 -8.72124445e+01 -8.04082722e+01 8.65511437e+01 | -8.72124445e+01 -8.04082722e+01 8.65511437e+01 11 7.34451328e+01 1.85895061e+02 1.58888354e+02 | 7.34451328e+01 1.85895061e+02 1.58888354e+02 12 5.21059274e+01 -1.57891637e+02 -1.52315834e+02 | 5.21059274e+01 -1.57891637e+02 -1.52315834e+02 13 -3.83386158e+01 5.24048484e+01 -9.31236632e+01 | -3.83386158e+01 5.24048484e+01 -9.31236632e+01 14 -8.72124445e+01 -8.04082722e+01 8.65511437e+01 | -8.72124445e+01 -8.04082722e+01 8.65511437e+01 15 7.34451328e+01 1.85895061e+02 1.58888354e+02 | 7.34451328e+01 1.85895061e+02 1.58888354e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 191.7111709552621 2^p V(r_1,...,r_N) = 191.71117095526242 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.48959110e+02 -2.55599055e+02 -1.13327974e+02 | -2.48959110e+02 -2.55599055e+02 -1.13327974e+02 1 3.07545936e+02 2.82589840e+02 -1.38547452e+02 | 3.07545936e+02 2.82589840e+02 -1.38547452e+02 2 6.54890807e+01 -8.19912077e+01 1.23528261e+02 | 6.54890807e+01 -8.19912077e+01 1.23528261e+02 3 -1.24075907e+02 5.50004222e+01 1.28347165e+02 | -1.24075907e+02 5.50004222e+01 1.28347165e+02 4 -2.48959110e+02 -2.55599055e+02 -1.13327974e+02 | -2.48959110e+02 -2.55599055e+02 -1.13327974e+02 5 3.07545936e+02 2.82589840e+02 -1.38547452e+02 | 3.07545936e+02 2.82589840e+02 -1.38547452e+02 6 6.54890807e+01 -8.19912077e+01 1.23528261e+02 | 6.54890807e+01 -8.19912077e+01 1.23528261e+02 7 -1.24075907e+02 5.50004222e+01 1.28347165e+02 | -1.24075907e+02 5.50004222e+01 1.28347165e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 89.79558266539514 2^p V(r_1,...,r_N) = 89.79558266539524 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.60309778e+01 -1.64524091e+01 -3.19341247e+01 | -1.60309778e+01 -1.64524091e+01 -3.19341247e+01 1 1.77738256e+01 -3.78051981e+01 -4.01305077e+01 | 1.77738256e+01 -3.78051981e+01 -4.01305077e+01 2 1.48711065e+01 3.56618501e+01 3.82663621e+01 | 1.48711065e+01 3.56618501e+01 3.82663621e+01 3 -1.66139544e+01 1.85957571e+01 3.37982703e+01 | -1.66139544e+01 1.85957571e+01 3.37982703e+01 4 -1.60309778e+01 -1.64524091e+01 -3.19341247e+01 | -1.60309778e+01 -1.64524091e+01 -3.19341247e+01 5 1.77738256e+01 -3.78051981e+01 -4.01305077e+01 | 1.77738256e+01 -3.78051981e+01 -4.01305077e+01 6 1.48711065e+01 3.56618501e+01 3.82663621e+01 | 1.48711065e+01 3.56618501e+01 3.82663621e+01 7 -1.66139544e+01 1.85957571e+01 3.37982703e+01 | -1.66139544e+01 1.85957571e+01 3.37982703e+01 8 -1.60309778e+01 -1.64524091e+01 -3.19341247e+01 | -1.60309778e+01 -1.64524091e+01 -3.19341247e+01 9 1.77738256e+01 -3.78051981e+01 -4.01305077e+01 | 1.77738256e+01 -3.78051981e+01 -4.01305077e+01 10 1.48711065e+01 3.56618501e+01 3.82663621e+01 | 1.48711065e+01 3.56618501e+01 3.82663621e+01 11 -1.66139544e+01 1.85957571e+01 3.37982703e+01 | -1.66139544e+01 1.85957571e+01 3.37982703e+01 12 -1.60309778e+01 -1.64524091e+01 -3.19341247e+01 | -1.60309778e+01 -1.64524091e+01 -3.19341247e+01 13 1.77738256e+01 -3.78051981e+01 -4.01305077e+01 | 1.77738256e+01 -3.78051981e+01 -4.01305077e+01 14 1.48711065e+01 3.56618501e+01 3.82663621e+01 | 1.48711065e+01 3.56618501e+01 3.82663621e+01 15 -1.66139544e+01 1.85957571e+01 3.37982703e+01 | -1.66139544e+01 1.85957571e+01 3.37982703e+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)) = 204.79176569667604 2^p V(r_1,...,r_N) = 204.7917656966762 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.33303901e+02 -8.90582738e+01 -6.32606990e+01 | -1.33303901e+02 -8.90582738e+01 -6.32606990e+01 1 6.94307264e+01 2.12181384e+02 -2.16770583e+02 | 6.94307264e+01 2.12181384e+02 -2.16770583e+02 2 2.88026581e+02 -3.15368502e+02 1.62814408e+02 | 2.88026581e+02 -3.15368502e+02 1.62814408e+02 3 -2.24153406e+02 1.92245391e+02 1.17216874e+02 | -2.24153406e+02 1.92245391e+02 1.17216874e+02 4 -1.33303901e+02 -8.90582738e+01 -6.32606990e+01 | -1.33303901e+02 -8.90582738e+01 -6.32606990e+01 5 6.94307264e+01 2.12181384e+02 -2.16770583e+02 | 6.94307264e+01 2.12181384e+02 -2.16770583e+02 6 2.88026581e+02 -3.15368502e+02 1.62814408e+02 | 2.88026581e+02 -3.15368502e+02 1.62814408e+02 7 -2.24153406e+02 1.92245391e+02 1.17216874e+02 | -2.24153406e+02 1.92245391e+02 1.17216874e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 380.07249215504777 2^p V(r_1,...,r_N) = 380.0724921550481 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.90405921e+02 -6.57285884e+02 4.46461746e+01 | -5.90405921e+02 -6.57285884e+02 4.46461746e+01 1 5.98489470e+02 7.43687493e+02 9.55412232e+01 | 5.98489470e+02 7.43687493e+02 9.55412232e+01 2 1.67941632e+02 -2.24685560e+02 -1.64919377e+02 | 1.67941632e+02 -2.24685560e+02 -1.64919377e+02 3 -1.76025181e+02 1.38283951e+02 2.47319793e+01 | -1.76025181e+02 1.38283951e+02 2.47319793e+01 4 -5.90405921e+02 -6.57285884e+02 4.46461746e+01 | -5.90405921e+02 -6.57285884e+02 4.46461746e+01 5 5.98489470e+02 7.43687493e+02 9.55412232e+01 | 5.98489470e+02 7.43687493e+02 9.55412232e+01 6 1.67941632e+02 -2.24685560e+02 -1.64919377e+02 | 1.67941632e+02 -2.24685560e+02 -1.64919377e+02 7 -1.76025181e+02 1.38283951e+02 2.47319793e+01 | -1.76025181e+02 1.38283951e+02 2.47319793e+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)) = 3176244.537421109 2^p V(r_1,...,r_N) = 3176244.537421108 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.69897438e+05 5.08414919e+05 -5.90279762e+05 | 1.69897438e+05 5.08414919e+05 -5.90279762e+05 1 8.60011432e+04 -2.42611927e+05 -4.50695236e+05 | 8.60011432e+04 -2.42611927e+05 -4.50695236e+05 2 4.67097380e+04 3.51390926e+05 3.42469415e+05 | 4.67097380e+04 3.51390926e+05 3.42469415e+05 3 -3.02608319e+05 -6.17193919e+05 6.98505582e+05 | -3.02608319e+05 -6.17193919e+05 6.98505582e+05 4 1.69897438e+05 5.08414919e+05 -5.90279762e+05 | 1.69897438e+05 5.08414919e+05 -5.90279762e+05 5 8.60011432e+04 -2.42611927e+05 -4.50695236e+05 | 8.60011432e+04 -2.42611927e+05 -4.50695236e+05 6 4.67097380e+04 3.51390926e+05 3.42469415e+05 | 4.67097380e+04 3.51390926e+05 3.42469415e+05 7 -3.02608319e+05 -6.17193919e+05 6.98505582e+05 | -3.02608319e+05 -6.17193919e+05 6.98505582e+05 8 1.69897438e+05 5.08414919e+05 -5.90279762e+05 | 1.69897438e+05 5.08414919e+05 -5.90279762e+05 9 8.60011432e+04 -2.42611927e+05 -4.50695236e+05 | 8.60011432e+04 -2.42611927e+05 -4.50695236e+05 10 4.67097380e+04 3.51390926e+05 3.42469415e+05 | 4.67097380e+04 3.51390926e+05 3.42469415e+05 11 -3.02608319e+05 -6.17193919e+05 6.98505582e+05 | -3.02608319e+05 -6.17193919e+05 6.98505582e+05 12 1.69897438e+05 5.08414919e+05 -5.90279762e+05 | 1.69897438e+05 5.08414919e+05 -5.90279762e+05 13 8.60011432e+04 -2.42611927e+05 -4.50695236e+05 | 8.60011432e+04 -2.42611927e+05 -4.50695236e+05 14 4.67097380e+04 3.51390926e+05 3.42469415e+05 | 4.67097380e+04 3.51390926e+05 3.42469415e+05 15 -3.02608319e+05 -6.17193919e+05 6.98505582e+05 | -3.02608319e+05 -6.17193919e+05 6.98505582e+05 16 1.69897438e+05 5.08414919e+05 -5.90279762e+05 | 1.69897438e+05 5.08414919e+05 -5.90279762e+05 17 8.60011432e+04 -2.42611927e+05 -4.50695236e+05 | 8.60011432e+04 -2.42611927e+05 -4.50695236e+05 18 4.67097380e+04 3.51390926e+05 3.42469415e+05 | 4.67097380e+04 3.51390926e+05 3.42469415e+05 19 -3.02608319e+05 -6.17193919e+05 6.98505582e+05 | -3.02608319e+05 -6.17193919e+05 6.98505582e+05 20 1.69897438e+05 5.08414919e+05 -5.90279762e+05 | 1.69897438e+05 5.08414919e+05 -5.90279762e+05 21 8.60011432e+04 -2.42611927e+05 -4.50695236e+05 | 8.60011432e+04 -2.42611927e+05 -4.50695236e+05 22 4.67097380e+04 3.51390926e+05 3.42469415e+05 | 4.67097380e+04 3.51390926e+05 3.42469415e+05 23 -3.02608319e+05 -6.17193919e+05 6.98505582e+05 | -3.02608319e+05 -6.17193919e+05 6.98505582e+05 24 1.69897438e+05 5.08414919e+05 -5.90279762e+05 | 1.69897438e+05 5.08414919e+05 -5.90279762e+05 25 8.60011432e+04 -2.42611927e+05 -4.50695236e+05 | 8.60011432e+04 -2.42611927e+05 -4.50695236e+05 26 4.67097380e+04 3.51390926e+05 3.42469415e+05 | 4.67097380e+04 3.51390926e+05 3.42469415e+05 27 -3.02608319e+05 -6.17193919e+05 6.98505582e+05 | -3.02608319e+05 -6.17193919e+05 6.98505582e+05 28 1.69897438e+05 5.08414919e+05 -5.90279762e+05 | 1.69897438e+05 5.08414919e+05 -5.90279762e+05 29 8.60011432e+04 -2.42611927e+05 -4.50695236e+05 | 8.60011432e+04 -2.42611927e+05 -4.50695236e+05 30 4.67097380e+04 3.51390926e+05 3.42469415e+05 | 4.67097380e+04 3.51390926e+05 3.42469415e+05 31 -3.02608319e+05 -6.17193919e+05 6.98505582e+05 | -3.02608319e+05 -6.17193919e+05 6.98505582e+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)) = 1157793.256631653 2^p V(r_1,...,r_N) = 1157793.2566316568 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.71126295e+05 -6.22504629e+05 -2.54218429e+05 | -6.71126295e+05 -6.22504629e+05 -2.54218429e+05 1 6.39480673e+05 6.38354515e+05 -2.06290472e+05 | 6.39480673e+05 6.38354515e+05 -2.06290472e+05 2 3.78900155e+05 -3.14689615e+05 2.31119578e+05 | 3.78900155e+05 -3.14689615e+05 2.31119578e+05 3 -3.47254533e+05 2.98839728e+05 2.29389322e+05 | -3.47254533e+05 2.98839728e+05 2.29389322e+05 4 -6.71126295e+05 -6.22504629e+05 -2.54218429e+05 | -6.71126295e+05 -6.22504629e+05 -2.54218429e+05 5 6.39480673e+05 6.38354515e+05 -2.06290472e+05 | 6.39480673e+05 6.38354515e+05 -2.06290472e+05 6 3.78900155e+05 -3.14689615e+05 2.31119578e+05 | 3.78900155e+05 -3.14689615e+05 2.31119578e+05 7 -3.47254533e+05 2.98839728e+05 2.29389322e+05 | -3.47254533e+05 2.98839728e+05 2.29389322e+05 8 -6.71126295e+05 -6.22504629e+05 -2.54218429e+05 | -6.71126295e+05 -6.22504629e+05 -2.54218429e+05 9 6.39480673e+05 6.38354515e+05 -2.06290472e+05 | 6.39480673e+05 6.38354515e+05 -2.06290472e+05 10 3.78900155e+05 -3.14689615e+05 2.31119578e+05 | 3.78900155e+05 -3.14689615e+05 2.31119578e+05 11 -3.47254533e+05 2.98839728e+05 2.29389322e+05 | -3.47254533e+05 2.98839728e+05 2.29389322e+05 12 -6.71126295e+05 -6.22504629e+05 -2.54218429e+05 | -6.71126295e+05 -6.22504629e+05 -2.54218429e+05 13 6.39480673e+05 6.38354515e+05 -2.06290472e+05 | 6.39480673e+05 6.38354515e+05 -2.06290472e+05 14 3.78900155e+05 -3.14689615e+05 2.31119578e+05 | 3.78900155e+05 -3.14689615e+05 2.31119578e+05 15 -3.47254533e+05 2.98839728e+05 2.29389322e+05 | -3.47254533e+05 2.98839728e+05 2.29389322e+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)) = 2950102.592801927 2^p V(r_1,...,r_N) = 2950102.5928019234 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.30937695e+06 -1.91554494e+06 -1.92350320e+06 | -1.30937695e+06 -1.91554494e+06 -1.92350320e+06 1 6.41882895e+05 1.03383525e+06 -4.29516141e+05 | 6.41882895e+05 1.03383525e+06 -4.29516141e+05 2 9.55378662e+05 -5.53951568e+05 1.06194837e+06 | 9.55378662e+05 -5.53951568e+05 1.06194837e+06 3 -2.87884607e+05 1.43566125e+06 1.29107097e+06 | -2.87884607e+05 1.43566125e+06 1.29107097e+06 4 -1.30937695e+06 -1.91554494e+06 -1.92350320e+06 | -1.30937695e+06 -1.91554494e+06 -1.92350320e+06 5 6.41882895e+05 1.03383525e+06 -4.29516141e+05 | 6.41882895e+05 1.03383525e+06 -4.29516141e+05 6 9.55378662e+05 -5.53951568e+05 1.06194837e+06 | 9.55378662e+05 -5.53951568e+05 1.06194837e+06 7 -2.87884607e+05 1.43566125e+06 1.29107097e+06 | -2.87884607e+05 1.43566125e+06 1.29107097e+06 8 -1.30937695e+06 -1.91554494e+06 -1.92350320e+06 | -1.30937695e+06 -1.91554494e+06 -1.92350320e+06 9 6.41882895e+05 1.03383525e+06 -4.29516141e+05 | 6.41882895e+05 1.03383525e+06 -4.29516141e+05 10 9.55378662e+05 -5.53951568e+05 1.06194837e+06 | 9.55378662e+05 -5.53951568e+05 1.06194837e+06 11 -2.87884607e+05 1.43566125e+06 1.29107097e+06 | -2.87884607e+05 1.43566125e+06 1.29107097e+06 12 -1.30937695e+06 -1.91554494e+06 -1.92350320e+06 | -1.30937695e+06 -1.91554494e+06 -1.92350320e+06 13 6.41882895e+05 1.03383525e+06 -4.29516141e+05 | 6.41882895e+05 1.03383525e+06 -4.29516141e+05 14 9.55378662e+05 -5.53951568e+05 1.06194837e+06 | 9.55378662e+05 -5.53951568e+05 1.06194837e+06 15 -2.87884607e+05 1.43566125e+06 1.29107097e+06 | -2.87884607e+05 1.43566125e+06 1.29107097e+06 ------------------------------------------------------------------------------------------------------------------------ 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)) = 148053.09841945363 2^p V(r_1,...,r_N) = 148053.0984194538 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.89819407e+04 -6.03418010e+04 -1.39128790e+05 | 1.89819407e+04 -6.03418010e+04 -1.39128790e+05 1 1.12841741e+04 9.87420541e+04 -5.82111670e+04 | 1.12841741e+04 9.87420541e+04 -5.82111670e+04 2 -5.59752472e+04 -9.69730942e+04 1.43670569e+05 | -5.59752472e+04 -9.69730942e+04 1.43670569e+05 3 2.57091324e+04 5.85728412e+04 5.36693878e+04 | 2.57091324e+04 5.85728412e+04 5.36693878e+04 4 1.89819407e+04 -6.03418010e+04 -1.39128790e+05 | 1.89819407e+04 -6.03418010e+04 -1.39128790e+05 5 1.12841741e+04 9.87420541e+04 -5.82111670e+04 | 1.12841741e+04 9.87420541e+04 -5.82111670e+04 6 -5.59752472e+04 -9.69730942e+04 1.43670569e+05 | -5.59752472e+04 -9.69730942e+04 1.43670569e+05 7 2.57091324e+04 5.85728412e+04 5.36693878e+04 | 2.57091324e+04 5.85728412e+04 5.36693878e+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)) = 1515631.2925725128 2^p V(r_1,...,r_N) = 1515631.2925725074 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.12150498e+06 5.71461674e+05 3.04505891e+05 | -1.12150498e+06 5.71461674e+05 3.04505891e+05 1 8.22590642e+05 -6.84681391e+05 3.19906670e+04 | 8.22590642e+05 -6.84681391e+05 3.19906670e+04 2 6.51990274e+05 -1.51478851e+04 -4.57370711e+05 | 6.51990274e+05 -1.51478851e+04 -4.57370711e+05 3 -3.53075938e+05 1.28367602e+05 1.20874153e+05 | -3.53075938e+05 1.28367602e+05 1.20874153e+05 4 -1.12150498e+06 5.71461674e+05 3.04505891e+05 | -1.12150498e+06 5.71461674e+05 3.04505891e+05 5 8.22590642e+05 -6.84681391e+05 3.19906670e+04 | 8.22590642e+05 -6.84681391e+05 3.19906670e+04 6 6.51990274e+05 -1.51478851e+04 -4.57370711e+05 | 6.51990274e+05 -1.51478851e+04 -4.57370711e+05 7 -3.53075938e+05 1.28367602e+05 1.20874153e+05 | -3.53075938e+05 1.28367602e+05 1.20874153e+05 8 -1.12150498e+06 5.71461674e+05 3.04505891e+05 | -1.12150498e+06 5.71461674e+05 3.04505891e+05 9 8.22590642e+05 -6.84681391e+05 3.19906670e+04 | 8.22590642e+05 -6.84681391e+05 3.19906670e+04 10 6.51990274e+05 -1.51478851e+04 -4.57370711e+05 | 6.51990274e+05 -1.51478851e+04 -4.57370711e+05 11 -3.53075938e+05 1.28367602e+05 1.20874153e+05 | -3.53075938e+05 1.28367602e+05 1.20874153e+05 12 -1.12150498e+06 5.71461674e+05 3.04505891e+05 | -1.12150498e+06 5.71461674e+05 3.04505891e+05 13 8.22590642e+05 -6.84681391e+05 3.19906670e+04 | 8.22590642e+05 -6.84681391e+05 3.19906670e+04 14 6.51990274e+05 -1.51478851e+04 -4.57370711e+05 | 6.51990274e+05 -1.51478851e+04 -4.57370711e+05 15 -3.53075938e+05 1.28367602e+05 1.20874153e+05 | -3.53075938e+05 1.28367602e+05 1.20874153e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 247944.01764765265 2^p V(r_1,...,r_N) = 247944.01764765268 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.59428480e+05 8.69877400e+04 -1.35333273e+05 | -1.59428480e+05 8.69877400e+04 -1.35333273e+05 1 1.64947805e+05 -1.20199052e+05 -7.82081748e+04 | 1.64947805e+05 -1.20199052e+05 -7.82081748e+04 2 2.31226190e+05 6.32373076e+04 1.68544706e+05 | 2.31226190e+05 6.32373076e+04 1.68544706e+05 3 -2.36745515e+05 -3.00259951e+04 4.49967413e+04 | -2.36745515e+05 -3.00259951e+04 4.49967413e+04 4 -1.59428480e+05 8.69877400e+04 -1.35333273e+05 | -1.59428480e+05 8.69877400e+04 -1.35333273e+05 5 1.64947805e+05 -1.20199052e+05 -7.82081748e+04 | 1.64947805e+05 -1.20199052e+05 -7.82081748e+04 6 2.31226190e+05 6.32373076e+04 1.68544706e+05 | 2.31226190e+05 6.32373076e+04 1.68544706e+05 7 -2.36745515e+05 -3.00259951e+04 4.49967413e+04 | -2.36745515e+05 -3.00259951e+04 4.49967413e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 754784.9973264603 2^p V(r_1,...,r_N) = 754784.9973264607 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.56388221e+05 -2.20562291e+05 -3.39011469e+05 | -4.56388221e+05 -2.20562291e+05 -3.39011469e+05 1 1.20930536e+06 5.62103191e+05 -1.00240171e+06 | 1.20930536e+06 5.62103191e+05 -1.00240171e+06 2 3.85272494e+05 -4.12877787e+05 4.14293426e+05 | 3.85272494e+05 -4.12877787e+05 4.14293426e+05 3 -1.13818964e+06 7.13368871e+04 9.27119753e+05 | -1.13818964e+06 7.13368871e+04 9.27119753e+05 4 -4.56388221e+05 -2.20562291e+05 -3.39011469e+05 | -4.56388221e+05 -2.20562291e+05 -3.39011469e+05 5 1.20930536e+06 5.62103191e+05 -1.00240171e+06 | 1.20930536e+06 5.62103191e+05 -1.00240171e+06 6 3.85272494e+05 -4.12877787e+05 4.14293426e+05 | 3.85272494e+05 -4.12877787e+05 4.14293426e+05 7 -1.13818964e+06 7.13368871e+04 9.27119753e+05 | -1.13818964e+06 7.13368871e+04 9.27119753e+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)) = 51322.402391627234 2^p V(r_1,...,r_N) = 51322.40239162753 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.44512655e+03 -5.52023635e+03 -8.05919756e+03 | -4.44512655e+03 -5.52023635e+03 -8.05919756e+03 1 1.14529918e+03 5.17952257e+03 5.04285416e+03 | 1.14529918e+03 5.17952257e+03 5.04285416e+03 2 8.53417807e+03 -9.63678088e+03 -8.33594308e+02 | 8.53417807e+03 -9.63678088e+03 -8.33594308e+02 3 -5.23435070e+03 9.97749466e+03 3.84993771e+03 | -5.23435070e+03 9.97749466e+03 3.84993771e+03 4 -4.44512655e+03 -5.52023635e+03 -8.05919756e+03 | -4.44512655e+03 -5.52023635e+03 -8.05919756e+03 5 1.14529918e+03 5.17952257e+03 5.04285416e+03 | 1.14529918e+03 5.17952257e+03 5.04285416e+03 6 8.53417807e+03 -9.63678088e+03 -8.33594308e+02 | 8.53417807e+03 -9.63678088e+03 -8.33594308e+02 7 -5.23435070e+03 9.97749466e+03 3.84993771e+03 | -5.23435070e+03 9.97749466e+03 3.84993771e+03 8 -4.44512655e+03 -5.52023635e+03 -8.05919756e+03 | -4.44512655e+03 -5.52023635e+03 -8.05919756e+03 9 1.14529918e+03 5.17952257e+03 5.04285416e+03 | 1.14529918e+03 5.17952257e+03 5.04285416e+03 10 8.53417807e+03 -9.63678088e+03 -8.33594308e+02 | 8.53417807e+03 -9.63678088e+03 -8.33594308e+02 11 -5.23435070e+03 9.97749466e+03 3.84993771e+03 | -5.23435070e+03 9.97749466e+03 3.84993771e+03 12 -4.44512655e+03 -5.52023635e+03 -8.05919756e+03 | -4.44512655e+03 -5.52023635e+03 -8.05919756e+03 13 1.14529918e+03 5.17952257e+03 5.04285416e+03 | 1.14529918e+03 5.17952257e+03 5.04285416e+03 14 8.53417807e+03 -9.63678088e+03 -8.33594308e+02 | 8.53417807e+03 -9.63678088e+03 -8.33594308e+02 15 -5.23435070e+03 9.97749466e+03 3.84993771e+03 | -5.23435070e+03 9.97749466e+03 3.84993771e+03 16 -4.44512655e+03 -5.52023635e+03 -8.05919756e+03 | -4.44512655e+03 -5.52023635e+03 -8.05919756e+03 17 1.14529918e+03 5.17952257e+03 5.04285416e+03 | 1.14529918e+03 5.17952257e+03 5.04285416e+03 18 8.53417807e+03 -9.63678088e+03 -8.33594308e+02 | 8.53417807e+03 -9.63678088e+03 -8.33594308e+02 19 -5.23435070e+03 9.97749466e+03 3.84993771e+03 | -5.23435070e+03 9.97749466e+03 3.84993771e+03 20 -4.44512655e+03 -5.52023635e+03 -8.05919756e+03 | -4.44512655e+03 -5.52023635e+03 -8.05919756e+03 21 1.14529918e+03 5.17952257e+03 5.04285416e+03 | 1.14529918e+03 5.17952257e+03 5.04285416e+03 22 8.53417807e+03 -9.63678088e+03 -8.33594308e+02 | 8.53417807e+03 -9.63678088e+03 -8.33594308e+02 23 -5.23435070e+03 9.97749466e+03 3.84993771e+03 | -5.23435070e+03 9.97749466e+03 3.84993771e+03 24 -4.44512655e+03 -5.52023635e+03 -8.05919756e+03 | -4.44512655e+03 -5.52023635e+03 -8.05919756e+03 25 1.14529918e+03 5.17952257e+03 5.04285416e+03 | 1.14529918e+03 5.17952257e+03 5.04285416e+03 26 8.53417807e+03 -9.63678088e+03 -8.33594308e+02 | 8.53417807e+03 -9.63678088e+03 -8.33594308e+02 27 -5.23435070e+03 9.97749466e+03 3.84993771e+03 | -5.23435070e+03 9.97749466e+03 3.84993771e+03 28 -4.44512655e+03 -5.52023635e+03 -8.05919756e+03 | -4.44512655e+03 -5.52023635e+03 -8.05919756e+03 29 1.14529918e+03 5.17952257e+03 5.04285416e+03 | 1.14529918e+03 5.17952257e+03 5.04285416e+03 30 8.53417807e+03 -9.63678088e+03 -8.33594308e+02 | 8.53417807e+03 -9.63678088e+03 -8.33594308e+02 31 -5.23435070e+03 9.97749466e+03 3.84993771e+03 | -5.23435070e+03 9.97749466e+03 3.84993771e+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)) = 64887.74589628764 2^p V(r_1,...,r_N) = 64887.7458962875 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.39232980e+03 -9.85277218e+03 -8.59760851e+03 | 2.39232980e+03 -9.85277218e+03 -8.59760851e+03 1 4.55816467e+04 8.05501829e+03 -5.63377416e+04 | 4.55816467e+04 8.05501829e+03 -5.63377416e+04 2 3.85704009e+03 -1.55801727e+04 1.81222697e+04 | 3.85704009e+03 -1.55801727e+04 1.81222697e+04 3 -5.18310166e+04 1.73779266e+04 4.68130804e+04 | -5.18310166e+04 1.73779266e+04 4.68130804e+04 4 2.39232980e+03 -9.85277218e+03 -8.59760851e+03 | 2.39232980e+03 -9.85277218e+03 -8.59760851e+03 5 4.55816467e+04 8.05501829e+03 -5.63377416e+04 | 4.55816467e+04 8.05501829e+03 -5.63377416e+04 6 3.85704009e+03 -1.55801727e+04 1.81222697e+04 | 3.85704009e+03 -1.55801727e+04 1.81222697e+04 7 -5.18310166e+04 1.73779266e+04 4.68130804e+04 | -5.18310166e+04 1.73779266e+04 4.68130804e+04 8 2.39232980e+03 -9.85277218e+03 -8.59760851e+03 | 2.39232980e+03 -9.85277218e+03 -8.59760851e+03 9 4.55816467e+04 8.05501829e+03 -5.63377416e+04 | 4.55816467e+04 8.05501829e+03 -5.63377416e+04 10 3.85704009e+03 -1.55801727e+04 1.81222697e+04 | 3.85704009e+03 -1.55801727e+04 1.81222697e+04 11 -5.18310166e+04 1.73779266e+04 4.68130804e+04 | -5.18310166e+04 1.73779266e+04 4.68130804e+04 12 2.39232980e+03 -9.85277218e+03 -8.59760851e+03 | 2.39232980e+03 -9.85277218e+03 -8.59760851e+03 13 4.55816467e+04 8.05501829e+03 -5.63377416e+04 | 4.55816467e+04 8.05501829e+03 -5.63377416e+04 14 3.85704009e+03 -1.55801727e+04 1.81222697e+04 | 3.85704009e+03 -1.55801727e+04 1.81222697e+04 15 -5.18310166e+04 1.73779266e+04 4.68130804e+04 | -5.18310166e+04 1.73779266e+04 4.68130804e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 23025.89323911677 2^p V(r_1,...,r_N) = 23025.893239116784 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.00007698e+03 -4.59796034e+03 -1.99294413e+03 | -3.00007698e+03 -4.59796034e+03 -1.99294413e+03 1 1.28247387e+03 4.32031860e+03 -3.74177074e+03 | 1.28247387e+03 4.32031860e+03 -3.74177074e+03 2 1.38252954e+04 -1.53469751e+04 1.90603914e+03 | 1.38252954e+04 -1.53469751e+04 1.90603914e+03 3 -1.21076923e+04 1.56246169e+04 3.82867573e+03 | -1.21076923e+04 1.56246169e+04 3.82867573e+03 4 -3.00007698e+03 -4.59796034e+03 -1.99294413e+03 | -3.00007698e+03 -4.59796034e+03 -1.99294413e+03 5 1.28247387e+03 4.32031860e+03 -3.74177074e+03 | 1.28247387e+03 4.32031860e+03 -3.74177074e+03 6 1.38252954e+04 -1.53469751e+04 1.90603914e+03 | 1.38252954e+04 -1.53469751e+04 1.90603914e+03 7 -1.21076923e+04 1.56246169e+04 3.82867573e+03 | -1.21076923e+04 1.56246169e+04 3.82867573e+03 8 -3.00007698e+03 -4.59796034e+03 -1.99294413e+03 | -3.00007698e+03 -4.59796034e+03 -1.99294413e+03 9 1.28247387e+03 4.32031860e+03 -3.74177074e+03 | 1.28247387e+03 4.32031860e+03 -3.74177074e+03 10 1.38252954e+04 -1.53469751e+04 1.90603914e+03 | 1.38252954e+04 -1.53469751e+04 1.90603914e+03 11 -1.21076923e+04 1.56246169e+04 3.82867573e+03 | -1.21076923e+04 1.56246169e+04 3.82867573e+03 12 -3.00007698e+03 -4.59796034e+03 -1.99294413e+03 | -3.00007698e+03 -4.59796034e+03 -1.99294413e+03 13 1.28247387e+03 4.32031860e+03 -3.74177074e+03 | 1.28247387e+03 4.32031860e+03 -3.74177074e+03 14 1.38252954e+04 -1.53469751e+04 1.90603914e+03 | 1.38252954e+04 -1.53469751e+04 1.90603914e+03 15 -1.21076923e+04 1.56246169e+04 3.82867573e+03 | -1.21076923e+04 1.56246169e+04 3.82867573e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 34177.448780269995 2^p V(r_1,...,r_N) = 34177.448780269966 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.63033712e+04 -1.11404278e+04 -1.97307677e+04 | -1.63033712e+04 -1.11404278e+04 -1.97307677e+04 1 6.76227382e+04 1.20446928e+04 -5.85950189e+04 | 6.76227382e+04 1.20446928e+04 -5.85950189e+04 2 1.38360699e+04 -1.03972965e+04 1.55225682e+04 | 1.38360699e+04 -1.03972965e+04 1.55225682e+04 3 -6.51554369e+04 9.49303149e+03 6.28032184e+04 | -6.51554369e+04 9.49303149e+03 6.28032184e+04 4 -1.63033712e+04 -1.11404278e+04 -1.97307677e+04 | -1.63033712e+04 -1.11404278e+04 -1.97307677e+04 5 6.76227382e+04 1.20446928e+04 -5.85950189e+04 | 6.76227382e+04 1.20446928e+04 -5.85950189e+04 6 1.38360699e+04 -1.03972965e+04 1.55225682e+04 | 1.38360699e+04 -1.03972965e+04 1.55225682e+04 7 -6.51554369e+04 9.49303149e+03 6.28032184e+04 | -6.51554369e+04 9.49303149e+03 6.28032184e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 21945.412525741678 2^p V(r_1,...,r_N) = 21945.41252574158 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.12932032e+03 2.64456975e+03 -9.79870122e+03 | -7.12932032e+03 2.64456975e+03 -9.79870122e+03 1 2.52881667e+03 -2.28053507e+03 2.95374040e+03 | 2.52881667e+03 -2.28053507e+03 2.95374040e+03 2 1.38366475e+04 8.22982242e+03 3.90989105e+03 | 1.38366475e+04 8.22982242e+03 3.90989105e+03 3 -9.23614389e+03 -8.59385710e+03 2.93506977e+03 | -9.23614389e+03 -8.59385710e+03 2.93506977e+03 4 -7.12932032e+03 2.64456975e+03 -9.79870122e+03 | -7.12932032e+03 2.64456975e+03 -9.79870122e+03 5 2.52881667e+03 -2.28053507e+03 2.95374040e+03 | 2.52881667e+03 -2.28053507e+03 2.95374040e+03 6 1.38366475e+04 8.22982242e+03 3.90989105e+03 | 1.38366475e+04 8.22982242e+03 3.90989105e+03 7 -9.23614389e+03 -8.59385710e+03 2.93506977e+03 | -9.23614389e+03 -8.59385710e+03 2.93506977e+03 8 -7.12932032e+03 2.64456975e+03 -9.79870122e+03 | -7.12932032e+03 2.64456975e+03 -9.79870122e+03 9 2.52881667e+03 -2.28053507e+03 2.95374040e+03 | 2.52881667e+03 -2.28053507e+03 2.95374040e+03 10 1.38366475e+04 8.22982242e+03 3.90989105e+03 | 1.38366475e+04 8.22982242e+03 3.90989105e+03 11 -9.23614389e+03 -8.59385710e+03 2.93506977e+03 | -9.23614389e+03 -8.59385710e+03 2.93506977e+03 12 -7.12932032e+03 2.64456975e+03 -9.79870122e+03 | -7.12932032e+03 2.64456975e+03 -9.79870122e+03 13 2.52881667e+03 -2.28053507e+03 2.95374040e+03 | 2.52881667e+03 -2.28053507e+03 2.95374040e+03 14 1.38366475e+04 8.22982242e+03 3.90989105e+03 | 1.38366475e+04 8.22982242e+03 3.90989105e+03 15 -9.23614389e+03 -8.59385710e+03 2.93506977e+03 | -9.23614389e+03 -8.59385710e+03 2.93506977e+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)) = 10242.472338321002 2^p V(r_1,...,r_N) = 10242.47233832101 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.54005493e+03 5.93386828e+03 -8.85850616e+03 | -3.54005493e+03 5.93386828e+03 -8.85850616e+03 1 3.75196463e+03 8.09535646e+03 -1.10739159e+04 | 3.75196463e+03 8.09535646e+03 -1.10739159e+04 2 2.29520764e+03 -7.61479277e+03 1.01261171e+04 | 2.29520764e+03 -7.61479277e+03 1.01261171e+04 3 -2.50711734e+03 -6.41443198e+03 9.80630495e+03 | -2.50711734e+03 -6.41443198e+03 9.80630495e+03 4 -3.54005493e+03 5.93386828e+03 -8.85850616e+03 | -3.54005493e+03 5.93386828e+03 -8.85850616e+03 5 3.75196463e+03 8.09535646e+03 -1.10739159e+04 | 3.75196463e+03 8.09535646e+03 -1.10739159e+04 6 2.29520764e+03 -7.61479277e+03 1.01261171e+04 | 2.29520764e+03 -7.61479277e+03 1.01261171e+04 7 -2.50711734e+03 -6.41443198e+03 9.80630495e+03 | -2.50711734e+03 -6.41443198e+03 9.80630495e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 14436.25795502989 2^p V(r_1,...,r_N) = 14436.257955029889 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.02803991e+03 -1.20080233e+04 -7.53794927e+03 | -6.02803991e+03 -1.20080233e+04 -7.53794927e+03 1 1.02419090e+04 9.08906199e+03 -8.39946142e+03 | 1.02419090e+04 9.08906199e+03 -8.39946142e+03 2 1.32392275e+04 -1.06160722e+04 3.80625088e+03 | 1.32392275e+04 -1.06160722e+04 3.80625088e+03 3 -1.74530965e+04 1.35350336e+04 1.21311598e+04 | -1.74530965e+04 1.35350336e+04 1.21311598e+04 4 -6.02803991e+03 -1.20080233e+04 -7.53794927e+03 | -6.02803991e+03 -1.20080233e+04 -7.53794927e+03 5 1.02419090e+04 9.08906199e+03 -8.39946142e+03 | 1.02419090e+04 9.08906199e+03 -8.39946142e+03 6 1.32392275e+04 -1.06160722e+04 3.80625088e+03 | 1.32392275e+04 -1.06160722e+04 3.80625088e+03 7 -1.74530965e+04 1.35350336e+04 1.21311598e+04 | -1.74530965e+04 1.35350336e+04 1.21311598e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = -455.90321886861585 2^p V(r_1,...,r_N) = -455.9032188686133 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.70196928e+02 1.69046212e+01 -2.19755113e+02 | -1.70196928e+02 1.69046212e+01 -2.19755113e+02 1 -1.37443441e+02 8.23469811e+01 -2.43176559e+02 | -1.37443441e+02 8.23469811e+01 -2.43176559e+02 2 1.44912085e+02 -7.75404001e+01 2.63341580e+02 | 1.44912085e+02 -7.75404001e+01 2.63341580e+02 3 1.62728283e+02 -2.17112022e+01 1.99590093e+02 | 1.62728283e+02 -2.17112022e+01 1.99590093e+02 4 -1.70196928e+02 1.69046212e+01 -2.19755113e+02 | -1.70196928e+02 1.69046212e+01 -2.19755113e+02 5 -1.37443441e+02 8.23469811e+01 -2.43176559e+02 | -1.37443441e+02 8.23469811e+01 -2.43176559e+02 6 1.44912085e+02 -7.75404001e+01 2.63341580e+02 | 1.44912085e+02 -7.75404001e+01 2.63341580e+02 7 1.62728283e+02 -2.17112022e+01 1.99590093e+02 | 1.62728283e+02 -2.17112022e+01 1.99590093e+02 8 -1.70196928e+02 1.69046212e+01 -2.19755113e+02 | -1.70196928e+02 1.69046212e+01 -2.19755113e+02 9 -1.37443441e+02 8.23469811e+01 -2.43176559e+02 | -1.37443441e+02 8.23469811e+01 -2.43176559e+02 10 1.44912085e+02 -7.75404001e+01 2.63341580e+02 | 1.44912085e+02 -7.75404001e+01 2.63341580e+02 11 1.62728283e+02 -2.17112022e+01 1.99590093e+02 | 1.62728283e+02 -2.17112022e+01 1.99590093e+02 12 -1.70196928e+02 1.69046212e+01 -2.19755113e+02 | -1.70196928e+02 1.69046212e+01 -2.19755113e+02 13 -1.37443441e+02 8.23469811e+01 -2.43176559e+02 | -1.37443441e+02 8.23469811e+01 -2.43176559e+02 14 1.44912085e+02 -7.75404001e+01 2.63341580e+02 | 1.44912085e+02 -7.75404001e+01 2.63341580e+02 15 1.62728283e+02 -2.17112022e+01 1.99590093e+02 | 1.62728283e+02 -2.17112022e+01 1.99590093e+02 16 -1.70196928e+02 1.69046212e+01 -2.19755113e+02 | -1.70196928e+02 1.69046212e+01 -2.19755113e+02 17 -1.37443441e+02 8.23469811e+01 -2.43176559e+02 | -1.37443441e+02 8.23469811e+01 -2.43176559e+02 18 1.44912085e+02 -7.75404001e+01 2.63341580e+02 | 1.44912085e+02 -7.75404001e+01 2.63341580e+02 19 1.62728283e+02 -2.17112022e+01 1.99590093e+02 | 1.62728283e+02 -2.17112022e+01 1.99590093e+02 20 -1.70196928e+02 1.69046212e+01 -2.19755113e+02 | -1.70196928e+02 1.69046212e+01 -2.19755113e+02 21 -1.37443441e+02 8.23469811e+01 -2.43176559e+02 | -1.37443441e+02 8.23469811e+01 -2.43176559e+02 22 1.44912085e+02 -7.75404001e+01 2.63341580e+02 | 1.44912085e+02 -7.75404001e+01 2.63341580e+02 23 1.62728283e+02 -2.17112022e+01 1.99590093e+02 | 1.62728283e+02 -2.17112022e+01 1.99590093e+02 24 -1.70196928e+02 1.69046212e+01 -2.19755113e+02 | -1.70196928e+02 1.69046212e+01 -2.19755113e+02 25 -1.37443441e+02 8.23469811e+01 -2.43176559e+02 | -1.37443441e+02 8.23469811e+01 -2.43176559e+02 26 1.44912085e+02 -7.75404001e+01 2.63341580e+02 | 1.44912085e+02 -7.75404001e+01 2.63341580e+02 27 1.62728283e+02 -2.17112022e+01 1.99590093e+02 | 1.62728283e+02 -2.17112022e+01 1.99590093e+02 28 -1.70196928e+02 1.69046212e+01 -2.19755113e+02 | -1.70196928e+02 1.69046212e+01 -2.19755113e+02 29 -1.37443441e+02 8.23469811e+01 -2.43176559e+02 | -1.37443441e+02 8.23469811e+01 -2.43176559e+02 30 1.44912085e+02 -7.75404001e+01 2.63341580e+02 | 1.44912085e+02 -7.75404001e+01 2.63341580e+02 31 1.62728283e+02 -2.17112022e+01 1.99590093e+02 | 1.62728283e+02 -2.17112022e+01 1.99590093e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = -145.15660232263994 2^p V(r_1,...,r_N) = -145.15660232264008 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.30176154e+01 -8.45581313e+01 -3.21337658e+01 | 6.30176154e+01 -8.45581313e+01 -3.21337658e+01 1 -5.52705741e+01 -1.10817729e+02 -1.65177170e+02 | -5.52705741e+01 -1.10817729e+02 -1.65177170e+02 2 -3.13258967e+01 1.99327130e+02 1.75510574e+02 | -3.13258967e+01 1.99327130e+02 1.75510574e+02 3 2.35788554e+01 -3.95126943e+00 2.18003615e+01 | 2.35788554e+01 -3.95126943e+00 2.18003615e+01 4 6.30176154e+01 -8.45581313e+01 -3.21337658e+01 | 6.30176154e+01 -8.45581313e+01 -3.21337658e+01 5 -5.52705741e+01 -1.10817729e+02 -1.65177170e+02 | -5.52705741e+01 -1.10817729e+02 -1.65177170e+02 6 -3.13258967e+01 1.99327130e+02 1.75510574e+02 | -3.13258967e+01 1.99327130e+02 1.75510574e+02 7 2.35788554e+01 -3.95126943e+00 2.18003615e+01 | 2.35788554e+01 -3.95126943e+00 2.18003615e+01 8 6.30176154e+01 -8.45581313e+01 -3.21337658e+01 | 6.30176154e+01 -8.45581313e+01 -3.21337658e+01 9 -5.52705741e+01 -1.10817729e+02 -1.65177170e+02 | -5.52705741e+01 -1.10817729e+02 -1.65177170e+02 10 -3.13258967e+01 1.99327130e+02 1.75510574e+02 | -3.13258967e+01 1.99327130e+02 1.75510574e+02 11 2.35788554e+01 -3.95126943e+00 2.18003615e+01 | 2.35788554e+01 -3.95126943e+00 2.18003615e+01 12 6.30176154e+01 -8.45581313e+01 -3.21337658e+01 | 6.30176154e+01 -8.45581313e+01 -3.21337658e+01 13 -5.52705741e+01 -1.10817729e+02 -1.65177170e+02 | -5.52705741e+01 -1.10817729e+02 -1.65177170e+02 14 -3.13258967e+01 1.99327130e+02 1.75510574e+02 | -3.13258967e+01 1.99327130e+02 1.75510574e+02 15 2.35788554e+01 -3.95126943e+00 2.18003615e+01 | 2.35788554e+01 -3.95126943e+00 2.18003615e+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)) = 64.89773848801538 2^p V(r_1,...,r_N) = 64.89773848801532 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.69708758e+01 -1.25387635e+02 -1.72118738e+02 | 5.69708758e+01 -1.25387635e+02 -1.72118738e+02 1 -1.19910102e+02 6.74546136e+01 -1.59372593e+02 | -1.19910102e+02 6.74546136e+01 -1.59372593e+02 2 -4.00342899e+02 -4.19937569e+02 1.12321293e+02 | -4.00342899e+02 -4.19937569e+02 1.12321293e+02 3 4.63282125e+02 4.77870590e+02 2.19170037e+02 | 4.63282125e+02 4.77870590e+02 2.19170037e+02 4 5.69708758e+01 -1.25387635e+02 -1.72118738e+02 | 5.69708758e+01 -1.25387635e+02 -1.72118738e+02 5 -1.19910102e+02 6.74546136e+01 -1.59372593e+02 | -1.19910102e+02 6.74546136e+01 -1.59372593e+02 6 -4.00342899e+02 -4.19937569e+02 1.12321293e+02 | -4.00342899e+02 -4.19937569e+02 1.12321293e+02 7 4.63282125e+02 4.77870590e+02 2.19170037e+02 | 4.63282125e+02 4.77870590e+02 2.19170037e+02 8 5.69708758e+01 -1.25387635e+02 -1.72118738e+02 | 5.69708758e+01 -1.25387635e+02 -1.72118738e+02 9 -1.19910102e+02 6.74546136e+01 -1.59372593e+02 | -1.19910102e+02 6.74546136e+01 -1.59372593e+02 10 -4.00342899e+02 -4.19937569e+02 1.12321293e+02 | -4.00342899e+02 -4.19937569e+02 1.12321293e+02 11 4.63282125e+02 4.77870590e+02 2.19170037e+02 | 4.63282125e+02 4.77870590e+02 2.19170037e+02 12 5.69708758e+01 -1.25387635e+02 -1.72118738e+02 | 5.69708758e+01 -1.25387635e+02 -1.72118738e+02 13 -1.19910102e+02 6.74546136e+01 -1.59372593e+02 | -1.19910102e+02 6.74546136e+01 -1.59372593e+02 14 -4.00342899e+02 -4.19937569e+02 1.12321293e+02 | -4.00342899e+02 -4.19937569e+02 1.12321293e+02 15 4.63282125e+02 4.77870590e+02 2.19170037e+02 | 4.63282125e+02 4.77870590e+02 2.19170037e+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)) = -2.487865504717042 2^p V(r_1,...,r_N) = -2.4878655047171123 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.05379991e+02 -2.47958065e+02 -5.86939750e+01 | -2.05379991e+02 -2.47958065e+02 -5.86939750e+01 1 2.16022204e+02 2.49916594e+02 -1.19984702e+02 | 2.16022204e+02 2.49916594e+02 -1.19984702e+02 2 9.80853531e+00 -8.72331328e+01 9.57158224e+01 | 9.80853531e+00 -8.72331328e+01 9.57158224e+01 3 -2.04507478e+01 8.52746033e+01 8.29628550e+01 | -2.04507478e+01 8.52746033e+01 8.29628550e+01 4 -2.05379991e+02 -2.47958065e+02 -5.86939750e+01 | -2.05379991e+02 -2.47958065e+02 -5.86939750e+01 5 2.16022204e+02 2.49916594e+02 -1.19984702e+02 | 2.16022204e+02 2.49916594e+02 -1.19984702e+02 6 9.80853531e+00 -8.72331328e+01 9.57158224e+01 | 9.80853531e+00 -8.72331328e+01 9.57158224e+01 7 -2.04507478e+01 8.52746033e+01 8.29628550e+01 | -2.04507478e+01 8.52746033e+01 8.29628550e+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)) = -133.92833434478484 2^p V(r_1,...,r_N) = -133.9283343447853 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.09051867e+01 3.17182008e+01 -2.88412482e+01 | 1.09051867e+01 3.17182008e+01 -2.88412482e+01 1 -3.23373728e+01 -2.74635120e+02 2.81999975e+02 | -3.23373728e+01 -2.74635120e+02 2.81999975e+02 2 3.78300392e+01 2.85551326e+02 -2.67801021e+02 | 3.78300392e+01 2.85551326e+02 -2.67801021e+02 3 -1.63978531e+01 -4.26344072e+01 1.46422944e+01 | -1.63978531e+01 -4.26344072e+01 1.46422944e+01 4 1.09051867e+01 3.17182008e+01 -2.88412482e+01 | 1.09051867e+01 3.17182008e+01 -2.88412482e+01 5 -3.23373728e+01 -2.74635120e+02 2.81999975e+02 | -3.23373728e+01 -2.74635120e+02 2.81999975e+02 6 3.78300392e+01 2.85551326e+02 -2.67801021e+02 | 3.78300392e+01 2.85551326e+02 -2.67801021e+02 7 -1.63978531e+01 -4.26344072e+01 1.46422944e+01 | -1.63978531e+01 -4.26344072e+01 1.46422944e+01 8 1.09051867e+01 3.17182008e+01 -2.88412482e+01 | 1.09051867e+01 3.17182008e+01 -2.88412482e+01 9 -3.23373728e+01 -2.74635120e+02 2.81999975e+02 | -3.23373728e+01 -2.74635120e+02 2.81999975e+02 10 3.78300392e+01 2.85551326e+02 -2.67801021e+02 | 3.78300392e+01 2.85551326e+02 -2.67801021e+02 11 -1.63978531e+01 -4.26344072e+01 1.46422944e+01 | -1.63978531e+01 -4.26344072e+01 1.46422944e+01 12 1.09051867e+01 3.17182008e+01 -2.88412482e+01 | 1.09051867e+01 3.17182008e+01 -2.88412482e+01 13 -3.23373728e+01 -2.74635120e+02 2.81999975e+02 | -3.23373728e+01 -2.74635120e+02 2.81999975e+02 14 3.78300392e+01 2.85551326e+02 -2.67801021e+02 | 3.78300392e+01 2.85551326e+02 -2.67801021e+02 15 -1.63978531e+01 -4.26344072e+01 1.46422944e+01 | -1.63978531e+01 -4.26344072e+01 1.46422944e+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)) = -13.551164202115462 2^p V(r_1,...,r_N) = -13.551164202115338 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.37443034e+01 -3.61738276e+01 -5.35571291e+01 | -8.37443034e+01 -3.61738276e+01 -5.35571291e+01 1 -1.54038656e+01 2.49065523e+02 -2.07927990e+02 | -1.54038656e+01 2.49065523e+02 -2.07927990e+02 2 9.61250371e+01 -2.27450794e+02 2.58984594e+02 | 9.61250371e+01 -2.27450794e+02 2.58984594e+02 3 3.02313192e+00 1.45590987e+01 2.50052530e+00 | 3.02313192e+00 1.45590987e+01 2.50052530e+00 4 -8.37443034e+01 -3.61738276e+01 -5.35571291e+01 | -8.37443034e+01 -3.61738276e+01 -5.35571291e+01 5 -1.54038656e+01 2.49065523e+02 -2.07927990e+02 | -1.54038656e+01 2.49065523e+02 -2.07927990e+02 6 9.61250371e+01 -2.27450794e+02 2.58984594e+02 | 9.61250371e+01 -2.27450794e+02 2.58984594e+02 7 3.02313192e+00 1.45590987e+01 2.50052530e+00 | 3.02313192e+00 1.45590987e+01 2.50052530e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -1.331728931027712 2^p V(r_1,...,r_N) = -1.3317289310277782 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.78582245e+02 -8.08024347e+01 -2.55096783e+02 | -1.78582245e+02 -8.08024347e+01 -2.55096783e+02 1 4.14160946e+01 5.84424945e+01 4.11924445e+01 | 4.14160946e+01 5.84424945e+01 4.11924445e+01 2 2.14071762e+02 -1.14583889e+02 1.35848661e+02 | 2.14071762e+02 -1.14583889e+02 1.35848661e+02 3 -7.69056121e+01 1.36943829e+02 7.80556774e+01 | -7.69056121e+01 1.36943829e+02 7.80556774e+01 4 -1.78582245e+02 -8.08024347e+01 -2.55096783e+02 | -1.78582245e+02 -8.08024347e+01 -2.55096783e+02 5 4.14160946e+01 5.84424945e+01 4.11924445e+01 | 4.14160946e+01 5.84424945e+01 4.11924445e+01 6 2.14071762e+02 -1.14583889e+02 1.35848661e+02 | 2.14071762e+02 -1.14583889e+02 1.35848661e+02 7 -7.69056121e+01 1.36943829e+02 7.80556774e+01 | -7.69056121e+01 1.36943829e+02 7.80556774e+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)) = 149251.42720507729 2^p V(r_1,...,r_N) = 149251.4272050671 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.73306797e+03 1.29284511e+04 -7.04659107e+03 | -5.73306797e+03 1.29284511e+04 -7.04659107e+03 1 9.44218264e+03 -3.61471079e+04 -1.79267053e+04 | 9.44218264e+03 -3.61471079e+04 -1.79267053e+04 2 7.05119899e+03 2.34139111e+04 1.58482182e+04 | 7.05119899e+03 2.34139111e+04 1.58482182e+04 3 -1.07603137e+04 -1.95254308e+02 9.12507822e+03 | -1.07603137e+04 -1.95254308e+02 9.12507822e+03 4 -5.73306797e+03 1.29284511e+04 -7.04659107e+03 | -5.73306797e+03 1.29284511e+04 -7.04659107e+03 5 9.44218264e+03 -3.61471079e+04 -1.79267053e+04 | 9.44218264e+03 -3.61471079e+04 -1.79267053e+04 6 7.05119899e+03 2.34139111e+04 1.58482182e+04 | 7.05119899e+03 2.34139111e+04 1.58482182e+04 7 -1.07603137e+04 -1.95254308e+02 9.12507822e+03 | -1.07603137e+04 -1.95254308e+02 9.12507822e+03 8 -5.73306797e+03 1.29284511e+04 -7.04659107e+03 | -5.73306797e+03 1.29284511e+04 -7.04659107e+03 9 9.44218264e+03 -3.61471079e+04 -1.79267053e+04 | 9.44218264e+03 -3.61471079e+04 -1.79267053e+04 10 7.05119899e+03 2.34139111e+04 1.58482182e+04 | 7.05119899e+03 2.34139111e+04 1.58482182e+04 11 -1.07603137e+04 -1.95254308e+02 9.12507822e+03 | -1.07603137e+04 -1.95254308e+02 9.12507822e+03 12 -5.73306797e+03 1.29284511e+04 -7.04659107e+03 | -5.73306797e+03 1.29284511e+04 -7.04659107e+03 13 9.44218264e+03 -3.61471079e+04 -1.79267053e+04 | 9.44218264e+03 -3.61471079e+04 -1.79267053e+04 14 7.05119899e+03 2.34139111e+04 1.58482182e+04 | 7.05119899e+03 2.34139111e+04 1.58482182e+04 15 -1.07603137e+04 -1.95254308e+02 9.12507822e+03 | -1.07603137e+04 -1.95254308e+02 9.12507822e+03 16 -5.73306797e+03 1.29284511e+04 -7.04659107e+03 | -5.73306797e+03 1.29284511e+04 -7.04659107e+03 17 9.44218264e+03 -3.61471079e+04 -1.79267053e+04 | 9.44218264e+03 -3.61471079e+04 -1.79267053e+04 18 7.05119899e+03 2.34139111e+04 1.58482182e+04 | 7.05119899e+03 2.34139111e+04 1.58482182e+04 19 -1.07603137e+04 -1.95254308e+02 9.12507822e+03 | -1.07603137e+04 -1.95254308e+02 9.12507822e+03 20 -5.73306797e+03 1.29284511e+04 -7.04659107e+03 | -5.73306797e+03 1.29284511e+04 -7.04659107e+03 21 9.44218264e+03 -3.61471079e+04 -1.79267053e+04 | 9.44218264e+03 -3.61471079e+04 -1.79267053e+04 22 7.05119899e+03 2.34139111e+04 1.58482182e+04 | 7.05119899e+03 2.34139111e+04 1.58482182e+04 23 -1.07603137e+04 -1.95254308e+02 9.12507822e+03 | -1.07603137e+04 -1.95254308e+02 9.12507822e+03 24 -5.73306797e+03 1.29284511e+04 -7.04659107e+03 | -5.73306797e+03 1.29284511e+04 -7.04659107e+03 25 9.44218264e+03 -3.61471079e+04 -1.79267053e+04 | 9.44218264e+03 -3.61471079e+04 -1.79267053e+04 26 7.05119899e+03 2.34139111e+04 1.58482182e+04 | 7.05119899e+03 2.34139111e+04 1.58482182e+04 27 -1.07603137e+04 -1.95254308e+02 9.12507822e+03 | -1.07603137e+04 -1.95254308e+02 9.12507822e+03 28 -5.73306797e+03 1.29284511e+04 -7.04659107e+03 | -5.73306797e+03 1.29284511e+04 -7.04659107e+03 29 9.44218264e+03 -3.61471079e+04 -1.79267053e+04 | 9.44218264e+03 -3.61471079e+04 -1.79267053e+04 30 7.05119899e+03 2.34139111e+04 1.58482182e+04 | 7.05119899e+03 2.34139111e+04 1.58482182e+04 31 -1.07603137e+04 -1.95254308e+02 9.12507822e+03 | -1.07603137e+04 -1.95254308e+02 9.12507822e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 165129.56453039116 2^p V(r_1,...,r_N) = 165129.56453038994 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.31345751e+04 -5.29531706e+04 -3.80208001e+04 | -3.31345751e+04 -5.29531706e+04 -3.80208001e+04 1 1.42365738e+05 1.27105116e+04 -1.01964208e+05 | 1.42365738e+05 1.27105116e+04 -1.01964208e+05 2 1.81558839e+04 -6.14641722e+03 2.14694609e+04 | 1.81558839e+04 -6.14641722e+03 2.14694609e+04 3 -1.27387047e+05 4.63890762e+04 1.18515547e+05 | -1.27387047e+05 4.63890762e+04 1.18515547e+05 4 -3.31345751e+04 -5.29531706e+04 -3.80208001e+04 | -3.31345751e+04 -5.29531706e+04 -3.80208001e+04 5 1.42365738e+05 1.27105116e+04 -1.01964208e+05 | 1.42365738e+05 1.27105116e+04 -1.01964208e+05 6 1.81558839e+04 -6.14641722e+03 2.14694609e+04 | 1.81558839e+04 -6.14641722e+03 2.14694609e+04 7 -1.27387047e+05 4.63890762e+04 1.18515547e+05 | -1.27387047e+05 4.63890762e+04 1.18515547e+05 8 -3.31345751e+04 -5.29531706e+04 -3.80208001e+04 | -3.31345751e+04 -5.29531706e+04 -3.80208001e+04 9 1.42365738e+05 1.27105116e+04 -1.01964208e+05 | 1.42365738e+05 1.27105116e+04 -1.01964208e+05 10 1.81558839e+04 -6.14641722e+03 2.14694609e+04 | 1.81558839e+04 -6.14641722e+03 2.14694609e+04 11 -1.27387047e+05 4.63890762e+04 1.18515547e+05 | -1.27387047e+05 4.63890762e+04 1.18515547e+05 12 -3.31345751e+04 -5.29531706e+04 -3.80208001e+04 | -3.31345751e+04 -5.29531706e+04 -3.80208001e+04 13 1.42365738e+05 1.27105116e+04 -1.01964208e+05 | 1.42365738e+05 1.27105116e+04 -1.01964208e+05 14 1.81558839e+04 -6.14641722e+03 2.14694609e+04 | 1.81558839e+04 -6.14641722e+03 2.14694609e+04 15 -1.27387047e+05 4.63890762e+04 1.18515547e+05 | -1.27387047e+05 4.63890762e+04 1.18515547e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 66732.97788980104 2^p V(r_1,...,r_N) = 66732.97788980108 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.23810317e+04 -9.61108262e+03 3.52470930e+04 | -3.23810317e+04 -9.61108262e+03 3.52470930e+04 1 -1.27907385e+04 1.55334157e+04 1.94795465e+04 | -1.27907385e+04 1.55334157e+04 1.94795465e+04 2 3.15703530e+04 -1.39598287e+04 -4.33536971e+04 | 3.15703530e+04 -1.39598287e+04 -4.33536971e+04 3 1.36014172e+04 8.03749562e+03 -1.13729424e+04 | 1.36014172e+04 8.03749562e+03 -1.13729424e+04 4 -3.23810317e+04 -9.61108262e+03 3.52470930e+04 | -3.23810317e+04 -9.61108262e+03 3.52470930e+04 5 -1.27907385e+04 1.55334157e+04 1.94795465e+04 | -1.27907385e+04 1.55334157e+04 1.94795465e+04 6 3.15703530e+04 -1.39598287e+04 -4.33536971e+04 | 3.15703530e+04 -1.39598287e+04 -4.33536971e+04 7 1.36014172e+04 8.03749562e+03 -1.13729424e+04 | 1.36014172e+04 8.03749562e+03 -1.13729424e+04 8 -3.23810317e+04 -9.61108262e+03 3.52470930e+04 | -3.23810317e+04 -9.61108262e+03 3.52470930e+04 9 -1.27907385e+04 1.55334157e+04 1.94795465e+04 | -1.27907385e+04 1.55334157e+04 1.94795465e+04 10 3.15703530e+04 -1.39598287e+04 -4.33536971e+04 | 3.15703530e+04 -1.39598287e+04 -4.33536971e+04 11 1.36014172e+04 8.03749562e+03 -1.13729424e+04 | 1.36014172e+04 8.03749562e+03 -1.13729424e+04 12 -3.23810317e+04 -9.61108262e+03 3.52470930e+04 | -3.23810317e+04 -9.61108262e+03 3.52470930e+04 13 -1.27907385e+04 1.55334157e+04 1.94795465e+04 | -1.27907385e+04 1.55334157e+04 1.94795465e+04 14 3.15703530e+04 -1.39598287e+04 -4.33536971e+04 | 3.15703530e+04 -1.39598287e+04 -4.33536971e+04 15 1.36014172e+04 8.03749562e+03 -1.13729424e+04 | 1.36014172e+04 8.03749562e+03 -1.13729424e+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)) = 478676.2707968833 2^p V(r_1,...,r_N) = 478676.2707968837 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.42975611e+05 -2.47130441e+05 -9.94487942e+05 | 8.42975611e+05 -2.47130441e+05 -9.94487942e+05 1 -1.79679837e+05 2.32676044e+05 -2.16235311e+05 | -1.79679837e+05 2.32676044e+05 -2.16235311e+05 2 -9.42476186e+05 -2.61110226e+05 9.60625406e+05 | -9.42476186e+05 -2.61110226e+05 9.60625406e+05 3 2.79180413e+05 2.75564623e+05 2.50097847e+05 | 2.79180413e+05 2.75564623e+05 2.50097847e+05 4 8.42975611e+05 -2.47130441e+05 -9.94487942e+05 | 8.42975611e+05 -2.47130441e+05 -9.94487942e+05 5 -1.79679837e+05 2.32676044e+05 -2.16235311e+05 | -1.79679837e+05 2.32676044e+05 -2.16235311e+05 6 -9.42476186e+05 -2.61110226e+05 9.60625406e+05 | -9.42476186e+05 -2.61110226e+05 9.60625406e+05 7 2.79180413e+05 2.75564623e+05 2.50097847e+05 | 2.79180413e+05 2.75564623e+05 2.50097847e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 92745.56439282362 2^p V(r_1,...,r_N) = 92745.5643928225 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.48616967e+04 -2.06780741e+04 4.01420271e+04 | -4.48616967e+04 -2.06780741e+04 4.01420271e+04 1 1.66030849e+04 1.62523207e+04 1.28117657e+04 | 1.66030849e+04 1.62523207e+04 1.28117657e+04 2 6.25727296e+04 -2.70662731e+04 -3.71657010e+04 | 6.25727296e+04 -2.70662731e+04 -3.71657010e+04 3 -3.43141178e+04 3.14920265e+04 -1.57880917e+04 | -3.43141178e+04 3.14920265e+04 -1.57880917e+04 4 -4.48616967e+04 -2.06780741e+04 4.01420271e+04 | -4.48616967e+04 -2.06780741e+04 4.01420271e+04 5 1.66030849e+04 1.62523207e+04 1.28117657e+04 | 1.66030849e+04 1.62523207e+04 1.28117657e+04 6 6.25727296e+04 -2.70662731e+04 -3.71657010e+04 | 6.25727296e+04 -2.70662731e+04 -3.71657010e+04 7 -3.43141178e+04 3.14920265e+04 -1.57880917e+04 | -3.43141178e+04 3.14920265e+04 -1.57880917e+04 8 -4.48616967e+04 -2.06780741e+04 4.01420271e+04 | -4.48616967e+04 -2.06780741e+04 4.01420271e+04 9 1.66030849e+04 1.62523207e+04 1.28117657e+04 | 1.66030849e+04 1.62523207e+04 1.28117657e+04 10 6.25727296e+04 -2.70662731e+04 -3.71657010e+04 | 6.25727296e+04 -2.70662731e+04 -3.71657010e+04 11 -3.43141178e+04 3.14920265e+04 -1.57880917e+04 | -3.43141178e+04 3.14920265e+04 -1.57880917e+04 12 -4.48616967e+04 -2.06780741e+04 4.01420271e+04 | -4.48616967e+04 -2.06780741e+04 4.01420271e+04 13 1.66030849e+04 1.62523207e+04 1.28117657e+04 | 1.66030849e+04 1.62523207e+04 1.28117657e+04 14 6.25727296e+04 -2.70662731e+04 -3.71657010e+04 | 6.25727296e+04 -2.70662731e+04 -3.71657010e+04 15 -3.43141178e+04 3.14920265e+04 -1.57880917e+04 | -3.43141178e+04 3.14920265e+04 -1.57880917e+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)) = 10815.644055852617 2^p V(r_1,...,r_N) = 10815.644055852605 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.38406078e+03 -8.38114637e+03 -1.07503509e+04 | -5.38406078e+03 -8.38114637e+03 -1.07503509e+04 1 5.02666640e+03 1.59294255e+03 -2.81617601e+03 | 5.02666640e+03 1.59294255e+03 -2.81617601e+03 2 8.77405362e+03 3.13291942e+03 3.44088826e+03 | 8.77405362e+03 3.13291942e+03 3.44088826e+03 3 -8.41665925e+03 3.65528440e+03 1.01256387e+04 | -8.41665925e+03 3.65528440e+03 1.01256387e+04 4 -5.38406078e+03 -8.38114637e+03 -1.07503509e+04 | -5.38406078e+03 -8.38114637e+03 -1.07503509e+04 5 5.02666640e+03 1.59294255e+03 -2.81617601e+03 | 5.02666640e+03 1.59294255e+03 -2.81617601e+03 6 8.77405362e+03 3.13291942e+03 3.44088826e+03 | 8.77405362e+03 3.13291942e+03 3.44088826e+03 7 -8.41665925e+03 3.65528440e+03 1.01256387e+04 | -8.41665925e+03 3.65528440e+03 1.01256387e+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)) = 61611.68877241509 2^p V(r_1,...,r_N) = 61611.68877241505 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.77752098e+04 -9.00996243e+04 -8.32484162e+04 | -1.77752098e+04 -9.00996243e+04 -8.32484162e+04 1 5.26077317e+04 2.36391638e+04 -4.22484700e+04 | 5.26077317e+04 2.36391638e+04 -4.22484700e+04 2 1.91099739e+04 -1.61001598e+04 7.03061159e+03 | 1.91099739e+04 -1.61001598e+04 7.03061159e+03 3 -5.39424957e+04 8.25606203e+04 1.18466275e+05 | -5.39424957e+04 8.25606203e+04 1.18466275e+05 4 -1.77752098e+04 -9.00996243e+04 -8.32484162e+04 | -1.77752098e+04 -9.00996243e+04 -8.32484162e+04 5 5.26077317e+04 2.36391638e+04 -4.22484700e+04 | 5.26077317e+04 2.36391638e+04 -4.22484700e+04 6 1.91099739e+04 -1.61001598e+04 7.03061159e+03 | 1.91099739e+04 -1.61001598e+04 7.03061159e+03 7 -5.39424957e+04 8.25606203e+04 1.18466275e+05 | -5.39424957e+04 8.25606203e+04 1.18466275e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 44.582886138387494 2^p V(r_1,...,r_N) = 44.58288613838815 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.95328723e+01 -4.65911983e+00 -1.27895270e+01 | 1.95328723e+01 -4.65911983e+00 -1.27895270e+01 1 -1.40128674e+01 4.60763077e+00 5.02849606e+00 | -1.40128674e+01 4.60763077e+00 5.02849606e+00 2 -1.93300132e+01 -4.51343538e+00 1.33235253e+01 | -1.93300132e+01 -4.51343538e+00 1.33235253e+01 3 1.38100083e+01 4.56492445e+00 -5.56249431e+00 | 1.38100083e+01 4.56492445e+00 -5.56249431e+00 4 1.95328723e+01 -4.65911983e+00 -1.27895270e+01 | 1.95328723e+01 -4.65911983e+00 -1.27895270e+01 5 -1.40128674e+01 4.60763077e+00 5.02849606e+00 | -1.40128674e+01 4.60763077e+00 5.02849606e+00 6 -1.93300132e+01 -4.51343538e+00 1.33235253e+01 | -1.93300132e+01 -4.51343538e+00 1.33235253e+01 7 1.38100083e+01 4.56492445e+00 -5.56249431e+00 | 1.38100083e+01 4.56492445e+00 -5.56249431e+00 8 1.95328723e+01 -4.65911983e+00 -1.27895270e+01 | 1.95328723e+01 -4.65911983e+00 -1.27895270e+01 9 -1.40128674e+01 4.60763077e+00 5.02849606e+00 | -1.40128674e+01 4.60763077e+00 5.02849606e+00 10 -1.93300132e+01 -4.51343538e+00 1.33235253e+01 | -1.93300132e+01 -4.51343538e+00 1.33235253e+01 11 1.38100083e+01 4.56492445e+00 -5.56249431e+00 | 1.38100083e+01 4.56492445e+00 -5.56249431e+00 12 1.95328723e+01 -4.65911983e+00 -1.27895270e+01 | 1.95328723e+01 -4.65911983e+00 -1.27895270e+01 13 -1.40128674e+01 4.60763077e+00 5.02849606e+00 | -1.40128674e+01 4.60763077e+00 5.02849606e+00 14 -1.93300132e+01 -4.51343538e+00 1.33235253e+01 | -1.93300132e+01 -4.51343538e+00 1.33235253e+01 15 1.38100083e+01 4.56492445e+00 -5.56249431e+00 | 1.38100083e+01 4.56492445e+00 -5.56249431e+00 16 1.95328723e+01 -4.65911983e+00 -1.27895270e+01 | 1.95328723e+01 -4.65911983e+00 -1.27895270e+01 17 -1.40128674e+01 4.60763077e+00 5.02849606e+00 | -1.40128674e+01 4.60763077e+00 5.02849606e+00 18 -1.93300132e+01 -4.51343538e+00 1.33235253e+01 | -1.93300132e+01 -4.51343538e+00 1.33235253e+01 19 1.38100083e+01 4.56492445e+00 -5.56249431e+00 | 1.38100083e+01 4.56492445e+00 -5.56249431e+00 20 1.95328723e+01 -4.65911983e+00 -1.27895270e+01 | 1.95328723e+01 -4.65911983e+00 -1.27895270e+01 21 -1.40128674e+01 4.60763077e+00 5.02849606e+00 | -1.40128674e+01 4.60763077e+00 5.02849606e+00 22 -1.93300132e+01 -4.51343538e+00 1.33235253e+01 | -1.93300132e+01 -4.51343538e+00 1.33235253e+01 23 1.38100083e+01 4.56492445e+00 -5.56249431e+00 | 1.38100083e+01 4.56492445e+00 -5.56249431e+00 24 1.95328723e+01 -4.65911983e+00 -1.27895270e+01 | 1.95328723e+01 -4.65911983e+00 -1.27895270e+01 25 -1.40128674e+01 4.60763077e+00 5.02849606e+00 | -1.40128674e+01 4.60763077e+00 5.02849606e+00 26 -1.93300132e+01 -4.51343538e+00 1.33235253e+01 | -1.93300132e+01 -4.51343538e+00 1.33235253e+01 27 1.38100083e+01 4.56492445e+00 -5.56249431e+00 | 1.38100083e+01 4.56492445e+00 -5.56249431e+00 28 1.95328723e+01 -4.65911983e+00 -1.27895270e+01 | 1.95328723e+01 -4.65911983e+00 -1.27895270e+01 29 -1.40128674e+01 4.60763077e+00 5.02849606e+00 | -1.40128674e+01 4.60763077e+00 5.02849606e+00 30 -1.93300132e+01 -4.51343538e+00 1.33235253e+01 | -1.93300132e+01 -4.51343538e+00 1.33235253e+01 31 1.38100083e+01 4.56492445e+00 -5.56249431e+00 | 1.38100083e+01 4.56492445e+00 -5.56249431e+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)) = 61.08879370337081 2^p V(r_1,...,r_N) = 61.088793703371 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.40652287e+01 1.94402802e+01 -1.80921831e+01 | -1.40652287e+01 1.94402802e+01 -1.80921831e+01 1 5.87433502e+01 -1.36266000e+01 -5.70919187e+01 | 5.87433502e+01 -1.36266000e+01 -5.70919187e+01 2 1.32171503e+01 9.51735185e+00 9.38388052e+00 | 1.32171503e+01 9.51735185e+00 9.38388052e+00 3 -5.78952718e+01 -1.53310320e+01 6.58002213e+01 | -5.78952718e+01 -1.53310320e+01 6.58002213e+01 4 -1.40652287e+01 1.94402802e+01 -1.80921831e+01 | -1.40652287e+01 1.94402802e+01 -1.80921831e+01 5 5.87433502e+01 -1.36266000e+01 -5.70919187e+01 | 5.87433502e+01 -1.36266000e+01 -5.70919187e+01 6 1.32171503e+01 9.51735185e+00 9.38388052e+00 | 1.32171503e+01 9.51735185e+00 9.38388052e+00 7 -5.78952718e+01 -1.53310320e+01 6.58002213e+01 | -5.78952718e+01 -1.53310320e+01 6.58002213e+01 8 -1.40652287e+01 1.94402802e+01 -1.80921831e+01 | -1.40652287e+01 1.94402802e+01 -1.80921831e+01 9 5.87433502e+01 -1.36266000e+01 -5.70919187e+01 | 5.87433502e+01 -1.36266000e+01 -5.70919187e+01 10 1.32171503e+01 9.51735185e+00 9.38388052e+00 | 1.32171503e+01 9.51735185e+00 9.38388052e+00 11 -5.78952718e+01 -1.53310320e+01 6.58002213e+01 | -5.78952718e+01 -1.53310320e+01 6.58002213e+01 12 -1.40652287e+01 1.94402802e+01 -1.80921831e+01 | -1.40652287e+01 1.94402802e+01 -1.80921831e+01 13 5.87433502e+01 -1.36266000e+01 -5.70919187e+01 | 5.87433502e+01 -1.36266000e+01 -5.70919187e+01 14 1.32171503e+01 9.51735185e+00 9.38388052e+00 | 1.32171503e+01 9.51735185e+00 9.38388052e+00 15 -5.78952718e+01 -1.53310320e+01 6.58002213e+01 | -5.78952718e+01 -1.53310320e+01 6.58002213e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 26.472024306005334 2^p V(r_1,...,r_N) = 26.472024306005387 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.43063449e+01 -1.21499649e+01 -1.22064516e+01 | 1.43063449e+01 -1.21499649e+01 -1.22064516e+01 1 -1.08292914e+01 1.89974580e+01 -1.55860309e+01 | -1.08292914e+01 1.89974580e+01 -1.55860309e+01 2 -9.96698473e+00 -1.64831942e+01 1.96243102e+01 | -9.96698473e+00 -1.64831942e+01 1.96243102e+01 3 6.48993121e+00 9.63570105e+00 8.16817239e+00 | 6.48993121e+00 9.63570105e+00 8.16817239e+00 4 1.43063449e+01 -1.21499649e+01 -1.22064516e+01 | 1.43063449e+01 -1.21499649e+01 -1.22064516e+01 5 -1.08292914e+01 1.89974580e+01 -1.55860309e+01 | -1.08292914e+01 1.89974580e+01 -1.55860309e+01 6 -9.96698473e+00 -1.64831942e+01 1.96243102e+01 | -9.96698473e+00 -1.64831942e+01 1.96243102e+01 7 6.48993121e+00 9.63570105e+00 8.16817239e+00 | 6.48993121e+00 9.63570105e+00 8.16817239e+00 8 1.43063449e+01 -1.21499649e+01 -1.22064516e+01 | 1.43063449e+01 -1.21499649e+01 -1.22064516e+01 9 -1.08292914e+01 1.89974580e+01 -1.55860309e+01 | -1.08292914e+01 1.89974580e+01 -1.55860309e+01 10 -9.96698473e+00 -1.64831942e+01 1.96243102e+01 | -9.96698473e+00 -1.64831942e+01 1.96243102e+01 11 6.48993121e+00 9.63570105e+00 8.16817239e+00 | 6.48993121e+00 9.63570105e+00 8.16817239e+00 12 1.43063449e+01 -1.21499649e+01 -1.22064516e+01 | 1.43063449e+01 -1.21499649e+01 -1.22064516e+01 13 -1.08292914e+01 1.89974580e+01 -1.55860309e+01 | -1.08292914e+01 1.89974580e+01 -1.55860309e+01 14 -9.96698473e+00 -1.64831942e+01 1.96243102e+01 | -9.96698473e+00 -1.64831942e+01 1.96243102e+01 15 6.48993121e+00 9.63570105e+00 8.16817239e+00 | 6.48993121e+00 9.63570105e+00 8.16817239e+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)) = 11.005731697518323 2^p V(r_1,...,r_N) = 11.005731697518302 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.94250544e+01 -6.71528853e+00 -2.26624665e+01 | 1.94250544e+01 -6.71528853e+00 -2.26624665e+01 1 -5.09102751e+00 3.58612453e+00 -7.09449104e+00 | -5.09102751e+00 3.58612453e+00 -7.09449104e+00 2 -2.25573160e+01 -1.98044910e+00 2.30991685e+01 | -2.25573160e+01 -1.98044910e+00 2.30991685e+01 3 8.22328909e+00 5.10961310e+00 6.65778898e+00 | 8.22328909e+00 5.10961310e+00 6.65778898e+00 4 1.94250544e+01 -6.71528853e+00 -2.26624665e+01 | 1.94250544e+01 -6.71528853e+00 -2.26624665e+01 5 -5.09102751e+00 3.58612453e+00 -7.09449104e+00 | -5.09102751e+00 3.58612453e+00 -7.09449104e+00 6 -2.25573160e+01 -1.98044910e+00 2.30991685e+01 | -2.25573160e+01 -1.98044910e+00 2.30991685e+01 7 8.22328909e+00 5.10961310e+00 6.65778898e+00 | 8.22328909e+00 5.10961310e+00 6.65778898e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 60.808988542205945 2^p V(r_1,...,r_N) = 60.80898854220618 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.16609502e+01 5.69809548e+00 -1.26746781e+01 | -1.16609502e+01 5.69809548e+00 -1.26746781e+01 1 2.15880945e+01 -6.17321943e+00 -2.02549365e+01 | 2.15880945e+01 -6.17321943e+00 -2.02549365e+01 2 5.65747762e+01 5.31392528e+01 1.54347503e+01 | 5.65747762e+01 5.31392528e+01 1.54347503e+01 3 -6.65019204e+01 -5.26641288e+01 1.74948643e+01 | -6.65019204e+01 -5.26641288e+01 1.74948643e+01 4 -1.16609502e+01 5.69809548e+00 -1.26746781e+01 | -1.16609502e+01 5.69809548e+00 -1.26746781e+01 5 2.15880945e+01 -6.17321943e+00 -2.02549365e+01 | 2.15880945e+01 -6.17321943e+00 -2.02549365e+01 6 5.65747762e+01 5.31392528e+01 1.54347503e+01 | 5.65747762e+01 5.31392528e+01 1.54347503e+01 7 -6.65019204e+01 -5.26641288e+01 1.74948643e+01 | -6.65019204e+01 -5.26641288e+01 1.74948643e+01 8 -1.16609502e+01 5.69809548e+00 -1.26746781e+01 | -1.16609502e+01 5.69809548e+00 -1.26746781e+01 9 2.15880945e+01 -6.17321943e+00 -2.02549365e+01 | 2.15880945e+01 -6.17321943e+00 -2.02549365e+01 10 5.65747762e+01 5.31392528e+01 1.54347503e+01 | 5.65747762e+01 5.31392528e+01 1.54347503e+01 11 -6.65019204e+01 -5.26641288e+01 1.74948643e+01 | -6.65019204e+01 -5.26641288e+01 1.74948643e+01 12 -1.16609502e+01 5.69809548e+00 -1.26746781e+01 | -1.16609502e+01 5.69809548e+00 -1.26746781e+01 13 2.15880945e+01 -6.17321943e+00 -2.02549365e+01 | 2.15880945e+01 -6.17321943e+00 -2.02549365e+01 14 5.65747762e+01 5.31392528e+01 1.54347503e+01 | 5.65747762e+01 5.31392528e+01 1.54347503e+01 15 -6.65019204e+01 -5.26641288e+01 1.74948643e+01 | -6.65019204e+01 -5.26641288e+01 1.74948643e+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)) = 24.39384859117818 2^p V(r_1,...,r_N) = 24.39384859117815 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.60545453e+00 -3.84798482e+01 -3.85829465e+01 | -7.60545453e+00 -3.84798482e+01 -3.85829465e+01 1 2.05049241e+01 1.64711024e+01 -1.84691121e+01 | 2.05049241e+01 1.64711024e+01 -1.84691121e+01 2 1.01336090e+01 -8.07494294e+00 1.39298073e+01 | 1.01336090e+01 -8.07494294e+00 1.39298073e+01 3 -2.30330785e+01 3.00836887e+01 4.31222513e+01 | -2.30330785e+01 3.00836887e+01 4.31222513e+01 4 -7.60545453e+00 -3.84798482e+01 -3.85829465e+01 | -7.60545453e+00 -3.84798482e+01 -3.85829465e+01 5 2.05049241e+01 1.64711024e+01 -1.84691121e+01 | 2.05049241e+01 1.64711024e+01 -1.84691121e+01 6 1.01336090e+01 -8.07494294e+00 1.39298073e+01 | 1.01336090e+01 -8.07494294e+00 1.39298073e+01 7 -2.30330785e+01 3.00836887e+01 4.31222513e+01 | -2.30330785e+01 3.00836887e+01 4.31222513e+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)) = 4.106433611809245 2^p V(r_1,...,r_N) = 4.1064336118092495 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.31231517e+00 -5.68854585e+00 -4.27407037e+00 | -4.31231517e+00 -5.68854585e+00 -4.27407037e+00 1 7.66634426e+00 2.78503227e+00 -3.57581482e+00 | 7.66634426e+00 2.78503227e+00 -3.57581482e+00 2 2.48176329e+00 -1.03470952e+00 1.81042506e+00 | 2.48176329e+00 -1.03470952e+00 1.81042506e+00 3 -5.83579238e+00 3.93822310e+00 6.03946012e+00 | -5.83579238e+00 3.93822310e+00 6.03946012e+00 4 -4.31231517e+00 -5.68854585e+00 -4.27407037e+00 | -4.31231517e+00 -5.68854585e+00 -4.27407037e+00 5 7.66634426e+00 2.78503227e+00 -3.57581482e+00 | 7.66634426e+00 2.78503227e+00 -3.57581482e+00 6 2.48176329e+00 -1.03470952e+00 1.81042506e+00 | 2.48176329e+00 -1.03470952e+00 1.81042506e+00 7 -5.83579238e+00 3.93822310e+00 6.03946012e+00 | -5.83579238e+00 3.93822310e+00 6.03946012e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 3664.804798106627 2^p V(r_1,...,r_N) = 3664.804798106526 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.08780135e+01 2.36174310e+02 -2.98370763e+02 | -6.08780135e+01 2.36174310e+02 -2.98370763e+02 1 1.86520086e+03 -3.03543215e+02 2.14678351e+03 | 1.86520086e+03 -3.03543215e+02 2.14678351e+03 2 1.24245518e+02 2.89255619e+02 -1.58098956e+02 | 1.24245518e+02 2.89255619e+02 -1.58098956e+02 3 -1.92856837e+03 -2.21886713e+02 -1.69031380e+03 | -1.92856837e+03 -2.21886713e+02 -1.69031380e+03 4 -6.08780135e+01 2.36174310e+02 -2.98370763e+02 | -6.08780135e+01 2.36174310e+02 -2.98370763e+02 5 1.86520086e+03 -3.03543215e+02 2.14678351e+03 | 1.86520086e+03 -3.03543215e+02 2.14678351e+03 6 1.24245518e+02 2.89255619e+02 -1.58098956e+02 | 1.24245518e+02 2.89255619e+02 -1.58098956e+02 7 -1.92856837e+03 -2.21886713e+02 -1.69031380e+03 | -1.92856837e+03 -2.21886713e+02 -1.69031380e+03 8 -6.08780135e+01 2.36174310e+02 -2.98370763e+02 | -6.08780135e+01 2.36174310e+02 -2.98370763e+02 9 1.86520086e+03 -3.03543215e+02 2.14678351e+03 | 1.86520086e+03 -3.03543215e+02 2.14678351e+03 10 1.24245518e+02 2.89255619e+02 -1.58098956e+02 | 1.24245518e+02 2.89255619e+02 -1.58098956e+02 11 -1.92856837e+03 -2.21886713e+02 -1.69031380e+03 | -1.92856837e+03 -2.21886713e+02 -1.69031380e+03 12 -6.08780135e+01 2.36174310e+02 -2.98370763e+02 | -6.08780135e+01 2.36174310e+02 -2.98370763e+02 13 1.86520086e+03 -3.03543215e+02 2.14678351e+03 | 1.86520086e+03 -3.03543215e+02 2.14678351e+03 14 1.24245518e+02 2.89255619e+02 -1.58098956e+02 | 1.24245518e+02 2.89255619e+02 -1.58098956e+02 15 -1.92856837e+03 -2.21886713e+02 -1.69031380e+03 | -1.92856837e+03 -2.21886713e+02 -1.69031380e+03 16 -6.08780135e+01 2.36174310e+02 -2.98370763e+02 | -6.08780135e+01 2.36174310e+02 -2.98370763e+02 17 1.86520086e+03 -3.03543215e+02 2.14678351e+03 | 1.86520086e+03 -3.03543215e+02 2.14678351e+03 18 1.24245518e+02 2.89255619e+02 -1.58098956e+02 | 1.24245518e+02 2.89255619e+02 -1.58098956e+02 19 -1.92856837e+03 -2.21886713e+02 -1.69031380e+03 | -1.92856837e+03 -2.21886713e+02 -1.69031380e+03 20 -6.08780135e+01 2.36174310e+02 -2.98370763e+02 | -6.08780135e+01 2.36174310e+02 -2.98370763e+02 21 1.86520086e+03 -3.03543215e+02 2.14678351e+03 | 1.86520086e+03 -3.03543215e+02 2.14678351e+03 22 1.24245518e+02 2.89255619e+02 -1.58098956e+02 | 1.24245518e+02 2.89255619e+02 -1.58098956e+02 23 -1.92856837e+03 -2.21886713e+02 -1.69031380e+03 | -1.92856837e+03 -2.21886713e+02 -1.69031380e+03 24 -6.08780135e+01 2.36174310e+02 -2.98370763e+02 | -6.08780135e+01 2.36174310e+02 -2.98370763e+02 25 1.86520086e+03 -3.03543215e+02 2.14678351e+03 | 1.86520086e+03 -3.03543215e+02 2.14678351e+03 26 1.24245518e+02 2.89255619e+02 -1.58098956e+02 | 1.24245518e+02 2.89255619e+02 -1.58098956e+02 27 -1.92856837e+03 -2.21886713e+02 -1.69031380e+03 | -1.92856837e+03 -2.21886713e+02 -1.69031380e+03 28 -6.08780135e+01 2.36174310e+02 -2.98370763e+02 | -6.08780135e+01 2.36174310e+02 -2.98370763e+02 29 1.86520086e+03 -3.03543215e+02 2.14678351e+03 | 1.86520086e+03 -3.03543215e+02 2.14678351e+03 30 1.24245518e+02 2.89255619e+02 -1.58098956e+02 | 1.24245518e+02 2.89255619e+02 -1.58098956e+02 31 -1.92856837e+03 -2.21886713e+02 -1.69031380e+03 | -1.92856837e+03 -2.21886713e+02 -1.69031380e+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)) = 1056.1437159304955 2^p V(r_1,...,r_N) = 1056.1437159304937 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.77434178e+02 4.02714681e+02 -3.48540106e+02 | 3.77434178e+02 4.02714681e+02 -3.48540106e+02 1 -2.31504776e+02 -9.98304323e+02 -6.46887465e+02 | -2.31504776e+02 -9.98304323e+02 -6.46887465e+02 2 -7.00083407e+01 7.30446107e+02 8.34675333e+02 | -7.00083407e+01 7.30446107e+02 8.34675333e+02 3 -7.59210617e+01 -1.34856465e+02 1.60752237e+02 | -7.59210617e+01 -1.34856465e+02 1.60752237e+02 4 3.77434178e+02 4.02714681e+02 -3.48540106e+02 | 3.77434178e+02 4.02714681e+02 -3.48540106e+02 5 -2.31504776e+02 -9.98304323e+02 -6.46887465e+02 | -2.31504776e+02 -9.98304323e+02 -6.46887465e+02 6 -7.00083407e+01 7.30446107e+02 8.34675333e+02 | -7.00083407e+01 7.30446107e+02 8.34675333e+02 7 -7.59210617e+01 -1.34856465e+02 1.60752237e+02 | -7.59210617e+01 -1.34856465e+02 1.60752237e+02 8 3.77434178e+02 4.02714681e+02 -3.48540106e+02 | 3.77434178e+02 4.02714681e+02 -3.48540106e+02 9 -2.31504776e+02 -9.98304323e+02 -6.46887465e+02 | -2.31504776e+02 -9.98304323e+02 -6.46887465e+02 10 -7.00083407e+01 7.30446107e+02 8.34675333e+02 | -7.00083407e+01 7.30446107e+02 8.34675333e+02 11 -7.59210617e+01 -1.34856465e+02 1.60752237e+02 | -7.59210617e+01 -1.34856465e+02 1.60752237e+02 12 3.77434178e+02 4.02714681e+02 -3.48540106e+02 | 3.77434178e+02 4.02714681e+02 -3.48540106e+02 13 -2.31504776e+02 -9.98304323e+02 -6.46887465e+02 | -2.31504776e+02 -9.98304323e+02 -6.46887465e+02 14 -7.00083407e+01 7.30446107e+02 8.34675333e+02 | -7.00083407e+01 7.30446107e+02 8.34675333e+02 15 -7.59210617e+01 -1.34856465e+02 1.60752237e+02 | -7.59210617e+01 -1.34856465e+02 1.60752237e+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)) = 540.9709049892026 2^p V(r_1,...,r_N) = 540.9709049892014 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.08594092e+02 -2.14506181e+02 -7.76778296e+01 | 2.08594092e+02 -2.14506181e+02 -7.76778296e+01 1 -6.51354073e+01 3.71008913e+02 -2.12391893e+02 | -6.51354073e+01 3.71008913e+02 -2.12391893e+02 2 -2.12297485e+02 -4.08716691e+02 3.42327865e+02 | -2.12297485e+02 -4.08716691e+02 3.42327865e+02 3 6.88388001e+01 2.52213959e+02 -5.22581417e+01 | 6.88388001e+01 2.52213959e+02 -5.22581417e+01 4 2.08594092e+02 -2.14506181e+02 -7.76778296e+01 | 2.08594092e+02 -2.14506181e+02 -7.76778296e+01 5 -6.51354073e+01 3.71008913e+02 -2.12391893e+02 | -6.51354073e+01 3.71008913e+02 -2.12391893e+02 6 -2.12297485e+02 -4.08716691e+02 3.42327865e+02 | -2.12297485e+02 -4.08716691e+02 3.42327865e+02 7 6.88388001e+01 2.52213959e+02 -5.22581417e+01 | 6.88388001e+01 2.52213959e+02 -5.22581417e+01 8 2.08594092e+02 -2.14506181e+02 -7.76778296e+01 | 2.08594092e+02 -2.14506181e+02 -7.76778296e+01 9 -6.51354073e+01 3.71008913e+02 -2.12391893e+02 | -6.51354073e+01 3.71008913e+02 -2.12391893e+02 10 -2.12297485e+02 -4.08716691e+02 3.42327865e+02 | -2.12297485e+02 -4.08716691e+02 3.42327865e+02 11 6.88388001e+01 2.52213959e+02 -5.22581417e+01 | 6.88388001e+01 2.52213959e+02 -5.22581417e+01 12 2.08594092e+02 -2.14506181e+02 -7.76778296e+01 | 2.08594092e+02 -2.14506181e+02 -7.76778296e+01 13 -6.51354073e+01 3.71008913e+02 -2.12391893e+02 | -6.51354073e+01 3.71008913e+02 -2.12391893e+02 14 -2.12297485e+02 -4.08716691e+02 3.42327865e+02 | -2.12297485e+02 -4.08716691e+02 3.42327865e+02 15 6.88388001e+01 2.52213959e+02 -5.22581417e+01 | 6.88388001e+01 2.52213959e+02 -5.22581417e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 994.0834313045063 2^p V(r_1,...,r_N) = 994.083431304507 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.99939240e+02 -4.53600994e+02 -1.43937662e+03 | -8.99939240e+02 -4.53600994e+02 -1.43937662e+03 1 1.76841795e+02 4.97643104e+02 -3.42992751e+02 | 1.76841795e+02 4.97643104e+02 -3.42992751e+02 2 1.70290919e+03 -1.27943352e+03 1.00429928e+03 | 1.70290919e+03 -1.27943352e+03 1.00429928e+03 3 -9.79811745e+02 1.23539141e+03 7.78070089e+02 | -9.79811745e+02 1.23539141e+03 7.78070089e+02 4 -8.99939240e+02 -4.53600994e+02 -1.43937662e+03 | -8.99939240e+02 -4.53600994e+02 -1.43937662e+03 5 1.76841795e+02 4.97643104e+02 -3.42992751e+02 | 1.76841795e+02 4.97643104e+02 -3.42992751e+02 6 1.70290919e+03 -1.27943352e+03 1.00429928e+03 | 1.70290919e+03 -1.27943352e+03 1.00429928e+03 7 -9.79811745e+02 1.23539141e+03 7.78070089e+02 | -9.79811745e+02 1.23539141e+03 7.78070089e+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)) = 775.8032796245401 2^p V(r_1,...,r_N) = 775.8032796245392 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.76099419e+02 1.67573488e+02 9.48042436e+01 | -3.76099419e+02 1.67573488e+02 9.48042436e+01 1 4.78243412e+02 -2.05916300e+02 1.56460721e+02 | 4.78243412e+02 -2.05916300e+02 1.56460721e+02 2 4.50175239e+02 -9.55046253e+01 -1.38920705e+02 | 4.50175239e+02 -9.55046253e+01 -1.38920705e+02 3 -5.52319232e+02 1.33847437e+02 -1.12344260e+02 | -5.52319232e+02 1.33847437e+02 -1.12344260e+02 4 -3.76099419e+02 1.67573488e+02 9.48042436e+01 | -3.76099419e+02 1.67573488e+02 9.48042436e+01 5 4.78243412e+02 -2.05916300e+02 1.56460721e+02 | 4.78243412e+02 -2.05916300e+02 1.56460721e+02 6 4.50175239e+02 -9.55046253e+01 -1.38920705e+02 | 4.50175239e+02 -9.55046253e+01 -1.38920705e+02 7 -5.52319232e+02 1.33847437e+02 -1.12344260e+02 | -5.52319232e+02 1.33847437e+02 -1.12344260e+02 8 -3.76099419e+02 1.67573488e+02 9.48042436e+01 | -3.76099419e+02 1.67573488e+02 9.48042436e+01 9 4.78243412e+02 -2.05916300e+02 1.56460721e+02 | 4.78243412e+02 -2.05916300e+02 1.56460721e+02 10 4.50175239e+02 -9.55046253e+01 -1.38920705e+02 | 4.50175239e+02 -9.55046253e+01 -1.38920705e+02 11 -5.52319232e+02 1.33847437e+02 -1.12344260e+02 | -5.52319232e+02 1.33847437e+02 -1.12344260e+02 12 -3.76099419e+02 1.67573488e+02 9.48042436e+01 | -3.76099419e+02 1.67573488e+02 9.48042436e+01 13 4.78243412e+02 -2.05916300e+02 1.56460721e+02 | 4.78243412e+02 -2.05916300e+02 1.56460721e+02 14 4.50175239e+02 -9.55046253e+01 -1.38920705e+02 | 4.50175239e+02 -9.55046253e+01 -1.38920705e+02 15 -5.52319232e+02 1.33847437e+02 -1.12344260e+02 | -5.52319232e+02 1.33847437e+02 -1.12344260e+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)) = 171.73439924102846 2^p V(r_1,...,r_N) = 171.73439924102826 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.93466981e+01 -1.67995629e+02 -2.60034681e+02 | -6.93466981e+01 -1.67995629e+02 -2.60034681e+02 1 7.25437329e+01 3.44997315e+01 -1.01795826e+02 | 7.25437329e+01 3.44997315e+01 -1.01795826e+02 2 2.54820726e+02 -1.76845268e+02 9.33605026e+01 | 2.54820726e+02 -1.76845268e+02 9.33605026e+01 3 -2.58017761e+02 3.10341166e+02 2.68470005e+02 | -2.58017761e+02 3.10341166e+02 2.68470005e+02 4 -6.93466981e+01 -1.67995629e+02 -2.60034681e+02 | -6.93466981e+01 -1.67995629e+02 -2.60034681e+02 5 7.25437329e+01 3.44997315e+01 -1.01795826e+02 | 7.25437329e+01 3.44997315e+01 -1.01795826e+02 6 2.54820726e+02 -1.76845268e+02 9.33605026e+01 | 2.54820726e+02 -1.76845268e+02 9.33605026e+01 7 -2.58017761e+02 3.10341166e+02 2.68470005e+02 | -2.58017761e+02 3.10341166e+02 2.68470005e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 777.8175198880598 2^p V(r_1,...,r_N) = 777.8175198880605 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.65794825e+02 -5.73856097e+02 9.84585545e+01 | -4.65794825e+02 -5.73856097e+02 9.84585545e+01 1 4.01516121e+02 1.59001835e+03 1.15581276e+03 | 4.01516121e+02 1.59001835e+03 1.15581276e+03 2 5.39221273e+02 -1.21433028e+03 -9.21130945e+02 | 5.39221273e+02 -1.21433028e+03 -9.21130945e+02 3 -4.74942570e+02 1.98168028e+02 -3.33140372e+02 | -4.74942570e+02 1.98168028e+02 -3.33140372e+02 4 -4.65794825e+02 -5.73856097e+02 9.84585545e+01 | -4.65794825e+02 -5.73856097e+02 9.84585545e+01 5 4.01516121e+02 1.59001835e+03 1.15581276e+03 | 4.01516121e+02 1.59001835e+03 1.15581276e+03 6 5.39221273e+02 -1.21433028e+03 -9.21130945e+02 | 5.39221273e+02 -1.21433028e+03 -9.21130945e+02 7 -4.74942570e+02 1.98168028e+02 -3.33140372e+02 | -4.74942570e+02 1.98168028e+02 -3.33140372e+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)) = 12750.159976358324 2^p V(r_1,...,r_N) = 12750.159976358604 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.50562624e+02 -1.40013646e+03 -3.55817180e+02 | 5.50562624e+02 -1.40013646e+03 -3.55817180e+02 1 -8.67466695e+02 4.28185782e+03 3.38678415e+03 | -8.67466695e+02 4.28185782e+03 3.38678415e+03 2 -8.74525080e+02 -4.47457425e+03 -3.41804809e+03 | -8.74525080e+02 -4.47457425e+03 -3.41804809e+03 3 1.19142915e+03 1.59285288e+03 3.87081115e+02 | 1.19142915e+03 1.59285288e+03 3.87081115e+02 4 5.50562624e+02 -1.40013646e+03 -3.55817180e+02 | 5.50562624e+02 -1.40013646e+03 -3.55817180e+02 5 -8.67466695e+02 4.28185782e+03 3.38678415e+03 | -8.67466695e+02 4.28185782e+03 3.38678415e+03 6 -8.74525080e+02 -4.47457425e+03 -3.41804809e+03 | -8.74525080e+02 -4.47457425e+03 -3.41804809e+03 7 1.19142915e+03 1.59285288e+03 3.87081115e+02 | 1.19142915e+03 1.59285288e+03 3.87081115e+02 8 5.50562624e+02 -1.40013646e+03 -3.55817180e+02 | 5.50562624e+02 -1.40013646e+03 -3.55817180e+02 9 -8.67466695e+02 4.28185782e+03 3.38678415e+03 | -8.67466695e+02 4.28185782e+03 3.38678415e+03 10 -8.74525080e+02 -4.47457425e+03 -3.41804809e+03 | -8.74525080e+02 -4.47457425e+03 -3.41804809e+03 11 1.19142915e+03 1.59285288e+03 3.87081115e+02 | 1.19142915e+03 1.59285288e+03 3.87081115e+02 12 5.50562624e+02 -1.40013646e+03 -3.55817180e+02 | 5.50562624e+02 -1.40013646e+03 -3.55817180e+02 13 -8.67466695e+02 4.28185782e+03 3.38678415e+03 | -8.67466695e+02 4.28185782e+03 3.38678415e+03 14 -8.74525080e+02 -4.47457425e+03 -3.41804809e+03 | -8.74525080e+02 -4.47457425e+03 -3.41804809e+03 15 1.19142915e+03 1.59285288e+03 3.87081115e+02 | 1.19142915e+03 1.59285288e+03 3.87081115e+02 16 5.50562624e+02 -1.40013646e+03 -3.55817180e+02 | 5.50562624e+02 -1.40013646e+03 -3.55817180e+02 17 -8.67466695e+02 4.28185782e+03 3.38678415e+03 | -8.67466695e+02 4.28185782e+03 3.38678415e+03 18 -8.74525080e+02 -4.47457425e+03 -3.41804809e+03 | -8.74525080e+02 -4.47457425e+03 -3.41804809e+03 19 1.19142915e+03 1.59285288e+03 3.87081115e+02 | 1.19142915e+03 1.59285288e+03 3.87081115e+02 20 5.50562624e+02 -1.40013646e+03 -3.55817180e+02 | 5.50562624e+02 -1.40013646e+03 -3.55817180e+02 21 -8.67466695e+02 4.28185782e+03 3.38678415e+03 | -8.67466695e+02 4.28185782e+03 3.38678415e+03 22 -8.74525080e+02 -4.47457425e+03 -3.41804809e+03 | -8.74525080e+02 -4.47457425e+03 -3.41804809e+03 23 1.19142915e+03 1.59285288e+03 3.87081115e+02 | 1.19142915e+03 1.59285288e+03 3.87081115e+02 24 5.50562624e+02 -1.40013646e+03 -3.55817180e+02 | 5.50562624e+02 -1.40013646e+03 -3.55817180e+02 25 -8.67466695e+02 4.28185782e+03 3.38678415e+03 | -8.67466695e+02 4.28185782e+03 3.38678415e+03 26 -8.74525080e+02 -4.47457425e+03 -3.41804809e+03 | -8.74525080e+02 -4.47457425e+03 -3.41804809e+03 27 1.19142915e+03 1.59285288e+03 3.87081115e+02 | 1.19142915e+03 1.59285288e+03 3.87081115e+02 28 5.50562624e+02 -1.40013646e+03 -3.55817180e+02 | 5.50562624e+02 -1.40013646e+03 -3.55817180e+02 29 -8.67466695e+02 4.28185782e+03 3.38678415e+03 | -8.67466695e+02 4.28185782e+03 3.38678415e+03 30 -8.74525080e+02 -4.47457425e+03 -3.41804809e+03 | -8.74525080e+02 -4.47457425e+03 -3.41804809e+03 31 1.19142915e+03 1.59285288e+03 3.87081115e+02 | 1.19142915e+03 1.59285288e+03 3.87081115e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 6805.047719531156 2^p V(r_1,...,r_N) = 6805.047719531122 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.42565548e+03 4.59335196e+03 -1.73493050e+03 | 5.42565548e+03 4.59335196e+03 -1.73493050e+03 1 -4.27787223e+03 -3.79940491e+03 -2.06090836e+03 | -4.27787223e+03 -3.79940491e+03 -2.06090836e+03 2 -2.22979590e+03 7.58098265e+02 2.21377730e+03 | -2.22979590e+03 7.58098265e+02 2.21377730e+03 3 1.08201265e+03 -1.55204531e+03 1.58206156e+03 | 1.08201265e+03 -1.55204531e+03 1.58206156e+03 4 5.42565548e+03 4.59335196e+03 -1.73493050e+03 | 5.42565548e+03 4.59335196e+03 -1.73493050e+03 5 -4.27787223e+03 -3.79940491e+03 -2.06090836e+03 | -4.27787223e+03 -3.79940491e+03 -2.06090836e+03 6 -2.22979590e+03 7.58098265e+02 2.21377730e+03 | -2.22979590e+03 7.58098265e+02 2.21377730e+03 7 1.08201265e+03 -1.55204531e+03 1.58206156e+03 | 1.08201265e+03 -1.55204531e+03 1.58206156e+03 8 5.42565548e+03 4.59335196e+03 -1.73493050e+03 | 5.42565548e+03 4.59335196e+03 -1.73493050e+03 9 -4.27787223e+03 -3.79940491e+03 -2.06090836e+03 | -4.27787223e+03 -3.79940491e+03 -2.06090836e+03 10 -2.22979590e+03 7.58098265e+02 2.21377730e+03 | -2.22979590e+03 7.58098265e+02 2.21377730e+03 11 1.08201265e+03 -1.55204531e+03 1.58206156e+03 | 1.08201265e+03 -1.55204531e+03 1.58206156e+03 12 5.42565548e+03 4.59335196e+03 -1.73493050e+03 | 5.42565548e+03 4.59335196e+03 -1.73493050e+03 13 -4.27787223e+03 -3.79940491e+03 -2.06090836e+03 | -4.27787223e+03 -3.79940491e+03 -2.06090836e+03 14 -2.22979590e+03 7.58098265e+02 2.21377730e+03 | -2.22979590e+03 7.58098265e+02 2.21377730e+03 15 1.08201265e+03 -1.55204531e+03 1.58206156e+03 | 1.08201265e+03 -1.55204531e+03 1.58206156e+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)) = 8529.255170646287 2^p V(r_1,...,r_N) = 8529.2551706463 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.17011328e+03 -3.75852308e+03 -3.25016765e+03 | -2.17011328e+03 -3.75852308e+03 -3.25016765e+03 1 4.44071851e+03 2.44453084e+03 -4.53575306e+03 | 4.44071851e+03 2.44453084e+03 -4.53575306e+03 2 1.62570856e+03 -2.03153140e+03 2.10077187e+03 | 1.62570856e+03 -2.03153140e+03 2.10077187e+03 3 -3.89631379e+03 3.34552363e+03 5.68514884e+03 | -3.89631379e+03 3.34552363e+03 5.68514884e+03 4 -2.17011328e+03 -3.75852308e+03 -3.25016765e+03 | -2.17011328e+03 -3.75852308e+03 -3.25016765e+03 5 4.44071851e+03 2.44453084e+03 -4.53575306e+03 | 4.44071851e+03 2.44453084e+03 -4.53575306e+03 6 1.62570856e+03 -2.03153140e+03 2.10077187e+03 | 1.62570856e+03 -2.03153140e+03 2.10077187e+03 7 -3.89631379e+03 3.34552363e+03 5.68514884e+03 | -3.89631379e+03 3.34552363e+03 5.68514884e+03 8 -2.17011328e+03 -3.75852308e+03 -3.25016765e+03 | -2.17011328e+03 -3.75852308e+03 -3.25016765e+03 9 4.44071851e+03 2.44453084e+03 -4.53575306e+03 | 4.44071851e+03 2.44453084e+03 -4.53575306e+03 10 1.62570856e+03 -2.03153140e+03 2.10077187e+03 | 1.62570856e+03 -2.03153140e+03 2.10077187e+03 11 -3.89631379e+03 3.34552363e+03 5.68514884e+03 | -3.89631379e+03 3.34552363e+03 5.68514884e+03 12 -2.17011328e+03 -3.75852308e+03 -3.25016765e+03 | -2.17011328e+03 -3.75852308e+03 -3.25016765e+03 13 4.44071851e+03 2.44453084e+03 -4.53575306e+03 | 4.44071851e+03 2.44453084e+03 -4.53575306e+03 14 1.62570856e+03 -2.03153140e+03 2.10077187e+03 | 1.62570856e+03 -2.03153140e+03 2.10077187e+03 15 -3.89631379e+03 3.34552363e+03 5.68514884e+03 | -3.89631379e+03 3.34552363e+03 5.68514884e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 9076.343256279833 2^p V(r_1,...,r_N) = 9076.343256279832 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.66376593e+03 -4.30818601e+03 -4.64340250e+03 | -6.66376593e+03 -4.30818601e+03 -4.64340250e+03 1 5.86703658e+03 1.50922756e+04 -1.45371600e+04 | 5.86703658e+03 1.50922756e+04 -1.45371600e+04 2 5.59550341e+03 -1.33888551e+04 1.38469185e+04 | 5.59550341e+03 -1.33888551e+04 1.38469185e+04 3 -4.79877406e+03 2.60476544e+03 5.33364403e+03 | -4.79877406e+03 2.60476544e+03 5.33364403e+03 4 -6.66376593e+03 -4.30818601e+03 -4.64340250e+03 | -6.66376593e+03 -4.30818601e+03 -4.64340250e+03 5 5.86703658e+03 1.50922756e+04 -1.45371600e+04 | 5.86703658e+03 1.50922756e+04 -1.45371600e+04 6 5.59550341e+03 -1.33888551e+04 1.38469185e+04 | 5.59550341e+03 -1.33888551e+04 1.38469185e+04 7 -4.79877406e+03 2.60476544e+03 5.33364403e+03 | -4.79877406e+03 2.60476544e+03 5.33364403e+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)) = 4779.726170283404 2^p V(r_1,...,r_N) = 4779.726170283394 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.56865324e+03 1.39648816e+03 -4.17033977e+02 | -1.56865324e+03 1.39648816e+03 -4.17033977e+02 1 3.09415736e+03 -2.28455770e+03 -2.93865548e+03 | 3.09415736e+03 -2.28455770e+03 -2.93865548e+03 2 6.88116513e+02 1.72323239e+03 1.79155464e+03 | 6.88116513e+02 1.72323239e+03 1.79155464e+03 3 -2.21362064e+03 -8.35162851e+02 1.56413482e+03 | -2.21362064e+03 -8.35162851e+02 1.56413482e+03 4 -1.56865324e+03 1.39648816e+03 -4.17033977e+02 | -1.56865324e+03 1.39648816e+03 -4.17033977e+02 5 3.09415736e+03 -2.28455770e+03 -2.93865548e+03 | 3.09415736e+03 -2.28455770e+03 -2.93865548e+03 6 6.88116513e+02 1.72323239e+03 1.79155464e+03 | 6.88116513e+02 1.72323239e+03 1.79155464e+03 7 -2.21362064e+03 -8.35162851e+02 1.56413482e+03 | -2.21362064e+03 -8.35162851e+02 1.56413482e+03 8 -1.56865324e+03 1.39648816e+03 -4.17033977e+02 | -1.56865324e+03 1.39648816e+03 -4.17033977e+02 9 3.09415736e+03 -2.28455770e+03 -2.93865548e+03 | 3.09415736e+03 -2.28455770e+03 -2.93865548e+03 10 6.88116513e+02 1.72323239e+03 1.79155464e+03 | 6.88116513e+02 1.72323239e+03 1.79155464e+03 11 -2.21362064e+03 -8.35162851e+02 1.56413482e+03 | -2.21362064e+03 -8.35162851e+02 1.56413482e+03 12 -1.56865324e+03 1.39648816e+03 -4.17033977e+02 | -1.56865324e+03 1.39648816e+03 -4.17033977e+02 13 3.09415736e+03 -2.28455770e+03 -2.93865548e+03 | 3.09415736e+03 -2.28455770e+03 -2.93865548e+03 14 6.88116513e+02 1.72323239e+03 1.79155464e+03 | 6.88116513e+02 1.72323239e+03 1.79155464e+03 15 -2.21362064e+03 -8.35162851e+02 1.56413482e+03 | -2.21362064e+03 -8.35162851e+02 1.56413482e+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)) = 971.5595397287576 2^p V(r_1,...,r_N) = 971.5595397287574 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.54193714e+02 -4.51906250e+02 -4.08217749e+02 | -4.54193714e+02 -4.51906250e+02 -4.08217749e+02 1 3.43601778e+02 1.83041727e+03 -1.80342011e+03 | 3.43601778e+02 1.83041727e+03 -1.80342011e+03 2 2.72809688e+02 -1.63476016e+03 1.81941744e+03 | 2.72809688e+02 -1.63476016e+03 1.81941744e+03 3 -1.62217752e+02 2.56249143e+02 3.92220415e+02 | -1.62217752e+02 2.56249143e+02 3.92220415e+02 4 -4.54193714e+02 -4.51906250e+02 -4.08217749e+02 | -4.54193714e+02 -4.51906250e+02 -4.08217749e+02 5 3.43601778e+02 1.83041727e+03 -1.80342011e+03 | 3.43601778e+02 1.83041727e+03 -1.80342011e+03 6 2.72809688e+02 -1.63476016e+03 1.81941744e+03 | 2.72809688e+02 -1.63476016e+03 1.81941744e+03 7 -1.62217752e+02 2.56249143e+02 3.92220415e+02 | -1.62217752e+02 2.56249143e+02 3.92220415e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2423.8192641859896 2^p V(r_1,...,r_N) = 2423.8192641859905 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.28754657e+03 -2.10156688e+03 8.91218919e+02 | -2.28754657e+03 -2.10156688e+03 8.91218919e+02 1 2.24550609e+03 1.61129000e+03 -1.36781669e+03 | 2.24550609e+03 1.61129000e+03 -1.36781669e+03 2 2.02163585e+03 -5.81489312e+02 -1.24228743e+03 | 2.02163585e+03 -5.81489312e+02 -1.24228743e+03 3 -1.97959537e+03 1.07176619e+03 1.71888520e+03 | -1.97959537e+03 1.07176619e+03 1.71888520e+03 4 -2.28754657e+03 -2.10156688e+03 8.91218919e+02 | -2.28754657e+03 -2.10156688e+03 8.91218919e+02 5 2.24550609e+03 1.61129000e+03 -1.36781669e+03 | 2.24550609e+03 1.61129000e+03 -1.36781669e+03 6 2.02163585e+03 -5.81489312e+02 -1.24228743e+03 | 2.02163585e+03 -5.81489312e+02 -1.24228743e+03 7 -1.97959537e+03 1.07176619e+03 1.71888520e+03 | -1.97959537e+03 1.07176619e+03 1.71888520e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 5075716.799777233 2^p V(r_1,...,r_N) = 5075716.7997766305 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.61626300e+05 -4.77062837e+05 1.72642500e+05 | 5.61626300e+05 -4.77062837e+05 1.72642500e+05 1 -1.49483072e+06 6.74356160e+05 1.41348966e+06 | -1.49483072e+06 6.74356160e+05 1.41348966e+06 2 -4.12758609e+05 -6.94431357e+05 -5.04750026e+05 | -4.12758609e+05 -6.94431357e+05 -5.04750026e+05 3 1.34596303e+06 4.97138035e+05 -1.08138213e+06 | 1.34596303e+06 4.97138035e+05 -1.08138213e+06 4 5.61626300e+05 -4.77062837e+05 1.72642500e+05 | 5.61626300e+05 -4.77062837e+05 1.72642500e+05 5 -1.49483072e+06 6.74356160e+05 1.41348966e+06 | -1.49483072e+06 6.74356160e+05 1.41348966e+06 6 -4.12758609e+05 -6.94431357e+05 -5.04750026e+05 | -4.12758609e+05 -6.94431357e+05 -5.04750026e+05 7 1.34596303e+06 4.97138035e+05 -1.08138213e+06 | 1.34596303e+06 4.97138035e+05 -1.08138213e+06 8 5.61626300e+05 -4.77062837e+05 1.72642500e+05 | 5.61626300e+05 -4.77062837e+05 1.72642500e+05 9 -1.49483072e+06 6.74356160e+05 1.41348966e+06 | -1.49483072e+06 6.74356160e+05 1.41348966e+06 10 -4.12758609e+05 -6.94431357e+05 -5.04750026e+05 | -4.12758609e+05 -6.94431357e+05 -5.04750026e+05 11 1.34596303e+06 4.97138035e+05 -1.08138213e+06 | 1.34596303e+06 4.97138035e+05 -1.08138213e+06 12 5.61626300e+05 -4.77062837e+05 1.72642500e+05 | 5.61626300e+05 -4.77062837e+05 1.72642500e+05 13 -1.49483072e+06 6.74356160e+05 1.41348966e+06 | -1.49483072e+06 6.74356160e+05 1.41348966e+06 14 -4.12758609e+05 -6.94431357e+05 -5.04750026e+05 | -4.12758609e+05 -6.94431357e+05 -5.04750026e+05 15 1.34596303e+06 4.97138035e+05 -1.08138213e+06 | 1.34596303e+06 4.97138035e+05 -1.08138213e+06 16 5.61626300e+05 -4.77062837e+05 1.72642500e+05 | 5.61626300e+05 -4.77062837e+05 1.72642500e+05 17 -1.49483072e+06 6.74356160e+05 1.41348966e+06 | -1.49483072e+06 6.74356160e+05 1.41348966e+06 18 -4.12758609e+05 -6.94431357e+05 -5.04750026e+05 | -4.12758609e+05 -6.94431357e+05 -5.04750026e+05 19 1.34596303e+06 4.97138035e+05 -1.08138213e+06 | 1.34596303e+06 4.97138035e+05 -1.08138213e+06 20 5.61626300e+05 -4.77062837e+05 1.72642500e+05 | 5.61626300e+05 -4.77062837e+05 1.72642500e+05 21 -1.49483072e+06 6.74356160e+05 1.41348966e+06 | -1.49483072e+06 6.74356160e+05 1.41348966e+06 22 -4.12758609e+05 -6.94431357e+05 -5.04750026e+05 | -4.12758609e+05 -6.94431357e+05 -5.04750026e+05 23 1.34596303e+06 4.97138035e+05 -1.08138213e+06 | 1.34596303e+06 4.97138035e+05 -1.08138213e+06 24 5.61626300e+05 -4.77062837e+05 1.72642500e+05 | 5.61626300e+05 -4.77062837e+05 1.72642500e+05 25 -1.49483072e+06 6.74356160e+05 1.41348966e+06 | -1.49483072e+06 6.74356160e+05 1.41348966e+06 26 -4.12758609e+05 -6.94431357e+05 -5.04750026e+05 | -4.12758609e+05 -6.94431357e+05 -5.04750026e+05 27 1.34596303e+06 4.97138035e+05 -1.08138213e+06 | 1.34596303e+06 4.97138035e+05 -1.08138213e+06 28 5.61626300e+05 -4.77062837e+05 1.72642500e+05 | 5.61626300e+05 -4.77062837e+05 1.72642500e+05 29 -1.49483072e+06 6.74356160e+05 1.41348966e+06 | -1.49483072e+06 6.74356160e+05 1.41348966e+06 30 -4.12758609e+05 -6.94431357e+05 -5.04750026e+05 | -4.12758609e+05 -6.94431357e+05 -5.04750026e+05 31 1.34596303e+06 4.97138035e+05 -1.08138213e+06 | 1.34596303e+06 4.97138035e+05 -1.08138213e+06 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1826943.6337505688 2^p V(r_1,...,r_N) = 1826943.6337505558 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.62474215e+05 -2.60209147e+05 -4.43905459e+05 | -5.62474215e+05 -2.60209147e+05 -4.43905459e+05 1 2.27701458e+05 8.89888415e+05 -9.93390768e+05 | 2.27701458e+05 8.89888415e+05 -9.93390768e+05 2 7.37321044e+05 -9.73964507e+05 1.12640059e+06 | 7.37321044e+05 -9.73964507e+05 1.12640059e+06 3 -4.02548287e+05 3.44285239e+05 3.10895640e+05 | -4.02548287e+05 3.44285239e+05 3.10895640e+05 4 -5.62474215e+05 -2.60209147e+05 -4.43905459e+05 | -5.62474215e+05 -2.60209147e+05 -4.43905459e+05 5 2.27701458e+05 8.89888415e+05 -9.93390768e+05 | 2.27701458e+05 8.89888415e+05 -9.93390768e+05 6 7.37321044e+05 -9.73964507e+05 1.12640059e+06 | 7.37321044e+05 -9.73964507e+05 1.12640059e+06 7 -4.02548287e+05 3.44285239e+05 3.10895640e+05 | -4.02548287e+05 3.44285239e+05 3.10895640e+05 8 -5.62474215e+05 -2.60209147e+05 -4.43905459e+05 | -5.62474215e+05 -2.60209147e+05 -4.43905459e+05 9 2.27701458e+05 8.89888415e+05 -9.93390768e+05 | 2.27701458e+05 8.89888415e+05 -9.93390768e+05 10 7.37321044e+05 -9.73964507e+05 1.12640059e+06 | 7.37321044e+05 -9.73964507e+05 1.12640059e+06 11 -4.02548287e+05 3.44285239e+05 3.10895640e+05 | -4.02548287e+05 3.44285239e+05 3.10895640e+05 12 -5.62474215e+05 -2.60209147e+05 -4.43905459e+05 | -5.62474215e+05 -2.60209147e+05 -4.43905459e+05 13 2.27701458e+05 8.89888415e+05 -9.93390768e+05 | 2.27701458e+05 8.89888415e+05 -9.93390768e+05 14 7.37321044e+05 -9.73964507e+05 1.12640059e+06 | 7.37321044e+05 -9.73964507e+05 1.12640059e+06 15 -4.02548287e+05 3.44285239e+05 3.10895640e+05 | -4.02548287e+05 3.44285239e+05 3.10895640e+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)) = 3206198.3989464897 2^p V(r_1,...,r_N) = 3206198.3989465088 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.99219930e+05 -2.86880919e+06 2.85855918e+06 | -1.99219930e+05 -2.86880919e+06 2.85855918e+06 1 6.61142993e+05 8.32007441e+05 2.18865783e+05 | 6.61142993e+05 8.32007441e+05 2.18865783e+05 2 1.91750150e+05 -3.74405582e+05 -3.00459368e+05 | 1.91750150e+05 -3.74405582e+05 -3.00459368e+05 3 -6.53673213e+05 2.41120733e+06 -2.77696559e+06 | -6.53673213e+05 2.41120733e+06 -2.77696559e+06 4 -1.99219930e+05 -2.86880919e+06 2.85855918e+06 | -1.99219930e+05 -2.86880919e+06 2.85855918e+06 5 6.61142993e+05 8.32007441e+05 2.18865783e+05 | 6.61142993e+05 8.32007441e+05 2.18865783e+05 6 1.91750150e+05 -3.74405582e+05 -3.00459368e+05 | 1.91750150e+05 -3.74405582e+05 -3.00459368e+05 7 -6.53673213e+05 2.41120733e+06 -2.77696559e+06 | -6.53673213e+05 2.41120733e+06 -2.77696559e+06 8 -1.99219930e+05 -2.86880919e+06 2.85855918e+06 | -1.99219930e+05 -2.86880919e+06 2.85855918e+06 9 6.61142993e+05 8.32007441e+05 2.18865783e+05 | 6.61142993e+05 8.32007441e+05 2.18865783e+05 10 1.91750150e+05 -3.74405582e+05 -3.00459368e+05 | 1.91750150e+05 -3.74405582e+05 -3.00459368e+05 11 -6.53673213e+05 2.41120733e+06 -2.77696559e+06 | -6.53673213e+05 2.41120733e+06 -2.77696559e+06 12 -1.99219930e+05 -2.86880919e+06 2.85855918e+06 | -1.99219930e+05 -2.86880919e+06 2.85855918e+06 13 6.61142993e+05 8.32007441e+05 2.18865783e+05 | 6.61142993e+05 8.32007441e+05 2.18865783e+05 14 1.91750150e+05 -3.74405582e+05 -3.00459368e+05 | 1.91750150e+05 -3.74405582e+05 -3.00459368e+05 15 -6.53673213e+05 2.41120733e+06 -2.77696559e+06 | -6.53673213e+05 2.41120733e+06 -2.77696559e+06 ------------------------------------------------------------------------------------------------------------------------ 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)) = 798695.1868256101 2^p V(r_1,...,r_N) = 798695.1868256093 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.88803759e+05 -5.64762815e+05 -3.49176596e+05 | -6.88803759e+05 -5.64762815e+05 -3.49176596e+05 1 5.19056148e+05 1.11802089e+06 -8.28284425e+05 | 5.19056148e+05 1.11802089e+06 -8.28284425e+05 2 3.12368602e+05 -7.64631499e+05 1.07796105e+06 | 3.12368602e+05 -7.64631499e+05 1.07796105e+06 3 -1.42620991e+05 2.11373423e+05 9.94999710e+04 | -1.42620991e+05 2.11373423e+05 9.94999710e+04 4 -6.88803759e+05 -5.64762815e+05 -3.49176596e+05 | -6.88803759e+05 -5.64762815e+05 -3.49176596e+05 5 5.19056148e+05 1.11802089e+06 -8.28284425e+05 | 5.19056148e+05 1.11802089e+06 -8.28284425e+05 6 3.12368602e+05 -7.64631499e+05 1.07796105e+06 | 3.12368602e+05 -7.64631499e+05 1.07796105e+06 7 -1.42620991e+05 2.11373423e+05 9.94999710e+04 | -1.42620991e+05 2.11373423e+05 9.94999710e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2532447.2490552734 2^p V(r_1,...,r_N) = 2532447.2490552706 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.58817009e+05 -6.47864629e+05 -6.31240014e+05 | -3.58817009e+05 -6.47864629e+05 -6.31240014e+05 1 3.36069941e+05 -1.30895207e+06 1.25728655e+06 | 3.36069941e+05 -1.30895207e+06 1.25728655e+06 2 4.56464999e+05 1.22038367e+06 -1.10210797e+06 | 4.56464999e+05 1.22038367e+06 -1.10210797e+06 3 -4.33717932e+05 7.36433031e+05 4.76061428e+05 | -4.33717932e+05 7.36433031e+05 4.76061428e+05 4 -3.58817009e+05 -6.47864629e+05 -6.31240014e+05 | -3.58817009e+05 -6.47864629e+05 -6.31240014e+05 5 3.36069941e+05 -1.30895207e+06 1.25728655e+06 | 3.36069941e+05 -1.30895207e+06 1.25728655e+06 6 4.56464999e+05 1.22038367e+06 -1.10210797e+06 | 4.56464999e+05 1.22038367e+06 -1.10210797e+06 7 -4.33717932e+05 7.36433031e+05 4.76061428e+05 | -4.33717932e+05 7.36433031e+05 4.76061428e+05 8 -3.58817009e+05 -6.47864629e+05 -6.31240014e+05 | -3.58817009e+05 -6.47864629e+05 -6.31240014e+05 9 3.36069941e+05 -1.30895207e+06 1.25728655e+06 | 3.36069941e+05 -1.30895207e+06 1.25728655e+06 10 4.56464999e+05 1.22038367e+06 -1.10210797e+06 | 4.56464999e+05 1.22038367e+06 -1.10210797e+06 11 -4.33717932e+05 7.36433031e+05 4.76061428e+05 | -4.33717932e+05 7.36433031e+05 4.76061428e+05 12 -3.58817009e+05 -6.47864629e+05 -6.31240014e+05 | -3.58817009e+05 -6.47864629e+05 -6.31240014e+05 13 3.36069941e+05 -1.30895207e+06 1.25728655e+06 | 3.36069941e+05 -1.30895207e+06 1.25728655e+06 14 4.56464999e+05 1.22038367e+06 -1.10210797e+06 | 4.56464999e+05 1.22038367e+06 -1.10210797e+06 15 -4.33717932e+05 7.36433031e+05 4.76061428e+05 | -4.33717932e+05 7.36433031e+05 4.76061428e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 385704.6276217285 2^p V(r_1,...,r_N) = 385704.6276217281 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.95011305e+05 7.96514951e+04 -2.14070043e+05 | -1.95011305e+05 7.96514951e+04 -2.14070043e+05 1 4.40612286e+05 -4.88958966e+04 -3.54343513e+05 | 4.40612286e+05 -4.88958966e+04 -3.54343513e+05 2 1.20037521e+05 8.80856144e+04 1.10453324e+05 | 1.20037521e+05 8.80856144e+04 1.10453324e+05 3 -3.65638502e+05 -1.18841213e+05 4.57960232e+05 | -3.65638502e+05 -1.18841213e+05 4.57960232e+05 4 -1.95011305e+05 7.96514951e+04 -2.14070043e+05 | -1.95011305e+05 7.96514951e+04 -2.14070043e+05 5 4.40612286e+05 -4.88958966e+04 -3.54343513e+05 | 4.40612286e+05 -4.88958966e+04 -3.54343513e+05 6 1.20037521e+05 8.80856144e+04 1.10453324e+05 | 1.20037521e+05 8.80856144e+04 1.10453324e+05 7 -3.65638502e+05 -1.18841213e+05 4.57960232e+05 | -3.65638502e+05 -1.18841213e+05 4.57960232e+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)) = 369533.97033856896 2^p V(r_1,...,r_N) = 369533.9703385687 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.39877889e+05 -1.08316336e+05 4.06062447e+05 | -5.39877889e+05 -1.08316336e+05 4.06062447e+05 1 1.63794871e+05 1.40309794e+05 -6.68348830e+03 | 1.63794871e+05 1.40309794e+05 -6.68348830e+03 2 5.06463635e+05 -1.56371384e+05 -4.41373769e+05 | 5.06463635e+05 -1.56371384e+05 -4.41373769e+05 3 -1.30380617e+05 1.24377926e+05 4.19948097e+04 | -1.30380617e+05 1.24377926e+05 4.19948097e+04 4 -5.39877889e+05 -1.08316336e+05 4.06062447e+05 | -5.39877889e+05 -1.08316336e+05 4.06062447e+05 5 1.63794871e+05 1.40309794e+05 -6.68348830e+03 | 1.63794871e+05 1.40309794e+05 -6.68348830e+03 6 5.06463635e+05 -1.56371384e+05 -4.41373769e+05 | 5.06463635e+05 -1.56371384e+05 -4.41373769e+05 7 -1.30380617e+05 1.24377926e+05 4.19948097e+04 | -1.30380617e+05 1.24377926e+05 4.19948097e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 7620.633400248007 2^p V(r_1,...,r_N) = 7620.633400248125 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.44383734e+02 7.71112022e+02 -2.95608285e+02 | 5.44383734e+02 7.71112022e+02 -2.95608285e+02 1 -2.71737842e+03 -7.95009900e+02 -2.30101710e+03 | -2.71737842e+03 -7.95009900e+02 -2.30101710e+03 2 -6.79923237e+02 9.69669304e+02 -1.61263679e+02 | -6.79923237e+02 9.69669304e+02 -1.61263679e+02 3 2.85291792e+03 -9.45771426e+02 2.75788906e+03 | 2.85291792e+03 -9.45771426e+02 2.75788906e+03 4 5.44383734e+02 7.71112022e+02 -2.95608285e+02 | 5.44383734e+02 7.71112022e+02 -2.95608285e+02 5 -2.71737842e+03 -7.95009900e+02 -2.30101710e+03 | -2.71737842e+03 -7.95009900e+02 -2.30101710e+03 6 -6.79923237e+02 9.69669304e+02 -1.61263679e+02 | -6.79923237e+02 9.69669304e+02 -1.61263679e+02 7 2.85291792e+03 -9.45771426e+02 2.75788906e+03 | 2.85291792e+03 -9.45771426e+02 2.75788906e+03 8 5.44383734e+02 7.71112022e+02 -2.95608285e+02 | 5.44383734e+02 7.71112022e+02 -2.95608285e+02 9 -2.71737842e+03 -7.95009900e+02 -2.30101710e+03 | -2.71737842e+03 -7.95009900e+02 -2.30101710e+03 10 -6.79923237e+02 9.69669304e+02 -1.61263679e+02 | -6.79923237e+02 9.69669304e+02 -1.61263679e+02 11 2.85291792e+03 -9.45771426e+02 2.75788906e+03 | 2.85291792e+03 -9.45771426e+02 2.75788906e+03 12 5.44383734e+02 7.71112022e+02 -2.95608285e+02 | 5.44383734e+02 7.71112022e+02 -2.95608285e+02 13 -2.71737842e+03 -7.95009900e+02 -2.30101710e+03 | -2.71737842e+03 -7.95009900e+02 -2.30101710e+03 14 -6.79923237e+02 9.69669304e+02 -1.61263679e+02 | -6.79923237e+02 9.69669304e+02 -1.61263679e+02 15 2.85291792e+03 -9.45771426e+02 2.75788906e+03 | 2.85291792e+03 -9.45771426e+02 2.75788906e+03 16 5.44383734e+02 7.71112022e+02 -2.95608285e+02 | 5.44383734e+02 7.71112022e+02 -2.95608285e+02 17 -2.71737842e+03 -7.95009900e+02 -2.30101710e+03 | -2.71737842e+03 -7.95009900e+02 -2.30101710e+03 18 -6.79923237e+02 9.69669304e+02 -1.61263679e+02 | -6.79923237e+02 9.69669304e+02 -1.61263679e+02 19 2.85291792e+03 -9.45771426e+02 2.75788906e+03 | 2.85291792e+03 -9.45771426e+02 2.75788906e+03 20 5.44383734e+02 7.71112022e+02 -2.95608285e+02 | 5.44383734e+02 7.71112022e+02 -2.95608285e+02 21 -2.71737842e+03 -7.95009900e+02 -2.30101710e+03 | -2.71737842e+03 -7.95009900e+02 -2.30101710e+03 22 -6.79923237e+02 9.69669304e+02 -1.61263679e+02 | -6.79923237e+02 9.69669304e+02 -1.61263679e+02 23 2.85291792e+03 -9.45771426e+02 2.75788906e+03 | 2.85291792e+03 -9.45771426e+02 2.75788906e+03 24 5.44383734e+02 7.71112022e+02 -2.95608285e+02 | 5.44383734e+02 7.71112022e+02 -2.95608285e+02 25 -2.71737842e+03 -7.95009900e+02 -2.30101710e+03 | -2.71737842e+03 -7.95009900e+02 -2.30101710e+03 26 -6.79923237e+02 9.69669304e+02 -1.61263679e+02 | -6.79923237e+02 9.69669304e+02 -1.61263679e+02 27 2.85291792e+03 -9.45771426e+02 2.75788906e+03 | 2.85291792e+03 -9.45771426e+02 2.75788906e+03 28 5.44383734e+02 7.71112022e+02 -2.95608285e+02 | 5.44383734e+02 7.71112022e+02 -2.95608285e+02 29 -2.71737842e+03 -7.95009900e+02 -2.30101710e+03 | -2.71737842e+03 -7.95009900e+02 -2.30101710e+03 30 -6.79923237e+02 9.69669304e+02 -1.61263679e+02 | -6.79923237e+02 9.69669304e+02 -1.61263679e+02 31 2.85291792e+03 -9.45771426e+02 2.75788906e+03 | 2.85291792e+03 -9.45771426e+02 2.75788906e+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)) = 8208.901271068044 2^p V(r_1,...,r_N) = 8208.901271068053 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.98365193e+03 -3.33203408e+03 -4.43740532e+03 | -2.98365193e+03 -3.33203408e+03 -4.43740532e+03 1 1.57798578e+03 9.87176453e+02 -1.74939164e+03 | 1.57798578e+03 9.87176453e+02 -1.74939164e+03 2 4.34755607e+03 -4.19954035e+03 1.17338047e+03 | 4.34755607e+03 -4.19954035e+03 1.17338047e+03 3 -2.94188992e+03 6.54439798e+03 5.01341649e+03 | -2.94188992e+03 6.54439798e+03 5.01341649e+03 4 -2.98365193e+03 -3.33203408e+03 -4.43740532e+03 | -2.98365193e+03 -3.33203408e+03 -4.43740532e+03 5 1.57798578e+03 9.87176453e+02 -1.74939164e+03 | 1.57798578e+03 9.87176453e+02 -1.74939164e+03 6 4.34755607e+03 -4.19954035e+03 1.17338047e+03 | 4.34755607e+03 -4.19954035e+03 1.17338047e+03 7 -2.94188992e+03 6.54439798e+03 5.01341649e+03 | -2.94188992e+03 6.54439798e+03 5.01341649e+03 8 -2.98365193e+03 -3.33203408e+03 -4.43740532e+03 | -2.98365193e+03 -3.33203408e+03 -4.43740532e+03 9 1.57798578e+03 9.87176453e+02 -1.74939164e+03 | 1.57798578e+03 9.87176453e+02 -1.74939164e+03 10 4.34755607e+03 -4.19954035e+03 1.17338047e+03 | 4.34755607e+03 -4.19954035e+03 1.17338047e+03 11 -2.94188992e+03 6.54439798e+03 5.01341649e+03 | -2.94188992e+03 6.54439798e+03 5.01341649e+03 12 -2.98365193e+03 -3.33203408e+03 -4.43740532e+03 | -2.98365193e+03 -3.33203408e+03 -4.43740532e+03 13 1.57798578e+03 9.87176453e+02 -1.74939164e+03 | 1.57798578e+03 9.87176453e+02 -1.74939164e+03 14 4.34755607e+03 -4.19954035e+03 1.17338047e+03 | 4.34755607e+03 -4.19954035e+03 1.17338047e+03 15 -2.94188992e+03 6.54439798e+03 5.01341649e+03 | -2.94188992e+03 6.54439798e+03 5.01341649e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 10334.130761461822 2^p V(r_1,...,r_N) = 10334.130761461794 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.45089901e+02 -5.89619414e+03 -5.88018041e+03 | -2.45089901e+02 -5.89619414e+03 -5.88018041e+03 1 -5.35066420e+03 4.04549476e+03 -2.78953416e+03 | -5.35066420e+03 4.04549476e+03 -2.78953416e+03 2 4.99703775e+03 -1.61065240e+03 5.39546528e+03 | 4.99703775e+03 -1.61065240e+03 5.39546528e+03 3 5.98716350e+02 3.46135178e+03 3.27424929e+03 | 5.98716350e+02 3.46135178e+03 3.27424929e+03 4 -2.45089901e+02 -5.89619414e+03 -5.88018041e+03 | -2.45089901e+02 -5.89619414e+03 -5.88018041e+03 5 -5.35066420e+03 4.04549476e+03 -2.78953416e+03 | -5.35066420e+03 4.04549476e+03 -2.78953416e+03 6 4.99703775e+03 -1.61065240e+03 5.39546528e+03 | 4.99703775e+03 -1.61065240e+03 5.39546528e+03 7 5.98716350e+02 3.46135178e+03 3.27424929e+03 | 5.98716350e+02 3.46135178e+03 3.27424929e+03 8 -2.45089901e+02 -5.89619414e+03 -5.88018041e+03 | -2.45089901e+02 -5.89619414e+03 -5.88018041e+03 9 -5.35066420e+03 4.04549476e+03 -2.78953416e+03 | -5.35066420e+03 4.04549476e+03 -2.78953416e+03 10 4.99703775e+03 -1.61065240e+03 5.39546528e+03 | 4.99703775e+03 -1.61065240e+03 5.39546528e+03 11 5.98716350e+02 3.46135178e+03 3.27424929e+03 | 5.98716350e+02 3.46135178e+03 3.27424929e+03 12 -2.45089901e+02 -5.89619414e+03 -5.88018041e+03 | -2.45089901e+02 -5.89619414e+03 -5.88018041e+03 13 -5.35066420e+03 4.04549476e+03 -2.78953416e+03 | -5.35066420e+03 4.04549476e+03 -2.78953416e+03 14 4.99703775e+03 -1.61065240e+03 5.39546528e+03 | 4.99703775e+03 -1.61065240e+03 5.39546528e+03 15 5.98716350e+02 3.46135178e+03 3.27424929e+03 | 5.98716350e+02 3.46135178e+03 3.27424929e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 382.2488222482563 2^p V(r_1,...,r_N) = 382.24882224825603 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.07723072e+02 -4.28690912e+02 -4.39563801e+02 | 5.07723072e+02 -4.28690912e+02 -4.39563801e+02 1 -2.52042457e+02 4.64102901e+02 -2.01095759e+02 | -2.52042457e+02 4.64102901e+02 -2.01095759e+02 2 -3.77148287e+02 -2.32630859e+02 4.67043432e+02 | -3.77148287e+02 -2.32630859e+02 4.67043432e+02 3 1.21467671e+02 1.97218870e+02 1.73616128e+02 | 1.21467671e+02 1.97218870e+02 1.73616128e+02 4 5.07723072e+02 -4.28690912e+02 -4.39563801e+02 | 5.07723072e+02 -4.28690912e+02 -4.39563801e+02 5 -2.52042457e+02 4.64102901e+02 -2.01095759e+02 | -2.52042457e+02 4.64102901e+02 -2.01095759e+02 6 -3.77148287e+02 -2.32630859e+02 4.67043432e+02 | -3.77148287e+02 -2.32630859e+02 4.67043432e+02 7 1.21467671e+02 1.97218870e+02 1.73616128e+02 | 1.21467671e+02 1.97218870e+02 1.73616128e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 4007.952794652859 2^p V(r_1,...,r_N) = 4007.9527946528524 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.20475678e+03 -3.10719060e+02 2.46613101e+03 | -2.20475678e+03 -3.10719060e+02 2.46613101e+03 1 1.27426274e+03 -8.50707304e+02 1.07458557e+03 | 1.27426274e+03 -8.50707304e+02 1.07458557e+03 2 2.13019430e+03 4.63045775e+02 -2.14532658e+03 | 2.13019430e+03 4.63045775e+02 -2.14532658e+03 3 -1.19970026e+03 6.98380589e+02 -1.39539000e+03 | -1.19970026e+03 6.98380589e+02 -1.39539000e+03 4 -2.20475678e+03 -3.10719060e+02 2.46613101e+03 | -2.20475678e+03 -3.10719060e+02 2.46613101e+03 5 1.27426274e+03 -8.50707304e+02 1.07458557e+03 | 1.27426274e+03 -8.50707304e+02 1.07458557e+03 6 2.13019430e+03 4.63045775e+02 -2.14532658e+03 | 2.13019430e+03 4.63045775e+02 -2.14532658e+03 7 -1.19970026e+03 6.98380589e+02 -1.39539000e+03 | -1.19970026e+03 6.98380589e+02 -1.39539000e+03 8 -2.20475678e+03 -3.10719060e+02 2.46613101e+03 | -2.20475678e+03 -3.10719060e+02 2.46613101e+03 9 1.27426274e+03 -8.50707304e+02 1.07458557e+03 | 1.27426274e+03 -8.50707304e+02 1.07458557e+03 10 2.13019430e+03 4.63045775e+02 -2.14532658e+03 | 2.13019430e+03 4.63045775e+02 -2.14532658e+03 11 -1.19970026e+03 6.98380589e+02 -1.39539000e+03 | -1.19970026e+03 6.98380589e+02 -1.39539000e+03 12 -2.20475678e+03 -3.10719060e+02 2.46613101e+03 | -2.20475678e+03 -3.10719060e+02 2.46613101e+03 13 1.27426274e+03 -8.50707304e+02 1.07458557e+03 | 1.27426274e+03 -8.50707304e+02 1.07458557e+03 14 2.13019430e+03 4.63045775e+02 -2.14532658e+03 | 2.13019430e+03 4.63045775e+02 -2.14532658e+03 15 -1.19970026e+03 6.98380589e+02 -1.39539000e+03 | -1.19970026e+03 6.98380589e+02 -1.39539000e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 15547.228377842977 2^p V(r_1,...,r_N) = 15547.228377842992 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.61726767e+04 -2.30811526e+04 -2.51355052e+04 | -1.61726767e+04 -2.30811526e+04 -2.51355052e+04 1 1.47725707e+04 1.15108199e+04 -5.10018409e+03 | 1.47725707e+04 1.15108199e+04 -5.10018409e+03 2 1.12852227e+04 -1.06023897e+04 1.25037164e+04 | 1.12852227e+04 -1.06023897e+04 1.25037164e+04 3 -9.88511667e+03 2.21727224e+04 1.77319730e+04 | -9.88511667e+03 2.21727224e+04 1.77319730e+04 4 -1.61726767e+04 -2.30811526e+04 -2.51355052e+04 | -1.61726767e+04 -2.30811526e+04 -2.51355052e+04 5 1.47725707e+04 1.15108199e+04 -5.10018409e+03 | 1.47725707e+04 1.15108199e+04 -5.10018409e+03 6 1.12852227e+04 -1.06023897e+04 1.25037164e+04 | 1.12852227e+04 -1.06023897e+04 1.25037164e+04 7 -9.88511667e+03 2.21727224e+04 1.77319730e+04 | -9.88511667e+03 2.21727224e+04 1.77319730e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 14543.159844183963 2^p V(r_1,...,r_N) = 14543.15984418398 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.16179966e+04 -3.34237885e+04 5.74628211e+02 | -3.16179966e+04 -3.34237885e+04 5.74628211e+02 1 3.08596362e+04 3.48525300e+04 -4.53423967e+03 | 3.08596362e+04 3.48525300e+04 -4.53423967e+03 2 6.81222489e+03 -6.06259205e+03 3.90176675e+03 | 6.81222489e+03 -6.06259205e+03 3.90176675e+03 3 -6.05386451e+03 4.63385046e+03 5.78447121e+01 | -6.05386451e+03 4.63385046e+03 5.78447121e+01 4 -3.16179966e+04 -3.34237885e+04 5.74628211e+02 | -3.16179966e+04 -3.34237885e+04 5.74628211e+02 5 3.08596362e+04 3.48525300e+04 -4.53423967e+03 | 3.08596362e+04 3.48525300e+04 -4.53423967e+03 6 6.81222489e+03 -6.06259205e+03 3.90176675e+03 | 6.81222489e+03 -6.06259205e+03 3.90176675e+03 7 -6.05386451e+03 4.63385046e+03 5.78447121e+01 | -6.05386451e+03 4.63385046e+03 5.78447121e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 55376.752525213604 2^p V(r_1,...,r_N) = 55376.75252521432 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.87863714e+03 -9.60833957e+03 1.50933707e+03 | 1.87863714e+03 -9.60833957e+03 1.50933707e+03 1 -2.35230354e+03 1.11626506e+04 -1.87020011e+03 | -2.35230354e+03 1.11626506e+04 -1.87020011e+03 2 6.66174205e+03 -8.96806995e+03 -1.71609352e+03 | 6.66174205e+03 -8.96806995e+03 -1.71609352e+03 3 -6.18807565e+03 7.41375887e+03 2.07695656e+03 | -6.18807565e+03 7.41375887e+03 2.07695656e+03 4 1.87863714e+03 -9.60833957e+03 1.50933707e+03 | 1.87863714e+03 -9.60833957e+03 1.50933707e+03 5 -2.35230354e+03 1.11626506e+04 -1.87020011e+03 | -2.35230354e+03 1.11626506e+04 -1.87020011e+03 6 6.66174205e+03 -8.96806995e+03 -1.71609352e+03 | 6.66174205e+03 -8.96806995e+03 -1.71609352e+03 7 -6.18807565e+03 7.41375887e+03 2.07695656e+03 | -6.18807565e+03 7.41375887e+03 2.07695656e+03 8 1.87863714e+03 -9.60833957e+03 1.50933707e+03 | 1.87863714e+03 -9.60833957e+03 1.50933707e+03 9 -2.35230354e+03 1.11626506e+04 -1.87020011e+03 | -2.35230354e+03 1.11626506e+04 -1.87020011e+03 10 6.66174205e+03 -8.96806995e+03 -1.71609352e+03 | 6.66174205e+03 -8.96806995e+03 -1.71609352e+03 11 -6.18807565e+03 7.41375887e+03 2.07695656e+03 | -6.18807565e+03 7.41375887e+03 2.07695656e+03 12 1.87863714e+03 -9.60833957e+03 1.50933707e+03 | 1.87863714e+03 -9.60833957e+03 1.50933707e+03 13 -2.35230354e+03 1.11626506e+04 -1.87020011e+03 | -2.35230354e+03 1.11626506e+04 -1.87020011e+03 14 6.66174205e+03 -8.96806995e+03 -1.71609352e+03 | 6.66174205e+03 -8.96806995e+03 -1.71609352e+03 15 -6.18807565e+03 7.41375887e+03 2.07695656e+03 | -6.18807565e+03 7.41375887e+03 2.07695656e+03 16 1.87863714e+03 -9.60833957e+03 1.50933707e+03 | 1.87863714e+03 -9.60833957e+03 1.50933707e+03 17 -2.35230354e+03 1.11626506e+04 -1.87020011e+03 | -2.35230354e+03 1.11626506e+04 -1.87020011e+03 18 6.66174205e+03 -8.96806995e+03 -1.71609352e+03 | 6.66174205e+03 -8.96806995e+03 -1.71609352e+03 19 -6.18807565e+03 7.41375887e+03 2.07695656e+03 | -6.18807565e+03 7.41375887e+03 2.07695656e+03 20 1.87863714e+03 -9.60833957e+03 1.50933707e+03 | 1.87863714e+03 -9.60833957e+03 1.50933707e+03 21 -2.35230354e+03 1.11626506e+04 -1.87020011e+03 | -2.35230354e+03 1.11626506e+04 -1.87020011e+03 22 6.66174205e+03 -8.96806995e+03 -1.71609352e+03 | 6.66174205e+03 -8.96806995e+03 -1.71609352e+03 23 -6.18807565e+03 7.41375887e+03 2.07695656e+03 | -6.18807565e+03 7.41375887e+03 2.07695656e+03 24 1.87863714e+03 -9.60833957e+03 1.50933707e+03 | 1.87863714e+03 -9.60833957e+03 1.50933707e+03 25 -2.35230354e+03 1.11626506e+04 -1.87020011e+03 | -2.35230354e+03 1.11626506e+04 -1.87020011e+03 26 6.66174205e+03 -8.96806995e+03 -1.71609352e+03 | 6.66174205e+03 -8.96806995e+03 -1.71609352e+03 27 -6.18807565e+03 7.41375887e+03 2.07695656e+03 | -6.18807565e+03 7.41375887e+03 2.07695656e+03 28 1.87863714e+03 -9.60833957e+03 1.50933707e+03 | 1.87863714e+03 -9.60833957e+03 1.50933707e+03 29 -2.35230354e+03 1.11626506e+04 -1.87020011e+03 | -2.35230354e+03 1.11626506e+04 -1.87020011e+03 30 6.66174205e+03 -8.96806995e+03 -1.71609352e+03 | 6.66174205e+03 -8.96806995e+03 -1.71609352e+03 31 -6.18807565e+03 7.41375887e+03 2.07695656e+03 | -6.18807565e+03 7.41375887e+03 2.07695656e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 29291.971716847944 2^p V(r_1,...,r_N) = 29291.971716847806 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.43230647e+03 -2.93928666e+03 -5.89085430e+03 | -8.43230647e+03 -2.93928666e+03 -5.89085430e+03 1 6.97252128e+03 1.05238943e+04 -1.41726153e+04 | 6.97252128e+03 1.05238943e+04 -1.41726153e+04 2 1.96527735e+03 -1.33988422e+04 1.33861614e+04 | 1.96527735e+03 -1.33988422e+04 1.33861614e+04 3 -5.05492152e+02 5.81423450e+03 6.67730825e+03 | -5.05492152e+02 5.81423450e+03 6.67730825e+03 4 -8.43230647e+03 -2.93928666e+03 -5.89085430e+03 | -8.43230647e+03 -2.93928666e+03 -5.89085430e+03 5 6.97252128e+03 1.05238943e+04 -1.41726153e+04 | 6.97252128e+03 1.05238943e+04 -1.41726153e+04 6 1.96527735e+03 -1.33988422e+04 1.33861614e+04 | 1.96527735e+03 -1.33988422e+04 1.33861614e+04 7 -5.05492152e+02 5.81423450e+03 6.67730825e+03 | -5.05492152e+02 5.81423450e+03 6.67730825e+03 8 -8.43230647e+03 -2.93928666e+03 -5.89085430e+03 | -8.43230647e+03 -2.93928666e+03 -5.89085430e+03 9 6.97252128e+03 1.05238943e+04 -1.41726153e+04 | 6.97252128e+03 1.05238943e+04 -1.41726153e+04 10 1.96527735e+03 -1.33988422e+04 1.33861614e+04 | 1.96527735e+03 -1.33988422e+04 1.33861614e+04 11 -5.05492152e+02 5.81423450e+03 6.67730825e+03 | -5.05492152e+02 5.81423450e+03 6.67730825e+03 12 -8.43230647e+03 -2.93928666e+03 -5.89085430e+03 | -8.43230647e+03 -2.93928666e+03 -5.89085430e+03 13 6.97252128e+03 1.05238943e+04 -1.41726153e+04 | 6.97252128e+03 1.05238943e+04 -1.41726153e+04 14 1.96527735e+03 -1.33988422e+04 1.33861614e+04 | 1.96527735e+03 -1.33988422e+04 1.33861614e+04 15 -5.05492152e+02 5.81423450e+03 6.67730825e+03 | -5.05492152e+02 5.81423450e+03 6.67730825e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 67587.38163264329 2^p V(r_1,...,r_N) = 67587.38163264334 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.57675459e+04 -1.32339921e+04 -4.62740493e+04 | 3.57675459e+04 -1.32339921e+04 -4.62740493e+04 1 6.77640704e+03 1.41834910e+04 -2.28012712e+04 | 6.77640704e+03 1.41834910e+04 -2.28012712e+04 2 -3.11862523e+04 -1.45445390e+04 5.00400085e+04 | -3.11862523e+04 -1.45445390e+04 5.00400085e+04 3 -1.13577007e+04 1.35950401e+04 1.90353121e+04 | -1.13577007e+04 1.35950401e+04 1.90353121e+04 4 3.57675459e+04 -1.32339921e+04 -4.62740493e+04 | 3.57675459e+04 -1.32339921e+04 -4.62740493e+04 5 6.77640704e+03 1.41834910e+04 -2.28012712e+04 | 6.77640704e+03 1.41834910e+04 -2.28012712e+04 6 -3.11862523e+04 -1.45445390e+04 5.00400085e+04 | -3.11862523e+04 -1.45445390e+04 5.00400085e+04 7 -1.13577007e+04 1.35950401e+04 1.90353121e+04 | -1.13577007e+04 1.35950401e+04 1.90353121e+04 8 3.57675459e+04 -1.32339921e+04 -4.62740493e+04 | 3.57675459e+04 -1.32339921e+04 -4.62740493e+04 9 6.77640704e+03 1.41834910e+04 -2.28012712e+04 | 6.77640704e+03 1.41834910e+04 -2.28012712e+04 10 -3.11862523e+04 -1.45445390e+04 5.00400085e+04 | -3.11862523e+04 -1.45445390e+04 5.00400085e+04 11 -1.13577007e+04 1.35950401e+04 1.90353121e+04 | -1.13577007e+04 1.35950401e+04 1.90353121e+04 12 3.57675459e+04 -1.32339921e+04 -4.62740493e+04 | 3.57675459e+04 -1.32339921e+04 -4.62740493e+04 13 6.77640704e+03 1.41834910e+04 -2.28012712e+04 | 6.77640704e+03 1.41834910e+04 -2.28012712e+04 14 -3.11862523e+04 -1.45445390e+04 5.00400085e+04 | -3.11862523e+04 -1.45445390e+04 5.00400085e+04 15 -1.13577007e+04 1.35950401e+04 1.90353121e+04 | -1.13577007e+04 1.35950401e+04 1.90353121e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 7567.093311958333 2^p V(r_1,...,r_N) = 7567.093311958339 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.39699707e+03 -9.70062575e+03 -1.81696532e+03 | -5.39699707e+03 -9.70062575e+03 -1.81696532e+03 1 5.53549522e+03 9.32295154e+03 -2.42719607e+03 | 5.53549522e+03 9.32295154e+03 -2.42719607e+03 2 -4.93521315e+03 -8.54794820e+03 2.36796147e+03 | -4.93521315e+03 -8.54794820e+03 2.36796147e+03 3 4.79671501e+03 8.92562240e+03 1.87619992e+03 | 4.79671501e+03 8.92562240e+03 1.87619992e+03 4 -5.39699707e+03 -9.70062575e+03 -1.81696532e+03 | -5.39699707e+03 -9.70062575e+03 -1.81696532e+03 5 5.53549522e+03 9.32295154e+03 -2.42719607e+03 | 5.53549522e+03 9.32295154e+03 -2.42719607e+03 6 -4.93521315e+03 -8.54794820e+03 2.36796147e+03 | -4.93521315e+03 -8.54794820e+03 2.36796147e+03 7 4.79671501e+03 8.92562240e+03 1.87619992e+03 | 4.79671501e+03 8.92562240e+03 1.87619992e+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)) = 36639.456349802946 2^p V(r_1,...,r_N) = 36639.456349803026 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.14416883e+04 -1.44075564e+04 -1.07328300e+04 | -1.14416883e+04 -1.44075564e+04 -1.07328300e+04 1 1.40730711e+04 7.28952008e+03 -1.02930438e+04 | 1.40730711e+04 7.28952008e+03 -1.02930438e+04 2 1.15339321e+04 -7.58958407e+03 5.02005271e+03 | 1.15339321e+04 -7.58958407e+03 5.02005271e+03 3 -1.41653149e+04 1.47076204e+04 1.60058211e+04 | -1.41653149e+04 1.47076204e+04 1.60058211e+04 4 -1.14416883e+04 -1.44075564e+04 -1.07328300e+04 | -1.14416883e+04 -1.44075564e+04 -1.07328300e+04 5 1.40730711e+04 7.28952008e+03 -1.02930438e+04 | 1.40730711e+04 7.28952008e+03 -1.02930438e+04 6 1.15339321e+04 -7.58958407e+03 5.02005271e+03 | 1.15339321e+04 -7.58958407e+03 5.02005271e+03 7 -1.41653149e+04 1.47076204e+04 1.60058211e+04 | -1.41653149e+04 1.47076204e+04 1.60058211e+04 8 -1.14416883e+04 -1.44075564e+04 -1.07328300e+04 | -1.14416883e+04 -1.44075564e+04 -1.07328300e+04 9 1.40730711e+04 7.28952008e+03 -1.02930438e+04 | 1.40730711e+04 7.28952008e+03 -1.02930438e+04 10 1.15339321e+04 -7.58958407e+03 5.02005271e+03 | 1.15339321e+04 -7.58958407e+03 5.02005271e+03 11 -1.41653149e+04 1.47076204e+04 1.60058211e+04 | -1.41653149e+04 1.47076204e+04 1.60058211e+04 12 -1.14416883e+04 -1.44075564e+04 -1.07328300e+04 | -1.14416883e+04 -1.44075564e+04 -1.07328300e+04 13 1.40730711e+04 7.28952008e+03 -1.02930438e+04 | 1.40730711e+04 7.28952008e+03 -1.02930438e+04 14 1.15339321e+04 -7.58958407e+03 5.02005271e+03 | 1.15339321e+04 -7.58958407e+03 5.02005271e+03 15 -1.41653149e+04 1.47076204e+04 1.60058211e+04 | -1.41653149e+04 1.47076204e+04 1.60058211e+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)) = 29759.732779747043 2^p V(r_1,...,r_N) = 29759.732779747057 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.18903851e+04 -3.44170913e+04 -1.82713457e+04 | -3.18903851e+04 -3.44170913e+04 -1.82713457e+04 1 4.61651063e+04 2.52867407e+04 -2.33928222e+04 | 4.61651063e+04 2.52867407e+04 -2.33928222e+04 2 1.11137348e+04 -2.17757309e+03 1.21347632e+04 | 1.11137348e+04 -2.17757309e+03 1.21347632e+04 3 -2.53884560e+04 1.13079237e+04 2.95294047e+04 | -2.53884560e+04 1.13079237e+04 2.95294047e+04 4 -3.18903851e+04 -3.44170913e+04 -1.82713457e+04 | -3.18903851e+04 -3.44170913e+04 -1.82713457e+04 5 4.61651063e+04 2.52867407e+04 -2.33928222e+04 | 4.61651063e+04 2.52867407e+04 -2.33928222e+04 6 1.11137348e+04 -2.17757309e+03 1.21347632e+04 | 1.11137348e+04 -2.17757309e+03 1.21347632e+04 7 -2.53884560e+04 1.13079237e+04 2.95294047e+04 | -2.53884560e+04 1.13079237e+04 2.95294047e+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)) = 26094.024308822045 2^p V(r_1,...,r_N) = 26094.024308822103 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.91989357e+03 -1.42414053e+04 -3.61582183e+03 | -8.91989357e+03 -1.42414053e+04 -3.61582183e+03 1 6.60143607e+03 4.29657177e+04 3.43708024e+04 | 6.60143607e+03 4.29657177e+04 3.43708024e+04 2 1.43839144e+04 -4.04877840e+04 -4.08936718e+04 | 1.43839144e+04 -4.04877840e+04 -4.08936718e+04 3 -1.20654569e+04 1.17634716e+04 1.01386912e+04 | -1.20654569e+04 1.17634716e+04 1.01386912e+04 4 -8.91989357e+03 -1.42414053e+04 -3.61582183e+03 | -8.91989357e+03 -1.42414053e+04 -3.61582183e+03 5 6.60143607e+03 4.29657177e+04 3.43708024e+04 | 6.60143607e+03 4.29657177e+04 3.43708024e+04 6 1.43839144e+04 -4.04877840e+04 -4.08936718e+04 | 1.43839144e+04 -4.04877840e+04 -4.08936718e+04 7 -1.20654569e+04 1.17634716e+04 1.01386912e+04 | -1.20654569e+04 1.17634716e+04 1.01386912e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 4600.118469506044 2^p V(r_1,...,r_N) = 4600.1184695060065 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.01564348e+02 -4.36751102e+02 9.69885515e+02 | -2.01564348e+02 -4.36751102e+02 9.69885515e+02 1 -1.75566783e+02 -1.09126729e+03 1.04159233e+03 | -1.75566783e+02 -1.09126729e+03 1.04159233e+03 2 -1.78307618e+02 1.28581129e+03 -1.45348227e+03 | -1.78307618e+02 1.28581129e+03 -1.45348227e+03 3 5.55438749e+02 2.42207094e+02 -5.57995576e+02 | 5.55438749e+02 2.42207094e+02 -5.57995576e+02 4 -2.01564348e+02 -4.36751102e+02 9.69885515e+02 | -2.01564348e+02 -4.36751102e+02 9.69885515e+02 5 -1.75566783e+02 -1.09126729e+03 1.04159233e+03 | -1.75566783e+02 -1.09126729e+03 1.04159233e+03 6 -1.78307618e+02 1.28581129e+03 -1.45348227e+03 | -1.78307618e+02 1.28581129e+03 -1.45348227e+03 7 5.55438749e+02 2.42207094e+02 -5.57995576e+02 | 5.55438749e+02 2.42207094e+02 -5.57995576e+02 8 -2.01564348e+02 -4.36751102e+02 9.69885515e+02 | -2.01564348e+02 -4.36751102e+02 9.69885515e+02 9 -1.75566783e+02 -1.09126729e+03 1.04159233e+03 | -1.75566783e+02 -1.09126729e+03 1.04159233e+03 10 -1.78307618e+02 1.28581129e+03 -1.45348227e+03 | -1.78307618e+02 1.28581129e+03 -1.45348227e+03 11 5.55438749e+02 2.42207094e+02 -5.57995576e+02 | 5.55438749e+02 2.42207094e+02 -5.57995576e+02 12 -2.01564348e+02 -4.36751102e+02 9.69885515e+02 | -2.01564348e+02 -4.36751102e+02 9.69885515e+02 13 -1.75566783e+02 -1.09126729e+03 1.04159233e+03 | -1.75566783e+02 -1.09126729e+03 1.04159233e+03 14 -1.78307618e+02 1.28581129e+03 -1.45348227e+03 | -1.78307618e+02 1.28581129e+03 -1.45348227e+03 15 5.55438749e+02 2.42207094e+02 -5.57995576e+02 | 5.55438749e+02 2.42207094e+02 -5.57995576e+02 16 -2.01564348e+02 -4.36751102e+02 9.69885515e+02 | -2.01564348e+02 -4.36751102e+02 9.69885515e+02 17 -1.75566783e+02 -1.09126729e+03 1.04159233e+03 | -1.75566783e+02 -1.09126729e+03 1.04159233e+03 18 -1.78307618e+02 1.28581129e+03 -1.45348227e+03 | -1.78307618e+02 1.28581129e+03 -1.45348227e+03 19 5.55438749e+02 2.42207094e+02 -5.57995576e+02 | 5.55438749e+02 2.42207094e+02 -5.57995576e+02 20 -2.01564348e+02 -4.36751102e+02 9.69885515e+02 | -2.01564348e+02 -4.36751102e+02 9.69885515e+02 21 -1.75566783e+02 -1.09126729e+03 1.04159233e+03 | -1.75566783e+02 -1.09126729e+03 1.04159233e+03 22 -1.78307618e+02 1.28581129e+03 -1.45348227e+03 | -1.78307618e+02 1.28581129e+03 -1.45348227e+03 23 5.55438749e+02 2.42207094e+02 -5.57995576e+02 | 5.55438749e+02 2.42207094e+02 -5.57995576e+02 24 -2.01564348e+02 -4.36751102e+02 9.69885515e+02 | -2.01564348e+02 -4.36751102e+02 9.69885515e+02 25 -1.75566783e+02 -1.09126729e+03 1.04159233e+03 | -1.75566783e+02 -1.09126729e+03 1.04159233e+03 26 -1.78307618e+02 1.28581129e+03 -1.45348227e+03 | -1.78307618e+02 1.28581129e+03 -1.45348227e+03 27 5.55438749e+02 2.42207094e+02 -5.57995576e+02 | 5.55438749e+02 2.42207094e+02 -5.57995576e+02 28 -2.01564348e+02 -4.36751102e+02 9.69885515e+02 | -2.01564348e+02 -4.36751102e+02 9.69885515e+02 29 -1.75566783e+02 -1.09126729e+03 1.04159233e+03 | -1.75566783e+02 -1.09126729e+03 1.04159233e+03 30 -1.78307618e+02 1.28581129e+03 -1.45348227e+03 | -1.78307618e+02 1.28581129e+03 -1.45348227e+03 31 5.55438749e+02 2.42207094e+02 -5.57995576e+02 | 5.55438749e+02 2.42207094e+02 -5.57995576e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2599.571921140291 2^p V(r_1,...,r_N) = 2599.57192114028 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.54198836e+03 5.83603343e+02 -1.14943044e+03 | 1.54198836e+03 5.83603343e+02 -1.14943044e+03 1 -1.23483215e+03 -9.96311586e+02 -6.26920251e+02 | -1.23483215e+03 -9.96311586e+02 -6.26920251e+02 2 -5.77496733e+02 -5.40537398e+02 8.91213192e+02 | -5.77496733e+02 -5.40537398e+02 8.91213192e+02 3 2.70340515e+02 9.53245641e+02 8.85137497e+02 | 2.70340515e+02 9.53245641e+02 8.85137497e+02 4 1.54198836e+03 5.83603343e+02 -1.14943044e+03 | 1.54198836e+03 5.83603343e+02 -1.14943044e+03 5 -1.23483215e+03 -9.96311586e+02 -6.26920251e+02 | -1.23483215e+03 -9.96311586e+02 -6.26920251e+02 6 -5.77496733e+02 -5.40537398e+02 8.91213192e+02 | -5.77496733e+02 -5.40537398e+02 8.91213192e+02 7 2.70340515e+02 9.53245641e+02 8.85137497e+02 | 2.70340515e+02 9.53245641e+02 8.85137497e+02 8 1.54198836e+03 5.83603343e+02 -1.14943044e+03 | 1.54198836e+03 5.83603343e+02 -1.14943044e+03 9 -1.23483215e+03 -9.96311586e+02 -6.26920251e+02 | -1.23483215e+03 -9.96311586e+02 -6.26920251e+02 10 -5.77496733e+02 -5.40537398e+02 8.91213192e+02 | -5.77496733e+02 -5.40537398e+02 8.91213192e+02 11 2.70340515e+02 9.53245641e+02 8.85137497e+02 | 2.70340515e+02 9.53245641e+02 8.85137497e+02 12 1.54198836e+03 5.83603343e+02 -1.14943044e+03 | 1.54198836e+03 5.83603343e+02 -1.14943044e+03 13 -1.23483215e+03 -9.96311586e+02 -6.26920251e+02 | -1.23483215e+03 -9.96311586e+02 -6.26920251e+02 14 -5.77496733e+02 -5.40537398e+02 8.91213192e+02 | -5.77496733e+02 -5.40537398e+02 8.91213192e+02 15 2.70340515e+02 9.53245641e+02 8.85137497e+02 | 2.70340515e+02 9.53245641e+02 8.85137497e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2586.3717733460535 2^p V(r_1,...,r_N) = 2586.3717733460376 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.10903561e+03 -5.29118028e+02 2.02499782e+03 | -2.10903561e+03 -5.29118028e+02 2.02499782e+03 1 3.70653490e+01 5.53369860e+02 1.02226794e+02 | 3.70653490e+01 5.53369860e+02 1.02226794e+02 2 2.43962535e+03 -9.01548696e+02 -2.19965174e+03 | 2.43962535e+03 -9.01548696e+02 -2.19965174e+03 3 -3.67655085e+02 8.77296864e+02 7.24271272e+01 | -3.67655085e+02 8.77296864e+02 7.24271272e+01 4 -2.10903561e+03 -5.29118028e+02 2.02499782e+03 | -2.10903561e+03 -5.29118028e+02 2.02499782e+03 5 3.70653490e+01 5.53369860e+02 1.02226794e+02 | 3.70653490e+01 5.53369860e+02 1.02226794e+02 6 2.43962535e+03 -9.01548696e+02 -2.19965174e+03 | 2.43962535e+03 -9.01548696e+02 -2.19965174e+03 7 -3.67655085e+02 8.77296864e+02 7.24271272e+01 | -3.67655085e+02 8.77296864e+02 7.24271272e+01 8 -2.10903561e+03 -5.29118028e+02 2.02499782e+03 | -2.10903561e+03 -5.29118028e+02 2.02499782e+03 9 3.70653490e+01 5.53369860e+02 1.02226794e+02 | 3.70653490e+01 5.53369860e+02 1.02226794e+02 10 2.43962535e+03 -9.01548696e+02 -2.19965174e+03 | 2.43962535e+03 -9.01548696e+02 -2.19965174e+03 11 -3.67655085e+02 8.77296864e+02 7.24271272e+01 | -3.67655085e+02 8.77296864e+02 7.24271272e+01 12 -2.10903561e+03 -5.29118028e+02 2.02499782e+03 | -2.10903561e+03 -5.29118028e+02 2.02499782e+03 13 3.70653490e+01 5.53369860e+02 1.02226794e+02 | 3.70653490e+01 5.53369860e+02 1.02226794e+02 14 2.43962535e+03 -9.01548696e+02 -2.19965174e+03 | 2.43962535e+03 -9.01548696e+02 -2.19965174e+03 15 -3.67655085e+02 8.77296864e+02 7.24271272e+01 | -3.67655085e+02 8.77296864e+02 7.24271272e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 15649.202595815568 2^p V(r_1,...,r_N) = 15649.202595815572 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.26505285e+03 -2.22866734e+04 -2.75055578e+04 | -9.26505285e+03 -2.22866734e+04 -2.75055578e+04 1 5.06067070e+03 1.40025511e+04 -1.22558327e+04 | 5.06067070e+03 1.40025511e+04 -1.22558327e+04 2 6.78936237e+03 -1.59782911e+04 1.61503025e+04 | 6.78936237e+03 -1.59782911e+04 1.61503025e+04 3 -2.58498022e+03 2.42624134e+04 2.36110880e+04 | -2.58498022e+03 2.42624134e+04 2.36110880e+04 4 -9.26505285e+03 -2.22866734e+04 -2.75055578e+04 | -9.26505285e+03 -2.22866734e+04 -2.75055578e+04 5 5.06067070e+03 1.40025511e+04 -1.22558327e+04 | 5.06067070e+03 1.40025511e+04 -1.22558327e+04 6 6.78936237e+03 -1.59782911e+04 1.61503025e+04 | 6.78936237e+03 -1.59782911e+04 1.61503025e+04 7 -2.58498022e+03 2.42624134e+04 2.36110880e+04 | -2.58498022e+03 2.42624134e+04 2.36110880e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 5708.073367400701 2^p V(r_1,...,r_N) = 5708.073367400666 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.86012541e+03 -4.09472588e+02 4.32958355e+03 | -3.86012541e+03 -4.09472588e+02 4.32958355e+03 1 1.00849496e+03 -5.21268564e+02 4.79026712e+02 | 1.00849496e+03 -5.21268564e+02 4.79026712e+02 2 5.68929234e+03 -1.88915736e+03 -4.15293899e+03 | 5.68929234e+03 -1.88915736e+03 -4.15293899e+03 3 -2.83766188e+03 2.81989851e+03 -6.55671272e+02 | -2.83766188e+03 2.81989851e+03 -6.55671272e+02 4 -3.86012541e+03 -4.09472588e+02 4.32958355e+03 | -3.86012541e+03 -4.09472588e+02 4.32958355e+03 5 1.00849496e+03 -5.21268564e+02 4.79026712e+02 | 1.00849496e+03 -5.21268564e+02 4.79026712e+02 6 5.68929234e+03 -1.88915736e+03 -4.15293899e+03 | 5.68929234e+03 -1.88915736e+03 -4.15293899e+03 7 -2.83766188e+03 2.81989851e+03 -6.55671272e+02 | -2.83766188e+03 2.81989851e+03 -6.55671272e+02 8 -3.86012541e+03 -4.09472588e+02 4.32958355e+03 | -3.86012541e+03 -4.09472588e+02 4.32958355e+03 9 1.00849496e+03 -5.21268564e+02 4.79026712e+02 | 1.00849496e+03 -5.21268564e+02 4.79026712e+02 10 5.68929234e+03 -1.88915736e+03 -4.15293899e+03 | 5.68929234e+03 -1.88915736e+03 -4.15293899e+03 11 -2.83766188e+03 2.81989851e+03 -6.55671272e+02 | -2.83766188e+03 2.81989851e+03 -6.55671272e+02 12 -3.86012541e+03 -4.09472588e+02 4.32958355e+03 | -3.86012541e+03 -4.09472588e+02 4.32958355e+03 13 1.00849496e+03 -5.21268564e+02 4.79026712e+02 | 1.00849496e+03 -5.21268564e+02 4.79026712e+02 14 5.68929234e+03 -1.88915736e+03 -4.15293899e+03 | 5.68929234e+03 -1.88915736e+03 -4.15293899e+03 15 -2.83766188e+03 2.81989851e+03 -6.55671272e+02 | -2.83766188e+03 2.81989851e+03 -6.55671272e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 5558.8791120368505 2^p V(r_1,...,r_N) = 5558.879112036852 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.98049732e+03 -8.46313771e+03 -2.18999905e+03 | -7.98049732e+03 -8.46313771e+03 -2.18999905e+03 1 9.40317499e+03 8.58640716e+03 -2.46628380e+03 | 9.40317499e+03 8.58640716e+03 -2.46628380e+03 2 4.03599613e+03 -4.71338654e+03 2.93222144e+03 | 4.03599613e+03 -4.71338654e+03 2.93222144e+03 3 -5.45867381e+03 4.59011708e+03 1.72406141e+03 | -5.45867381e+03 4.59011708e+03 1.72406141e+03 4 -7.98049732e+03 -8.46313771e+03 -2.18999905e+03 | -7.98049732e+03 -8.46313771e+03 -2.18999905e+03 5 9.40317499e+03 8.58640716e+03 -2.46628380e+03 | 9.40317499e+03 8.58640716e+03 -2.46628380e+03 6 4.03599613e+03 -4.71338654e+03 2.93222144e+03 | 4.03599613e+03 -4.71338654e+03 2.93222144e+03 7 -5.45867381e+03 4.59011708e+03 1.72406141e+03 | -5.45867381e+03 4.59011708e+03 1.72406141e+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)) = 479.14560966885205 2^p V(r_1,...,r_N) = 479.1456096688521 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.85878179e+02 -4.83516363e+02 -1.22610646e+02 | -6.85878179e+02 -4.83516363e+02 -1.22610646e+02 1 8.70240276e+02 4.77171730e+02 1.47620958e+02 | 8.70240276e+02 4.77171730e+02 1.47620958e+02 2 3.09444760e+02 -2.95231640e+02 2.44285838e+02 | 3.09444760e+02 -2.95231640e+02 2.44285838e+02 3 -4.93806856e+02 3.01576273e+02 -2.69296150e+02 | -4.93806856e+02 3.01576273e+02 -2.69296150e+02 4 -6.85878179e+02 -4.83516363e+02 -1.22610646e+02 | -6.85878179e+02 -4.83516363e+02 -1.22610646e+02 5 8.70240276e+02 4.77171730e+02 1.47620958e+02 | 8.70240276e+02 4.77171730e+02 1.47620958e+02 6 3.09444760e+02 -2.95231640e+02 2.44285838e+02 | 3.09444760e+02 -2.95231640e+02 2.44285838e+02 7 -4.93806856e+02 3.01576273e+02 -2.69296150e+02 | -4.93806856e+02 3.01576273e+02 -2.69296150e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 224895.13639554818 2^p V(r_1,...,r_N) = 224895.1363955212 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.25131302e+04 5.59272858e+03 2.33334229e+04 | 2.25131302e+04 5.59272858e+03 2.33334229e+04 1 -1.29329075e+04 -3.80970544e+04 -1.83354607e+04 | -1.29329075e+04 -3.80970544e+04 -1.83354607e+04 2 -8.80286806e+03 2.24874922e+04 7.66277795e+03 | -8.80286806e+03 2.24874922e+04 7.66277795e+03 3 -7.77354586e+02 1.00168337e+04 -1.26607402e+04 | -7.77354586e+02 1.00168337e+04 -1.26607402e+04 4 2.25131302e+04 5.59272858e+03 2.33334229e+04 | 2.25131302e+04 5.59272858e+03 2.33334229e+04 5 -1.29329075e+04 -3.80970544e+04 -1.83354607e+04 | -1.29329075e+04 -3.80970544e+04 -1.83354607e+04 6 -8.80286806e+03 2.24874922e+04 7.66277795e+03 | -8.80286806e+03 2.24874922e+04 7.66277795e+03 7 -7.77354586e+02 1.00168337e+04 -1.26607402e+04 | -7.77354586e+02 1.00168337e+04 -1.26607402e+04 8 2.25131302e+04 5.59272858e+03 2.33334229e+04 | 2.25131302e+04 5.59272858e+03 2.33334229e+04 9 -1.29329075e+04 -3.80970544e+04 -1.83354607e+04 | -1.29329075e+04 -3.80970544e+04 -1.83354607e+04 10 -8.80286806e+03 2.24874922e+04 7.66277795e+03 | -8.80286806e+03 2.24874922e+04 7.66277795e+03 11 -7.77354586e+02 1.00168337e+04 -1.26607402e+04 | -7.77354586e+02 1.00168337e+04 -1.26607402e+04 12 2.25131302e+04 5.59272858e+03 2.33334229e+04 | 2.25131302e+04 5.59272858e+03 2.33334229e+04 13 -1.29329075e+04 -3.80970544e+04 -1.83354607e+04 | -1.29329075e+04 -3.80970544e+04 -1.83354607e+04 14 -8.80286806e+03 2.24874922e+04 7.66277795e+03 | -8.80286806e+03 2.24874922e+04 7.66277795e+03 15 -7.77354586e+02 1.00168337e+04 -1.26607402e+04 | -7.77354586e+02 1.00168337e+04 -1.26607402e+04 16 2.25131302e+04 5.59272858e+03 2.33334229e+04 | 2.25131302e+04 5.59272858e+03 2.33334229e+04 17 -1.29329075e+04 -3.80970544e+04 -1.83354607e+04 | -1.29329075e+04 -3.80970544e+04 -1.83354607e+04 18 -8.80286806e+03 2.24874922e+04 7.66277795e+03 | -8.80286806e+03 2.24874922e+04 7.66277795e+03 19 -7.77354586e+02 1.00168337e+04 -1.26607402e+04 | -7.77354586e+02 1.00168337e+04 -1.26607402e+04 20 2.25131302e+04 5.59272858e+03 2.33334229e+04 | 2.25131302e+04 5.59272858e+03 2.33334229e+04 21 -1.29329075e+04 -3.80970544e+04 -1.83354607e+04 | -1.29329075e+04 -3.80970544e+04 -1.83354607e+04 22 -8.80286806e+03 2.24874922e+04 7.66277795e+03 | -8.80286806e+03 2.24874922e+04 7.66277795e+03 23 -7.77354586e+02 1.00168337e+04 -1.26607402e+04 | -7.77354586e+02 1.00168337e+04 -1.26607402e+04 24 2.25131302e+04 5.59272858e+03 2.33334229e+04 | 2.25131302e+04 5.59272858e+03 2.33334229e+04 25 -1.29329075e+04 -3.80970544e+04 -1.83354607e+04 | -1.29329075e+04 -3.80970544e+04 -1.83354607e+04 26 -8.80286806e+03 2.24874922e+04 7.66277795e+03 | -8.80286806e+03 2.24874922e+04 7.66277795e+03 27 -7.77354586e+02 1.00168337e+04 -1.26607402e+04 | -7.77354586e+02 1.00168337e+04 -1.26607402e+04 28 2.25131302e+04 5.59272858e+03 2.33334229e+04 | 2.25131302e+04 5.59272858e+03 2.33334229e+04 29 -1.29329075e+04 -3.80970544e+04 -1.83354607e+04 | -1.29329075e+04 -3.80970544e+04 -1.83354607e+04 30 -8.80286806e+03 2.24874922e+04 7.66277795e+03 | -8.80286806e+03 2.24874922e+04 7.66277795e+03 31 -7.77354586e+02 1.00168337e+04 -1.26607402e+04 | -7.77354586e+02 1.00168337e+04 -1.26607402e+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)) = 407071.48590459104 2^p V(r_1,...,r_N) = 407071.48590459186 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.36132040e+04 -3.04908485e+05 -2.97810301e+05 | -8.36132040e+04 -3.04908485e+05 -2.97810301e+05 1 6.98763986e+04 8.65566607e+04 -1.03973546e+05 | 6.98763986e+04 8.65566607e+04 -1.03973546e+05 2 8.43716567e+04 -8.34554420e+04 1.02832943e+05 | 8.43716567e+04 -8.34554420e+04 1.02832943e+05 3 -7.06348513e+04 3.01807266e+05 2.98950903e+05 | -7.06348513e+04 3.01807266e+05 2.98950903e+05 4 -8.36132040e+04 -3.04908485e+05 -2.97810301e+05 | -8.36132040e+04 -3.04908485e+05 -2.97810301e+05 5 6.98763986e+04 8.65566607e+04 -1.03973546e+05 | 6.98763986e+04 8.65566607e+04 -1.03973546e+05 6 8.43716567e+04 -8.34554420e+04 1.02832943e+05 | 8.43716567e+04 -8.34554420e+04 1.02832943e+05 7 -7.06348513e+04 3.01807266e+05 2.98950903e+05 | -7.06348513e+04 3.01807266e+05 2.98950903e+05 8 -8.36132040e+04 -3.04908485e+05 -2.97810301e+05 | -8.36132040e+04 -3.04908485e+05 -2.97810301e+05 9 6.98763986e+04 8.65566607e+04 -1.03973546e+05 | 6.98763986e+04 8.65566607e+04 -1.03973546e+05 10 8.43716567e+04 -8.34554420e+04 1.02832943e+05 | 8.43716567e+04 -8.34554420e+04 1.02832943e+05 11 -7.06348513e+04 3.01807266e+05 2.98950903e+05 | -7.06348513e+04 3.01807266e+05 2.98950903e+05 12 -8.36132040e+04 -3.04908485e+05 -2.97810301e+05 | -8.36132040e+04 -3.04908485e+05 -2.97810301e+05 13 6.98763986e+04 8.65566607e+04 -1.03973546e+05 | 6.98763986e+04 8.65566607e+04 -1.03973546e+05 14 8.43716567e+04 -8.34554420e+04 1.02832943e+05 | 8.43716567e+04 -8.34554420e+04 1.02832943e+05 15 -7.06348513e+04 3.01807266e+05 2.98950903e+05 | -7.06348513e+04 3.01807266e+05 2.98950903e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 333430.918314983 2^p V(r_1,...,r_N) = 333430.9183149829 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.24461377e+04 -3.07927466e+05 -2.85693616e+05 | 3.24461377e+04 -3.07927466e+05 -2.85693616e+05 1 -2.55987688e+04 3.37367532e+04 -1.94396970e+04 | -2.55987688e+04 3.37367532e+04 -1.94396970e+04 2 -2.21697053e+04 -5.75895501e+04 4.22166844e+04 | -2.21697053e+04 -5.75895501e+04 4.22166844e+04 3 1.53223364e+04 3.31780262e+05 2.62916629e+05 | 1.53223364e+04 3.31780262e+05 2.62916629e+05 4 3.24461377e+04 -3.07927466e+05 -2.85693616e+05 | 3.24461377e+04 -3.07927466e+05 -2.85693616e+05 5 -2.55987688e+04 3.37367532e+04 -1.94396970e+04 | -2.55987688e+04 3.37367532e+04 -1.94396970e+04 6 -2.21697053e+04 -5.75895501e+04 4.22166844e+04 | -2.21697053e+04 -5.75895501e+04 4.22166844e+04 7 1.53223364e+04 3.31780262e+05 2.62916629e+05 | 1.53223364e+04 3.31780262e+05 2.62916629e+05 8 3.24461377e+04 -3.07927466e+05 -2.85693616e+05 | 3.24461377e+04 -3.07927466e+05 -2.85693616e+05 9 -2.55987688e+04 3.37367532e+04 -1.94396970e+04 | -2.55987688e+04 3.37367532e+04 -1.94396970e+04 10 -2.21697053e+04 -5.75895501e+04 4.22166844e+04 | -2.21697053e+04 -5.75895501e+04 4.22166844e+04 11 1.53223364e+04 3.31780262e+05 2.62916629e+05 | 1.53223364e+04 3.31780262e+05 2.62916629e+05 12 3.24461377e+04 -3.07927466e+05 -2.85693616e+05 | 3.24461377e+04 -3.07927466e+05 -2.85693616e+05 13 -2.55987688e+04 3.37367532e+04 -1.94396970e+04 | -2.55987688e+04 3.37367532e+04 -1.94396970e+04 14 -2.21697053e+04 -5.75895501e+04 4.22166844e+04 | -2.21697053e+04 -5.75895501e+04 4.22166844e+04 15 1.53223364e+04 3.31780262e+05 2.62916629e+05 | 1.53223364e+04 3.31780262e+05 2.62916629e+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)) = 65672.11488679628 2^p V(r_1,...,r_N) = 65672.1148867963 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.52876066e+04 -7.37021407e+04 -3.74935027e+04 | 1.52876066e+04 -7.37021407e+04 -3.74935027e+04 1 -2.21760880e+04 4.32517714e+04 -3.56963070e+04 | -2.21760880e+04 4.32517714e+04 -3.56963070e+04 2 -2.81237013e+04 -4.05800058e+04 2.45469678e+04 | -2.81237013e+04 -4.05800058e+04 2.45469678e+04 3 3.50121828e+04 7.10303752e+04 4.86428419e+04 | 3.50121828e+04 7.10303752e+04 4.86428419e+04 4 1.52876066e+04 -7.37021407e+04 -3.74935027e+04 | 1.52876066e+04 -7.37021407e+04 -3.74935027e+04 5 -2.21760880e+04 4.32517714e+04 -3.56963070e+04 | -2.21760880e+04 4.32517714e+04 -3.56963070e+04 6 -2.81237013e+04 -4.05800058e+04 2.45469678e+04 | -2.81237013e+04 -4.05800058e+04 2.45469678e+04 7 3.50121828e+04 7.10303752e+04 4.86428419e+04 | 3.50121828e+04 7.10303752e+04 4.86428419e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 141363.82994893377 2^p V(r_1,...,r_N) = 141363.8299489329 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.41402120e+04 -6.25694471e+03 5.06192402e+04 | -6.41402120e+04 -6.25694471e+03 5.06192402e+04 1 2.78581405e+04 4.88334467e+03 5.06923039e+04 | 2.78581405e+04 4.88334467e+03 5.06923039e+04 2 5.49176586e+04 -5.90436628e+03 -9.77674687e+04 | 5.49176586e+04 -5.90436628e+03 -9.77674687e+04 3 -1.86355871e+04 7.27796633e+03 -3.54407548e+03 | -1.86355871e+04 7.27796633e+03 -3.54407548e+03 4 -6.41402120e+04 -6.25694471e+03 5.06192402e+04 | -6.41402120e+04 -6.25694471e+03 5.06192402e+04 5 2.78581405e+04 4.88334467e+03 5.06923039e+04 | 2.78581405e+04 4.88334467e+03 5.06923039e+04 6 5.49176586e+04 -5.90436628e+03 -9.77674687e+04 | 5.49176586e+04 -5.90436628e+03 -9.77674687e+04 7 -1.86355871e+04 7.27796633e+03 -3.54407548e+03 | -1.86355871e+04 7.27796633e+03 -3.54407548e+03 8 -6.41402120e+04 -6.25694471e+03 5.06192402e+04 | -6.41402120e+04 -6.25694471e+03 5.06192402e+04 9 2.78581405e+04 4.88334467e+03 5.06923039e+04 | 2.78581405e+04 4.88334467e+03 5.06923039e+04 10 5.49176586e+04 -5.90436628e+03 -9.77674687e+04 | 5.49176586e+04 -5.90436628e+03 -9.77674687e+04 11 -1.86355871e+04 7.27796633e+03 -3.54407548e+03 | -1.86355871e+04 7.27796633e+03 -3.54407548e+03 12 -6.41402120e+04 -6.25694471e+03 5.06192402e+04 | -6.41402120e+04 -6.25694471e+03 5.06192402e+04 13 2.78581405e+04 4.88334467e+03 5.06923039e+04 | 2.78581405e+04 4.88334467e+03 5.06923039e+04 14 5.49176586e+04 -5.90436628e+03 -9.77674687e+04 | 5.49176586e+04 -5.90436628e+03 -9.77674687e+04 15 -1.86355871e+04 7.27796633e+03 -3.54407548e+03 | -1.86355871e+04 7.27796633e+03 -3.54407548e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 52254.933815559656 2^p V(r_1,...,r_N) = 52254.933815559714 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.28888923e+04 -4.91279111e+04 -3.54672553e+04 | -6.28888923e+04 -4.91279111e+04 -3.54672553e+04 1 5.93058510e+04 4.74066510e+04 -2.49115884e+04 | 5.93058510e+04 4.74066510e+04 -2.49115884e+04 2 2.92592348e+04 -1.01306984e+04 3.30272999e+04 | 2.92592348e+04 -1.01306984e+04 3.30272999e+04 3 -2.56761936e+04 1.18519585e+04 2.73515439e+04 | -2.56761936e+04 1.18519585e+04 2.73515439e+04 4 -6.28888923e+04 -4.91279111e+04 -3.54672553e+04 | -6.28888923e+04 -4.91279111e+04 -3.54672553e+04 5 5.93058510e+04 4.74066510e+04 -2.49115884e+04 | 5.93058510e+04 4.74066510e+04 -2.49115884e+04 6 2.92592348e+04 -1.01306984e+04 3.30272999e+04 | 2.92592348e+04 -1.01306984e+04 3.30272999e+04 7 -2.56761936e+04 1.18519585e+04 2.73515439e+04 | -2.56761936e+04 1.18519585e+04 2.73515439e+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)) = 45323.12932565413 2^p V(r_1,...,r_N) = 45323.12932565412 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.32483429e+04 -3.91818844e+04 -1.53921979e+03 | -4.32483429e+04 -3.91818844e+04 -1.53921979e+03 1 3.59869929e+04 7.09731698e+04 -1.50914931e+04 | 3.59869929e+04 7.09731698e+04 -1.50914931e+04 2 1.79953570e+04 -3.90922701e+04 1.14484232e+04 | 1.79953570e+04 -3.90922701e+04 1.14484232e+04 3 -1.07340071e+04 7.30098475e+03 5.18228968e+03 | -1.07340071e+04 7.30098475e+03 5.18228968e+03 4 -4.32483429e+04 -3.91818844e+04 -1.53921979e+03 | -4.32483429e+04 -3.91818844e+04 -1.53921979e+03 5 3.59869929e+04 7.09731698e+04 -1.50914931e+04 | 3.59869929e+04 7.09731698e+04 -1.50914931e+04 6 1.79953570e+04 -3.90922701e+04 1.14484232e+04 | 1.79953570e+04 -3.90922701e+04 1.14484232e+04 7 -1.07340071e+04 7.30098475e+03 5.18228968e+03 | -1.07340071e+04 7.30098475e+03 5.18228968e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 408734.1490778068 2^p V(r_1,...,r_N) = 408734.14907778194 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.08601264e+04 -4.87857531e+04 -1.15354520e+04 | -5.08601264e+04 -4.87857531e+04 -1.15354520e+04 1 6.81577449e+04 1.06231007e+05 -8.64233527e+04 | 6.81577449e+04 1.06231007e+05 -8.64233527e+04 2 3.72511550e+04 -7.59043120e+04 6.57314441e+04 | 3.72511550e+04 -7.59043120e+04 6.57314441e+04 3 -5.45487735e+04 1.84590583e+04 3.22273606e+04 | -5.45487735e+04 1.84590583e+04 3.22273606e+04 4 -5.08601264e+04 -4.87857531e+04 -1.15354520e+04 | -5.08601264e+04 -4.87857531e+04 -1.15354520e+04 5 6.81577449e+04 1.06231007e+05 -8.64233527e+04 | 6.81577449e+04 1.06231007e+05 -8.64233527e+04 6 3.72511550e+04 -7.59043120e+04 6.57314441e+04 | 3.72511550e+04 -7.59043120e+04 6.57314441e+04 7 -5.45487735e+04 1.84590583e+04 3.22273606e+04 | -5.45487735e+04 1.84590583e+04 3.22273606e+04 8 -5.08601264e+04 -4.87857531e+04 -1.15354520e+04 | -5.08601264e+04 -4.87857531e+04 -1.15354520e+04 9 6.81577449e+04 1.06231007e+05 -8.64233527e+04 | 6.81577449e+04 1.06231007e+05 -8.64233527e+04 10 3.72511550e+04 -7.59043120e+04 6.57314441e+04 | 3.72511550e+04 -7.59043120e+04 6.57314441e+04 11 -5.45487735e+04 1.84590583e+04 3.22273606e+04 | -5.45487735e+04 1.84590583e+04 3.22273606e+04 12 -5.08601264e+04 -4.87857531e+04 -1.15354520e+04 | -5.08601264e+04 -4.87857531e+04 -1.15354520e+04 13 6.81577449e+04 1.06231007e+05 -8.64233527e+04 | 6.81577449e+04 1.06231007e+05 -8.64233527e+04 14 3.72511550e+04 -7.59043120e+04 6.57314441e+04 | 3.72511550e+04 -7.59043120e+04 6.57314441e+04 15 -5.45487735e+04 1.84590583e+04 3.22273606e+04 | -5.45487735e+04 1.84590583e+04 3.22273606e+04 16 -5.08601264e+04 -4.87857531e+04 -1.15354520e+04 | -5.08601264e+04 -4.87857531e+04 -1.15354520e+04 17 6.81577449e+04 1.06231007e+05 -8.64233527e+04 | 6.81577449e+04 1.06231007e+05 -8.64233527e+04 18 3.72511550e+04 -7.59043120e+04 6.57314441e+04 | 3.72511550e+04 -7.59043120e+04 6.57314441e+04 19 -5.45487735e+04 1.84590583e+04 3.22273606e+04 | -5.45487735e+04 1.84590583e+04 3.22273606e+04 20 -5.08601264e+04 -4.87857531e+04 -1.15354520e+04 | -5.08601264e+04 -4.87857531e+04 -1.15354520e+04 21 6.81577449e+04 1.06231007e+05 -8.64233527e+04 | 6.81577449e+04 1.06231007e+05 -8.64233527e+04 22 3.72511550e+04 -7.59043120e+04 6.57314441e+04 | 3.72511550e+04 -7.59043120e+04 6.57314441e+04 23 -5.45487735e+04 1.84590583e+04 3.22273606e+04 | -5.45487735e+04 1.84590583e+04 3.22273606e+04 24 -5.08601264e+04 -4.87857531e+04 -1.15354520e+04 | -5.08601264e+04 -4.87857531e+04 -1.15354520e+04 25 6.81577449e+04 1.06231007e+05 -8.64233527e+04 | 6.81577449e+04 1.06231007e+05 -8.64233527e+04 26 3.72511550e+04 -7.59043120e+04 6.57314441e+04 | 3.72511550e+04 -7.59043120e+04 6.57314441e+04 27 -5.45487735e+04 1.84590583e+04 3.22273606e+04 | -5.45487735e+04 1.84590583e+04 3.22273606e+04 28 -5.08601264e+04 -4.87857531e+04 -1.15354520e+04 | -5.08601264e+04 -4.87857531e+04 -1.15354520e+04 29 6.81577449e+04 1.06231007e+05 -8.64233527e+04 | 6.81577449e+04 1.06231007e+05 -8.64233527e+04 30 3.72511550e+04 -7.59043120e+04 6.57314441e+04 | 3.72511550e+04 -7.59043120e+04 6.57314441e+04 31 -5.45487735e+04 1.84590583e+04 3.22273606e+04 | -5.45487735e+04 1.84590583e+04 3.22273606e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 318247.0102943776 2^p V(r_1,...,r_N) = 318247.0102943776 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.82850485e+04 -8.26505048e+04 -8.82032769e+04 | 3.82850485e+04 -8.26505048e+04 -8.82032769e+04 1 -1.59069895e+05 5.43111990e+04 -1.80959692e+05 | -1.59069895e+05 5.43111990e+04 -1.80959692e+05 2 -1.21726939e+05 -1.38980182e+05 4.47927405e+04 | -1.21726939e+05 -1.38980182e+05 4.47927405e+04 3 2.42511786e+05 1.67319488e+05 2.24370228e+05 | 2.42511786e+05 1.67319488e+05 2.24370228e+05 4 3.82850485e+04 -8.26505048e+04 -8.82032769e+04 | 3.82850485e+04 -8.26505048e+04 -8.82032769e+04 5 -1.59069895e+05 5.43111990e+04 -1.80959692e+05 | -1.59069895e+05 5.43111990e+04 -1.80959692e+05 6 -1.21726939e+05 -1.38980182e+05 4.47927405e+04 | -1.21726939e+05 -1.38980182e+05 4.47927405e+04 7 2.42511786e+05 1.67319488e+05 2.24370228e+05 | 2.42511786e+05 1.67319488e+05 2.24370228e+05 8 3.82850485e+04 -8.26505048e+04 -8.82032769e+04 | 3.82850485e+04 -8.26505048e+04 -8.82032769e+04 9 -1.59069895e+05 5.43111990e+04 -1.80959692e+05 | -1.59069895e+05 5.43111990e+04 -1.80959692e+05 10 -1.21726939e+05 -1.38980182e+05 4.47927405e+04 | -1.21726939e+05 -1.38980182e+05 4.47927405e+04 11 2.42511786e+05 1.67319488e+05 2.24370228e+05 | 2.42511786e+05 1.67319488e+05 2.24370228e+05 12 3.82850485e+04 -8.26505048e+04 -8.82032769e+04 | 3.82850485e+04 -8.26505048e+04 -8.82032769e+04 13 -1.59069895e+05 5.43111990e+04 -1.80959692e+05 | -1.59069895e+05 5.43111990e+04 -1.80959692e+05 14 -1.21726939e+05 -1.38980182e+05 4.47927405e+04 | -1.21726939e+05 -1.38980182e+05 4.47927405e+04 15 2.42511786e+05 1.67319488e+05 2.24370228e+05 | 2.42511786e+05 1.67319488e+05 2.24370228e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 164230.7969876768 2^p V(r_1,...,r_N) = 164230.79698767635 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.07303598e+04 -9.01492492e+03 8.54165103e+04 | -8.07303598e+04 -9.01492492e+03 8.54165103e+04 1 -7.63082143e+04 -6.65882398e+03 -9.14593518e+04 | -7.63082143e+04 -6.65882398e+03 -9.14593518e+04 2 7.78485166e+04 -1.32744867e+04 -8.10400686e+04 | 7.78485166e+04 -1.32744867e+04 -8.10400686e+04 3 7.91900575e+04 2.89482356e+04 8.70829101e+04 | 7.91900575e+04 2.89482356e+04 8.70829101e+04 4 -8.07303598e+04 -9.01492492e+03 8.54165103e+04 | -8.07303598e+04 -9.01492492e+03 8.54165103e+04 5 -7.63082143e+04 -6.65882398e+03 -9.14593518e+04 | -7.63082143e+04 -6.65882398e+03 -9.14593518e+04 6 7.78485166e+04 -1.32744867e+04 -8.10400686e+04 | 7.78485166e+04 -1.32744867e+04 -8.10400686e+04 7 7.91900575e+04 2.89482356e+04 8.70829101e+04 | 7.91900575e+04 2.89482356e+04 8.70829101e+04 8 -8.07303598e+04 -9.01492492e+03 8.54165103e+04 | -8.07303598e+04 -9.01492492e+03 8.54165103e+04 9 -7.63082143e+04 -6.65882398e+03 -9.14593518e+04 | -7.63082143e+04 -6.65882398e+03 -9.14593518e+04 10 7.78485166e+04 -1.32744867e+04 -8.10400686e+04 | 7.78485166e+04 -1.32744867e+04 -8.10400686e+04 11 7.91900575e+04 2.89482356e+04 8.70829101e+04 | 7.91900575e+04 2.89482356e+04 8.70829101e+04 12 -8.07303598e+04 -9.01492492e+03 8.54165103e+04 | -8.07303598e+04 -9.01492492e+03 8.54165103e+04 13 -7.63082143e+04 -6.65882398e+03 -9.14593518e+04 | -7.63082143e+04 -6.65882398e+03 -9.14593518e+04 14 7.78485166e+04 -1.32744867e+04 -8.10400686e+04 | 7.78485166e+04 -1.32744867e+04 -8.10400686e+04 15 7.91900575e+04 2.89482356e+04 8.70829101e+04 | 7.91900575e+04 2.89482356e+04 8.70829101e+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)) = 39747.54881609436 2^p V(r_1,...,r_N) = 39747.548816094364 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.23356224e+04 -3.58517166e+04 -4.11188137e+04 | -1.23356224e+04 -3.58517166e+04 -4.11188137e+04 1 1.31449178e+04 1.92947068e+04 -2.42707615e+04 | 1.31449178e+04 1.92947068e+04 -2.42707615e+04 2 8.97819418e+03 -1.68031204e+04 2.60469251e+04 | 8.97819418e+03 -1.68031204e+04 2.60469251e+04 3 -9.78748959e+03 3.33601301e+04 3.93426501e+04 | -9.78748959e+03 3.33601301e+04 3.93426501e+04 4 -1.23356224e+04 -3.58517166e+04 -4.11188137e+04 | -1.23356224e+04 -3.58517166e+04 -4.11188137e+04 5 1.31449178e+04 1.92947068e+04 -2.42707615e+04 | 1.31449178e+04 1.92947068e+04 -2.42707615e+04 6 8.97819418e+03 -1.68031204e+04 2.60469251e+04 | 8.97819418e+03 -1.68031204e+04 2.60469251e+04 7 -9.78748959e+03 3.33601301e+04 3.93426501e+04 | -9.78748959e+03 3.33601301e+04 3.93426501e+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)) = 178379.67159698505 2^p V(r_1,...,r_N) = 178379.67159698502 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.04378315e+05 -5.31942482e+04 -4.52705395e+04 | -1.04378315e+05 -5.31942482e+04 -4.52705395e+04 1 1.01612604e+05 6.68072664e+04 -4.09417694e+04 | 1.01612604e+05 6.68072664e+04 -4.09417694e+04 2 5.39691073e+04 7.80414165e+03 3.09614017e+04 | 5.39691073e+04 7.80414165e+03 3.09614017e+04 3 -5.12033962e+04 -2.14171598e+04 5.52509071e+04 | -5.12033962e+04 -2.14171598e+04 5.52509071e+04 4 -1.04378315e+05 -5.31942482e+04 -4.52705395e+04 | -1.04378315e+05 -5.31942482e+04 -4.52705395e+04 5 1.01612604e+05 6.68072664e+04 -4.09417694e+04 | 1.01612604e+05 6.68072664e+04 -4.09417694e+04 6 5.39691073e+04 7.80414165e+03 3.09614017e+04 | 5.39691073e+04 7.80414165e+03 3.09614017e+04 7 -5.12033962e+04 -2.14171598e+04 5.52509071e+04 | -5.12033962e+04 -2.14171598e+04 5.52509071e+04 8 -1.04378315e+05 -5.31942482e+04 -4.52705395e+04 | -1.04378315e+05 -5.31942482e+04 -4.52705395e+04 9 1.01612604e+05 6.68072664e+04 -4.09417694e+04 | 1.01612604e+05 6.68072664e+04 -4.09417694e+04 10 5.39691073e+04 7.80414165e+03 3.09614017e+04 | 5.39691073e+04 7.80414165e+03 3.09614017e+04 11 -5.12033962e+04 -2.14171598e+04 5.52509071e+04 | -5.12033962e+04 -2.14171598e+04 5.52509071e+04 12 -1.04378315e+05 -5.31942482e+04 -4.52705395e+04 | -1.04378315e+05 -5.31942482e+04 -4.52705395e+04 13 1.01612604e+05 6.68072664e+04 -4.09417694e+04 | 1.01612604e+05 6.68072664e+04 -4.09417694e+04 14 5.39691073e+04 7.80414165e+03 3.09614017e+04 | 5.39691073e+04 7.80414165e+03 3.09614017e+04 15 -5.12033962e+04 -2.14171598e+04 5.52509071e+04 | -5.12033962e+04 -2.14171598e+04 5.52509071e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 295968.3322872564 2^p V(r_1,...,r_N) = 295968.3322872566 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.43425171e+04 -4.63161184e+05 -6.38600122e+05 | -9.43425171e+04 -4.63161184e+05 -6.38600122e+05 1 8.15996026e+04 1.19653815e+04 -8.83615051e+04 | 8.15996026e+04 1.19653815e+04 -8.83615051e+04 2 1.91982432e+05 -7.71940588e+04 1.25041227e+05 | 1.91982432e+05 -7.71940588e+04 1.25041227e+05 3 -1.79239517e+05 5.28389861e+05 6.01920400e+05 | -1.79239517e+05 5.28389861e+05 6.01920400e+05 4 -9.43425171e+04 -4.63161184e+05 -6.38600122e+05 | -9.43425171e+04 -4.63161184e+05 -6.38600122e+05 5 8.15996026e+04 1.19653815e+04 -8.83615051e+04 | 8.15996026e+04 1.19653815e+04 -8.83615051e+04 6 1.91982432e+05 -7.71940588e+04 1.25041227e+05 | 1.91982432e+05 -7.71940588e+04 1.25041227e+05 7 -1.79239517e+05 5.28389861e+05 6.01920400e+05 | -1.79239517e+05 5.28389861e+05 6.01920400e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 80292.37618469003 2^p V(r_1,...,r_N) = 80292.37618469013 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.10917813e+05 -1.27705055e+04 8.85935491e+04 | -1.10917813e+05 -1.27705055e+04 8.85935491e+04 1 5.09502222e+04 6.40415789e+04 3.48646941e+04 | 5.09502222e+04 6.40415789e+04 3.48646941e+04 2 7.39938886e+04 -8.15980413e+04 -1.25921656e+05 | 7.39938886e+04 -8.15980413e+04 -1.25921656e+05 3 -1.40262980e+04 3.03269679e+04 2.46341296e+03 | -1.40262980e+04 3.03269679e+04 2.46341296e+03 4 -1.10917813e+05 -1.27705055e+04 8.85935491e+04 | -1.10917813e+05 -1.27705055e+04 8.85935491e+04 5 5.09502222e+04 6.40415789e+04 3.48646941e+04 | 5.09502222e+04 6.40415789e+04 3.48646941e+04 6 7.39938886e+04 -8.15980413e+04 -1.25921656e+05 | 7.39938886e+04 -8.15980413e+04 -1.25921656e+05 7 -1.40262980e+04 3.03269679e+04 2.46341296e+03 | -1.40262980e+04 3.03269679e+04 2.46341296e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 33312.24421145482 2^p V(r_1,...,r_N) = 33312.24421145283 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.94218917e+02 1.98779159e+03 -3.95050765e+03 | 7.94218917e+02 1.98779159e+03 -3.95050765e+03 1 -4.84720089e+03 -3.04300881e+03 -8.98417291e+02 | -4.84720089e+03 -3.04300881e+03 -8.98417291e+02 2 1.82867867e+03 1.89094910e+03 5.95330891e+03 | 1.82867867e+03 1.89094910e+03 5.95330891e+03 3 2.22430331e+03 -8.35731869e+02 -1.10438397e+03 | 2.22430331e+03 -8.35731869e+02 -1.10438397e+03 4 7.94218917e+02 1.98779159e+03 -3.95050765e+03 | 7.94218917e+02 1.98779159e+03 -3.95050765e+03 5 -4.84720089e+03 -3.04300881e+03 -8.98417291e+02 | -4.84720089e+03 -3.04300881e+03 -8.98417291e+02 6 1.82867867e+03 1.89094910e+03 5.95330891e+03 | 1.82867867e+03 1.89094910e+03 5.95330891e+03 7 2.22430331e+03 -8.35731869e+02 -1.10438397e+03 | 2.22430331e+03 -8.35731869e+02 -1.10438397e+03 8 7.94218917e+02 1.98779159e+03 -3.95050765e+03 | 7.94218917e+02 1.98779159e+03 -3.95050765e+03 9 -4.84720089e+03 -3.04300881e+03 -8.98417291e+02 | -4.84720089e+03 -3.04300881e+03 -8.98417291e+02 10 1.82867867e+03 1.89094910e+03 5.95330891e+03 | 1.82867867e+03 1.89094910e+03 5.95330891e+03 11 2.22430331e+03 -8.35731869e+02 -1.10438397e+03 | 2.22430331e+03 -8.35731869e+02 -1.10438397e+03 12 7.94218917e+02 1.98779159e+03 -3.95050765e+03 | 7.94218917e+02 1.98779159e+03 -3.95050765e+03 13 -4.84720089e+03 -3.04300881e+03 -8.98417291e+02 | -4.84720089e+03 -3.04300881e+03 -8.98417291e+02 14 1.82867867e+03 1.89094910e+03 5.95330891e+03 | 1.82867867e+03 1.89094910e+03 5.95330891e+03 15 2.22430331e+03 -8.35731869e+02 -1.10438397e+03 | 2.22430331e+03 -8.35731869e+02 -1.10438397e+03 16 7.94218917e+02 1.98779159e+03 -3.95050765e+03 | 7.94218917e+02 1.98779159e+03 -3.95050765e+03 17 -4.84720089e+03 -3.04300881e+03 -8.98417291e+02 | -4.84720089e+03 -3.04300881e+03 -8.98417291e+02 18 1.82867867e+03 1.89094910e+03 5.95330891e+03 | 1.82867867e+03 1.89094910e+03 5.95330891e+03 19 2.22430331e+03 -8.35731869e+02 -1.10438397e+03 | 2.22430331e+03 -8.35731869e+02 -1.10438397e+03 20 7.94218917e+02 1.98779159e+03 -3.95050765e+03 | 7.94218917e+02 1.98779159e+03 -3.95050765e+03 21 -4.84720089e+03 -3.04300881e+03 -8.98417291e+02 | -4.84720089e+03 -3.04300881e+03 -8.98417291e+02 22 1.82867867e+03 1.89094910e+03 5.95330891e+03 | 1.82867867e+03 1.89094910e+03 5.95330891e+03 23 2.22430331e+03 -8.35731869e+02 -1.10438397e+03 | 2.22430331e+03 -8.35731869e+02 -1.10438397e+03 24 7.94218917e+02 1.98779159e+03 -3.95050765e+03 | 7.94218917e+02 1.98779159e+03 -3.95050765e+03 25 -4.84720089e+03 -3.04300881e+03 -8.98417291e+02 | -4.84720089e+03 -3.04300881e+03 -8.98417291e+02 26 1.82867867e+03 1.89094910e+03 5.95330891e+03 | 1.82867867e+03 1.89094910e+03 5.95330891e+03 27 2.22430331e+03 -8.35731869e+02 -1.10438397e+03 | 2.22430331e+03 -8.35731869e+02 -1.10438397e+03 28 7.94218917e+02 1.98779159e+03 -3.95050765e+03 | 7.94218917e+02 1.98779159e+03 -3.95050765e+03 29 -4.84720089e+03 -3.04300881e+03 -8.98417291e+02 | -4.84720089e+03 -3.04300881e+03 -8.98417291e+02 30 1.82867867e+03 1.89094910e+03 5.95330891e+03 | 1.82867867e+03 1.89094910e+03 5.95330891e+03 31 2.22430331e+03 -8.35731869e+02 -1.10438397e+03 | 2.22430331e+03 -8.35731869e+02 -1.10438397e+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)) = 24800.598671339798 2^p V(r_1,...,r_N) = 24800.59867133966 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.19955864e+03 5.90579155e+03 -4.91502568e+03 | -3.19955864e+03 5.90579155e+03 -4.91502568e+03 1 -6.04075531e+03 -6.70386042e+03 -1.41302510e+04 | -6.04075531e+03 -6.70386042e+03 -1.41302510e+04 2 -2.64626398e+03 7.41090240e+03 7.55684825e+03 | -2.64626398e+03 7.41090240e+03 7.55684825e+03 3 1.18865779e+04 -6.61283354e+03 1.14884284e+04 | 1.18865779e+04 -6.61283354e+03 1.14884284e+04 4 -3.19955864e+03 5.90579155e+03 -4.91502568e+03 | -3.19955864e+03 5.90579155e+03 -4.91502568e+03 5 -6.04075531e+03 -6.70386042e+03 -1.41302510e+04 | -6.04075531e+03 -6.70386042e+03 -1.41302510e+04 6 -2.64626398e+03 7.41090240e+03 7.55684825e+03 | -2.64626398e+03 7.41090240e+03 7.55684825e+03 7 1.18865779e+04 -6.61283354e+03 1.14884284e+04 | 1.18865779e+04 -6.61283354e+03 1.14884284e+04 8 -3.19955864e+03 5.90579155e+03 -4.91502568e+03 | -3.19955864e+03 5.90579155e+03 -4.91502568e+03 9 -6.04075531e+03 -6.70386042e+03 -1.41302510e+04 | -6.04075531e+03 -6.70386042e+03 -1.41302510e+04 10 -2.64626398e+03 7.41090240e+03 7.55684825e+03 | -2.64626398e+03 7.41090240e+03 7.55684825e+03 11 1.18865779e+04 -6.61283354e+03 1.14884284e+04 | 1.18865779e+04 -6.61283354e+03 1.14884284e+04 12 -3.19955864e+03 5.90579155e+03 -4.91502568e+03 | -3.19955864e+03 5.90579155e+03 -4.91502568e+03 13 -6.04075531e+03 -6.70386042e+03 -1.41302510e+04 | -6.04075531e+03 -6.70386042e+03 -1.41302510e+04 14 -2.64626398e+03 7.41090240e+03 7.55684825e+03 | -2.64626398e+03 7.41090240e+03 7.55684825e+03 15 1.18865779e+04 -6.61283354e+03 1.14884284e+04 | 1.18865779e+04 -6.61283354e+03 1.14884284e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 17783.258338011718 2^p V(r_1,...,r_N) = 17783.2583380117 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.20030577e+04 -3.57281048e+03 1.37308390e+04 | -1.20030577e+04 -3.57281048e+03 1.37308390e+04 1 -2.46293945e+03 1.60439815e+03 3.87672862e+02 | -2.46293945e+03 1.60439815e+03 3.87672862e+02 2 1.28247670e+04 -1.78971854e+03 -1.18693660e+04 | 1.28247670e+04 -1.78971854e+03 -1.18693660e+04 3 1.64123022e+03 3.75813088e+03 -2.24914592e+03 | 1.64123022e+03 3.75813088e+03 -2.24914592e+03 4 -1.20030577e+04 -3.57281048e+03 1.37308390e+04 | -1.20030577e+04 -3.57281048e+03 1.37308390e+04 5 -2.46293945e+03 1.60439815e+03 3.87672862e+02 | -2.46293945e+03 1.60439815e+03 3.87672862e+02 6 1.28247670e+04 -1.78971854e+03 -1.18693660e+04 | 1.28247670e+04 -1.78971854e+03 -1.18693660e+04 7 1.64123022e+03 3.75813088e+03 -2.24914592e+03 | 1.64123022e+03 3.75813088e+03 -2.24914592e+03 8 -1.20030577e+04 -3.57281048e+03 1.37308390e+04 | -1.20030577e+04 -3.57281048e+03 1.37308390e+04 9 -2.46293945e+03 1.60439815e+03 3.87672862e+02 | -2.46293945e+03 1.60439815e+03 3.87672862e+02 10 1.28247670e+04 -1.78971854e+03 -1.18693660e+04 | 1.28247670e+04 -1.78971854e+03 -1.18693660e+04 11 1.64123022e+03 3.75813088e+03 -2.24914592e+03 | 1.64123022e+03 3.75813088e+03 -2.24914592e+03 12 -1.20030577e+04 -3.57281048e+03 1.37308390e+04 | -1.20030577e+04 -3.57281048e+03 1.37308390e+04 13 -2.46293945e+03 1.60439815e+03 3.87672862e+02 | -2.46293945e+03 1.60439815e+03 3.87672862e+02 14 1.28247670e+04 -1.78971854e+03 -1.18693660e+04 | 1.28247670e+04 -1.78971854e+03 -1.18693660e+04 15 1.64123022e+03 3.75813088e+03 -2.24914592e+03 | 1.64123022e+03 3.75813088e+03 -2.24914592e+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)) = 33385.32955559665 2^p V(r_1,...,r_N) = 33385.32955559665 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.30328880e+04 -3.04565526e+04 -9.01380115e+03 | 3.30328880e+04 -3.04565526e+04 -9.01380115e+03 1 -2.15472908e+04 5.94137682e+04 -4.92975613e+04 | -2.15472908e+04 5.94137682e+04 -4.92975613e+04 2 -2.08334042e+04 -3.83842696e+04 4.57340516e+04 | -2.08334042e+04 -3.83842696e+04 4.57340516e+04 3 9.34780695e+03 9.42705404e+03 1.25773109e+04 | 9.34780695e+03 9.42705404e+03 1.25773109e+04 4 3.30328880e+04 -3.04565526e+04 -9.01380115e+03 | 3.30328880e+04 -3.04565526e+04 -9.01380115e+03 5 -2.15472908e+04 5.94137682e+04 -4.92975613e+04 | -2.15472908e+04 5.94137682e+04 -4.92975613e+04 6 -2.08334042e+04 -3.83842696e+04 4.57340516e+04 | -2.08334042e+04 -3.83842696e+04 4.57340516e+04 7 9.34780695e+03 9.42705404e+03 1.25773109e+04 | 9.34780695e+03 9.42705404e+03 1.25773109e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 43041.70804349063 2^p V(r_1,...,r_N) = 43041.70804349028 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.70605675e+04 1.35730000e+04 -3.73634604e+03 | -1.70605675e+04 1.35730000e+04 -3.73634604e+03 1 1.63219850e+04 -1.65240421e+04 -6.73234589e+03 | 1.63219850e+04 -1.65240421e+04 -6.73234589e+03 2 2.47784500e+04 2.55839029e+04 6.71277378e+03 | 2.47784500e+04 2.55839029e+04 6.71277378e+03 3 -2.40398675e+04 -2.26328608e+04 3.75591815e+03 | -2.40398675e+04 -2.26328608e+04 3.75591815e+03 4 -1.70605675e+04 1.35730000e+04 -3.73634604e+03 | -1.70605675e+04 1.35730000e+04 -3.73634604e+03 5 1.63219850e+04 -1.65240421e+04 -6.73234589e+03 | 1.63219850e+04 -1.65240421e+04 -6.73234589e+03 6 2.47784500e+04 2.55839029e+04 6.71277378e+03 | 2.47784500e+04 2.55839029e+04 6.71277378e+03 7 -2.40398675e+04 -2.26328608e+04 3.75591815e+03 | -2.40398675e+04 -2.26328608e+04 3.75591815e+03 8 -1.70605675e+04 1.35730000e+04 -3.73634604e+03 | -1.70605675e+04 1.35730000e+04 -3.73634604e+03 9 1.63219850e+04 -1.65240421e+04 -6.73234589e+03 | 1.63219850e+04 -1.65240421e+04 -6.73234589e+03 10 2.47784500e+04 2.55839029e+04 6.71277378e+03 | 2.47784500e+04 2.55839029e+04 6.71277378e+03 11 -2.40398675e+04 -2.26328608e+04 3.75591815e+03 | -2.40398675e+04 -2.26328608e+04 3.75591815e+03 12 -1.70605675e+04 1.35730000e+04 -3.73634604e+03 | -1.70605675e+04 1.35730000e+04 -3.73634604e+03 13 1.63219850e+04 -1.65240421e+04 -6.73234589e+03 | 1.63219850e+04 -1.65240421e+04 -6.73234589e+03 14 2.47784500e+04 2.55839029e+04 6.71277378e+03 | 2.47784500e+04 2.55839029e+04 6.71277378e+03 15 -2.40398675e+04 -2.26328608e+04 3.75591815e+03 | -2.40398675e+04 -2.26328608e+04 3.75591815e+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)) = 42273.20365053453 2^p V(r_1,...,r_N) = 42273.20365053453 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.94926836e+04 -1.57752181e+04 -1.03754186e+04 | -1.94926836e+04 -1.57752181e+04 -1.03754186e+04 1 1.30978556e+04 1.37262320e+04 -8.72456137e+03 | 1.30978556e+04 1.37262320e+04 -8.72456137e+03 2 9.62602872e+04 -9.38874310e+04 1.34180685e+04 | 9.62602872e+04 -9.38874310e+04 1.34180685e+04 3 -8.98654592e+04 9.59364171e+04 5.68191157e+03 | -8.98654592e+04 9.59364171e+04 5.68191157e+03 4 -1.94926836e+04 -1.57752181e+04 -1.03754186e+04 | -1.94926836e+04 -1.57752181e+04 -1.03754186e+04 5 1.30978556e+04 1.37262320e+04 -8.72456137e+03 | 1.30978556e+04 1.37262320e+04 -8.72456137e+03 6 9.62602872e+04 -9.38874310e+04 1.34180685e+04 | 9.62602872e+04 -9.38874310e+04 1.34180685e+04 7 -8.98654592e+04 9.59364171e+04 5.68191157e+03 | -8.98654592e+04 9.59364171e+04 5.68191157e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 17649.378145286515 2^p V(r_1,...,r_N) = 17649.378145286526 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.70800610e+04 -1.63949604e+04 2.28007819e+04 | -1.70800610e+04 -1.63949604e+04 2.28007819e+04 1 1.09009087e+04 6.27992056e+03 1.10253917e+04 | 1.09009087e+04 6.27992056e+03 1.10253917e+04 2 2.08312784e+04 -5.76653757e+03 -1.49773440e+04 | 2.08312784e+04 -5.76653757e+03 -1.49773440e+04 3 -1.46521261e+04 1.58815774e+04 -1.88488296e+04 | -1.46521261e+04 1.58815774e+04 -1.88488296e+04 4 -1.70800610e+04 -1.63949604e+04 2.28007819e+04 | -1.70800610e+04 -1.63949604e+04 2.28007819e+04 5 1.09009087e+04 6.27992056e+03 1.10253917e+04 | 1.09009087e+04 6.27992056e+03 1.10253917e+04 6 2.08312784e+04 -5.76653757e+03 -1.49773440e+04 | 2.08312784e+04 -5.76653757e+03 -1.49773440e+04 7 -1.46521261e+04 1.58815774e+04 -1.88488296e+04 | -1.46521261e+04 1.58815774e+04 -1.88488296e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 571148.0264555529 2^p V(r_1,...,r_N) = 571148.0264555246 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.04390532e+05 -6.63142142e+04 4.61324966e+04 | -1.04390532e+05 -6.63142142e+04 4.61324966e+04 1 1.52942415e+05 1.10051387e+05 1.66788798e+05 | 1.52942415e+05 1.10051387e+05 1.66788798e+05 2 6.15935107e+04 -6.69810315e+04 -1.02728165e+05 | 6.15935107e+04 -6.69810315e+04 -1.02728165e+05 3 -1.10145394e+05 2.32438587e+04 -1.10193129e+05 | -1.10145394e+05 2.32438587e+04 -1.10193129e+05 4 -1.04390532e+05 -6.63142142e+04 4.61324966e+04 | -1.04390532e+05 -6.63142142e+04 4.61324966e+04 5 1.52942415e+05 1.10051387e+05 1.66788798e+05 | 1.52942415e+05 1.10051387e+05 1.66788798e+05 6 6.15935107e+04 -6.69810315e+04 -1.02728165e+05 | 6.15935107e+04 -6.69810315e+04 -1.02728165e+05 7 -1.10145394e+05 2.32438587e+04 -1.10193129e+05 | -1.10145394e+05 2.32438587e+04 -1.10193129e+05 8 -1.04390532e+05 -6.63142142e+04 4.61324966e+04 | -1.04390532e+05 -6.63142142e+04 4.61324966e+04 9 1.52942415e+05 1.10051387e+05 1.66788798e+05 | 1.52942415e+05 1.10051387e+05 1.66788798e+05 10 6.15935107e+04 -6.69810315e+04 -1.02728165e+05 | 6.15935107e+04 -6.69810315e+04 -1.02728165e+05 11 -1.10145394e+05 2.32438587e+04 -1.10193129e+05 | -1.10145394e+05 2.32438587e+04 -1.10193129e+05 12 -1.04390532e+05 -6.63142142e+04 4.61324966e+04 | -1.04390532e+05 -6.63142142e+04 4.61324966e+04 13 1.52942415e+05 1.10051387e+05 1.66788798e+05 | 1.52942415e+05 1.10051387e+05 1.66788798e+05 14 6.15935107e+04 -6.69810315e+04 -1.02728165e+05 | 6.15935107e+04 -6.69810315e+04 -1.02728165e+05 15 -1.10145394e+05 2.32438587e+04 -1.10193129e+05 | -1.10145394e+05 2.32438587e+04 -1.10193129e+05 16 -1.04390532e+05 -6.63142142e+04 4.61324966e+04 | -1.04390532e+05 -6.63142142e+04 4.61324966e+04 17 1.52942415e+05 1.10051387e+05 1.66788798e+05 | 1.52942415e+05 1.10051387e+05 1.66788798e+05 18 6.15935107e+04 -6.69810315e+04 -1.02728165e+05 | 6.15935107e+04 -6.69810315e+04 -1.02728165e+05 19 -1.10145394e+05 2.32438587e+04 -1.10193129e+05 | -1.10145394e+05 2.32438587e+04 -1.10193129e+05 20 -1.04390532e+05 -6.63142142e+04 4.61324966e+04 | -1.04390532e+05 -6.63142142e+04 4.61324966e+04 21 1.52942415e+05 1.10051387e+05 1.66788798e+05 | 1.52942415e+05 1.10051387e+05 1.66788798e+05 22 6.15935107e+04 -6.69810315e+04 -1.02728165e+05 | 6.15935107e+04 -6.69810315e+04 -1.02728165e+05 23 -1.10145394e+05 2.32438587e+04 -1.10193129e+05 | -1.10145394e+05 2.32438587e+04 -1.10193129e+05 24 -1.04390532e+05 -6.63142142e+04 4.61324966e+04 | -1.04390532e+05 -6.63142142e+04 4.61324966e+04 25 1.52942415e+05 1.10051387e+05 1.66788798e+05 | 1.52942415e+05 1.10051387e+05 1.66788798e+05 26 6.15935107e+04 -6.69810315e+04 -1.02728165e+05 | 6.15935107e+04 -6.69810315e+04 -1.02728165e+05 27 -1.10145394e+05 2.32438587e+04 -1.10193129e+05 | -1.10145394e+05 2.32438587e+04 -1.10193129e+05 28 -1.04390532e+05 -6.63142142e+04 4.61324966e+04 | -1.04390532e+05 -6.63142142e+04 4.61324966e+04 29 1.52942415e+05 1.10051387e+05 1.66788798e+05 | 1.52942415e+05 1.10051387e+05 1.66788798e+05 30 6.15935107e+04 -6.69810315e+04 -1.02728165e+05 | 6.15935107e+04 -6.69810315e+04 -1.02728165e+05 31 -1.10145394e+05 2.32438587e+04 -1.10193129e+05 | -1.10145394e+05 2.32438587e+04 -1.10193129e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 175992.06200087443 2^p V(r_1,...,r_N) = 175992.06200087463 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.20032976e+05 4.62926701e+04 -1.21985281e+05 | 1.20032976e+05 4.62926701e+04 -1.21985281e+05 1 -4.55286013e+04 -4.56143666e+04 -3.07732852e+04 | -4.55286013e+04 -4.56143666e+04 -3.07732852e+04 2 -9.17907372e+04 6.40648618e+03 1.17480438e+05 | -9.17907372e+04 6.40648618e+03 1.17480438e+05 3 1.72863625e+04 -7.08478968e+03 3.52781280e+04 | 1.72863625e+04 -7.08478968e+03 3.52781280e+04 4 1.20032976e+05 4.62926701e+04 -1.21985281e+05 | 1.20032976e+05 4.62926701e+04 -1.21985281e+05 5 -4.55286013e+04 -4.56143666e+04 -3.07732852e+04 | -4.55286013e+04 -4.56143666e+04 -3.07732852e+04 6 -9.17907372e+04 6.40648618e+03 1.17480438e+05 | -9.17907372e+04 6.40648618e+03 1.17480438e+05 7 1.72863625e+04 -7.08478968e+03 3.52781280e+04 | 1.72863625e+04 -7.08478968e+03 3.52781280e+04 8 1.20032976e+05 4.62926701e+04 -1.21985281e+05 | 1.20032976e+05 4.62926701e+04 -1.21985281e+05 9 -4.55286013e+04 -4.56143666e+04 -3.07732852e+04 | -4.55286013e+04 -4.56143666e+04 -3.07732852e+04 10 -9.17907372e+04 6.40648618e+03 1.17480438e+05 | -9.17907372e+04 6.40648618e+03 1.17480438e+05 11 1.72863625e+04 -7.08478968e+03 3.52781280e+04 | 1.72863625e+04 -7.08478968e+03 3.52781280e+04 12 1.20032976e+05 4.62926701e+04 -1.21985281e+05 | 1.20032976e+05 4.62926701e+04 -1.21985281e+05 13 -4.55286013e+04 -4.56143666e+04 -3.07732852e+04 | -4.55286013e+04 -4.56143666e+04 -3.07732852e+04 14 -9.17907372e+04 6.40648618e+03 1.17480438e+05 | -9.17907372e+04 6.40648618e+03 1.17480438e+05 15 1.72863625e+04 -7.08478968e+03 3.52781280e+04 | 1.72863625e+04 -7.08478968e+03 3.52781280e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 162393.15743190754 2^p V(r_1,...,r_N) = 162393.15743190722 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.00981786e+04 -8.57051669e+04 -2.87807928e+04 | -2.00981786e+04 -8.57051669e+04 -2.87807928e+04 1 3.59097590e+04 6.30705108e+04 -1.35414884e+04 | 3.59097590e+04 6.30705108e+04 -1.35414884e+04 2 -4.89966752e+04 -7.57006196e+04 1.33049382e+04 | -4.89966752e+04 -7.57006196e+04 1.33049382e+04 3 3.31850948e+04 9.83352757e+04 2.90173430e+04 | 3.31850948e+04 9.83352757e+04 2.90173430e+04 4 -2.00981786e+04 -8.57051669e+04 -2.87807928e+04 | -2.00981786e+04 -8.57051669e+04 -2.87807928e+04 5 3.59097590e+04 6.30705108e+04 -1.35414884e+04 | 3.59097590e+04 6.30705108e+04 -1.35414884e+04 6 -4.89966752e+04 -7.57006196e+04 1.33049382e+04 | -4.89966752e+04 -7.57006196e+04 1.33049382e+04 7 3.31850948e+04 9.83352757e+04 2.90173430e+04 | 3.31850948e+04 9.83352757e+04 2.90173430e+04 8 -2.00981786e+04 -8.57051669e+04 -2.87807928e+04 | -2.00981786e+04 -8.57051669e+04 -2.87807928e+04 9 3.59097590e+04 6.30705108e+04 -1.35414884e+04 | 3.59097590e+04 6.30705108e+04 -1.35414884e+04 10 -4.89966752e+04 -7.57006196e+04 1.33049382e+04 | -4.89966752e+04 -7.57006196e+04 1.33049382e+04 11 3.31850948e+04 9.83352757e+04 2.90173430e+04 | 3.31850948e+04 9.83352757e+04 2.90173430e+04 12 -2.00981786e+04 -8.57051669e+04 -2.87807928e+04 | -2.00981786e+04 -8.57051669e+04 -2.87807928e+04 13 3.59097590e+04 6.30705108e+04 -1.35414884e+04 | 3.59097590e+04 6.30705108e+04 -1.35414884e+04 14 -4.89966752e+04 -7.57006196e+04 1.33049382e+04 | -4.89966752e+04 -7.57006196e+04 1.33049382e+04 15 3.31850948e+04 9.83352757e+04 2.90173430e+04 | 3.31850948e+04 9.83352757e+04 2.90173430e+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)) = 147798.08242404502 2^p V(r_1,...,r_N) = 147798.08242404493 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.18332468e+03 -3.06798271e+05 -2.63443475e+05 | -6.18332468e+03 -3.06798271e+05 -2.63443475e+05 1 2.34107029e+04 3.05145288e+04 -4.69871663e+04 | 2.34107029e+04 3.05145288e+04 -4.69871663e+04 2 1.39928271e+04 -4.14754906e+04 3.53826146e+04 | 1.39928271e+04 -4.14754906e+04 3.53826146e+04 3 -3.12202054e+04 3.17759233e+05 2.75048026e+05 | -3.12202054e+04 3.17759233e+05 2.75048026e+05 4 -6.18332468e+03 -3.06798271e+05 -2.63443475e+05 | -6.18332468e+03 -3.06798271e+05 -2.63443475e+05 5 2.34107029e+04 3.05145288e+04 -4.69871663e+04 | 2.34107029e+04 3.05145288e+04 -4.69871663e+04 6 1.39928271e+04 -4.14754906e+04 3.53826146e+04 | 1.39928271e+04 -4.14754906e+04 3.53826146e+04 7 -3.12202054e+04 3.17759233e+05 2.75048026e+05 | -3.12202054e+04 3.17759233e+05 2.75048026e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 119781.64506251046 2^p V(r_1,...,r_N) = 119781.64506250966 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.37324005e+04 -1.54316833e+04 -1.37253114e+04 | -1.37324005e+04 -1.54316833e+04 -1.37253114e+04 1 2.99053487e+04 -5.14131705e+04 7.33687488e+04 | 2.99053487e+04 -5.14131705e+04 7.33687488e+04 2 2.94220934e+04 7.06573985e+04 -5.33549999e+04 | 2.94220934e+04 7.06573985e+04 -5.33549999e+04 3 -4.55950417e+04 -3.81254461e+03 -6.28843749e+03 | -4.55950417e+04 -3.81254461e+03 -6.28843749e+03 4 -1.37324005e+04 -1.54316833e+04 -1.37253114e+04 | -1.37324005e+04 -1.54316833e+04 -1.37253114e+04 5 2.99053487e+04 -5.14131705e+04 7.33687488e+04 | 2.99053487e+04 -5.14131705e+04 7.33687488e+04 6 2.94220934e+04 7.06573985e+04 -5.33549999e+04 | 2.94220934e+04 7.06573985e+04 -5.33549999e+04 7 -4.55950417e+04 -3.81254461e+03 -6.28843749e+03 | -4.55950417e+04 -3.81254461e+03 -6.28843749e+03 8 -1.37324005e+04 -1.54316833e+04 -1.37253114e+04 | -1.37324005e+04 -1.54316833e+04 -1.37253114e+04 9 2.99053487e+04 -5.14131705e+04 7.33687488e+04 | 2.99053487e+04 -5.14131705e+04 7.33687488e+04 10 2.94220934e+04 7.06573985e+04 -5.33549999e+04 | 2.94220934e+04 7.06573985e+04 -5.33549999e+04 11 -4.55950417e+04 -3.81254461e+03 -6.28843749e+03 | -4.55950417e+04 -3.81254461e+03 -6.28843749e+03 12 -1.37324005e+04 -1.54316833e+04 -1.37253114e+04 | -1.37324005e+04 -1.54316833e+04 -1.37253114e+04 13 2.99053487e+04 -5.14131705e+04 7.33687488e+04 | 2.99053487e+04 -5.14131705e+04 7.33687488e+04 14 2.94220934e+04 7.06573985e+04 -5.33549999e+04 | 2.94220934e+04 7.06573985e+04 -5.33549999e+04 15 -4.55950417e+04 -3.81254461e+03 -6.28843749e+03 | -4.55950417e+04 -3.81254461e+03 -6.28843749e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 100413.89783544937 2^p V(r_1,...,r_N) = 100413.89783544948 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.40093253e+05 8.56305160e+04 -1.58699364e+04 | -1.40093253e+05 8.56305160e+04 -1.58699364e+04 1 1.19317188e+05 -9.27214668e+04 -3.20081010e+04 | 1.19317188e+05 -9.27214668e+04 -3.20081010e+04 2 1.22075040e+05 -9.06371739e+04 3.08373329e+04 | 1.22075040e+05 -9.06371739e+04 3.08373329e+04 3 -1.01298975e+05 9.77281246e+04 1.70407045e+04 | -1.01298975e+05 9.77281246e+04 1.70407045e+04 4 -1.40093253e+05 8.56305160e+04 -1.58699364e+04 | -1.40093253e+05 8.56305160e+04 -1.58699364e+04 5 1.19317188e+05 -9.27214668e+04 -3.20081010e+04 | 1.19317188e+05 -9.27214668e+04 -3.20081010e+04 6 1.22075040e+05 -9.06371739e+04 3.08373329e+04 | 1.22075040e+05 -9.06371739e+04 3.08373329e+04 7 -1.01298975e+05 9.77281246e+04 1.70407045e+04 | -1.01298975e+05 9.77281246e+04 1.70407045e+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)) = 52429.601185631785 2^p V(r_1,...,r_N) = 52429.60118563173 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.49499294e+04 -1.54565981e+04 4.96520755e+04 | -5.49499294e+04 -1.54565981e+04 4.96520755e+04 1 4.02575465e+04 1.08972749e+04 3.86464053e+04 | 4.02575465e+04 1.08972749e+04 3.86464053e+04 2 6.40132145e+04 -2.28165738e+04 -5.38058705e+04 | 6.40132145e+04 -2.28165738e+04 -5.38058705e+04 3 -4.93208316e+04 2.73758970e+04 -3.44926104e+04 | -4.93208316e+04 2.73758970e+04 -3.44926104e+04 4 -5.49499294e+04 -1.54565981e+04 4.96520755e+04 | -5.49499294e+04 -1.54565981e+04 4.96520755e+04 5 4.02575465e+04 1.08972749e+04 3.86464053e+04 | 4.02575465e+04 1.08972749e+04 3.86464053e+04 6 6.40132145e+04 -2.28165738e+04 -5.38058705e+04 | 6.40132145e+04 -2.28165738e+04 -5.38058705e+04 7 -4.93208316e+04 2.73758970e+04 -3.44926104e+04 | -4.93208316e+04 2.73758970e+04 -3.44926104e+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)) = -18.26103055770373 2^p V(r_1,...,r_N) = -18.26103055770379 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.05938797e-01 3.41776253e-01 -6.92034134e-01 | -5.05938797e-01 3.41776253e-01 -6.92034134e-01 1 -2.00984020e-01 -2.48847700e-01 -3.37061664e-01 | -2.00984020e-01 -2.48847700e-01 -3.37061664e-01 2 9.65315541e-01 8.64463046e-02 7.33774382e-01 | 9.65315541e-01 8.64463046e-02 7.33774382e-01 3 -2.58392725e-01 -1.79374858e-01 2.95321416e-01 | -2.58392725e-01 -1.79374858e-01 2.95321416e-01 4 -5.05938797e-01 3.41776253e-01 -6.92034134e-01 | -5.05938797e-01 3.41776253e-01 -6.92034134e-01 5 -2.00984020e-01 -2.48847700e-01 -3.37061664e-01 | -2.00984020e-01 -2.48847700e-01 -3.37061664e-01 6 9.65315541e-01 8.64463046e-02 7.33774382e-01 | 9.65315541e-01 8.64463046e-02 7.33774382e-01 7 -2.58392725e-01 -1.79374858e-01 2.95321416e-01 | -2.58392725e-01 -1.79374858e-01 2.95321416e-01 8 -5.05938797e-01 3.41776253e-01 -6.92034134e-01 | -5.05938797e-01 3.41776253e-01 -6.92034134e-01 9 -2.00984020e-01 -2.48847700e-01 -3.37061664e-01 | -2.00984020e-01 -2.48847700e-01 -3.37061664e-01 10 9.65315541e-01 8.64463046e-02 7.33774382e-01 | 9.65315541e-01 8.64463046e-02 7.33774382e-01 11 -2.58392725e-01 -1.79374858e-01 2.95321416e-01 | -2.58392725e-01 -1.79374858e-01 2.95321416e-01 12 -5.05938797e-01 3.41776253e-01 -6.92034134e-01 | -5.05938797e-01 3.41776253e-01 -6.92034134e-01 13 -2.00984020e-01 -2.48847700e-01 -3.37061664e-01 | -2.00984020e-01 -2.48847700e-01 -3.37061664e-01 14 9.65315541e-01 8.64463046e-02 7.33774382e-01 | 9.65315541e-01 8.64463046e-02 7.33774382e-01 15 -2.58392725e-01 -1.79374858e-01 2.95321416e-01 | -2.58392725e-01 -1.79374858e-01 2.95321416e-01 16 -5.05938797e-01 3.41776253e-01 -6.92034134e-01 | -5.05938797e-01 3.41776253e-01 -6.92034134e-01 17 -2.00984020e-01 -2.48847700e-01 -3.37061664e-01 | -2.00984020e-01 -2.48847700e-01 -3.37061664e-01 18 9.65315541e-01 8.64463046e-02 7.33774382e-01 | 9.65315541e-01 8.64463046e-02 7.33774382e-01 19 -2.58392725e-01 -1.79374858e-01 2.95321416e-01 | -2.58392725e-01 -1.79374858e-01 2.95321416e-01 20 -5.05938797e-01 3.41776253e-01 -6.92034134e-01 | -5.05938797e-01 3.41776253e-01 -6.92034134e-01 21 -2.00984020e-01 -2.48847700e-01 -3.37061664e-01 | -2.00984020e-01 -2.48847700e-01 -3.37061664e-01 22 9.65315541e-01 8.64463046e-02 7.33774382e-01 | 9.65315541e-01 8.64463046e-02 7.33774382e-01 23 -2.58392725e-01 -1.79374858e-01 2.95321416e-01 | -2.58392725e-01 -1.79374858e-01 2.95321416e-01 24 -5.05938797e-01 3.41776253e-01 -6.92034134e-01 | -5.05938797e-01 3.41776253e-01 -6.92034134e-01 25 -2.00984020e-01 -2.48847700e-01 -3.37061664e-01 | -2.00984020e-01 -2.48847700e-01 -3.37061664e-01 26 9.65315541e-01 8.64463046e-02 7.33774382e-01 | 9.65315541e-01 8.64463046e-02 7.33774382e-01 27 -2.58392725e-01 -1.79374858e-01 2.95321416e-01 | -2.58392725e-01 -1.79374858e-01 2.95321416e-01 28 -5.05938797e-01 3.41776253e-01 -6.92034134e-01 | -5.05938797e-01 3.41776253e-01 -6.92034134e-01 29 -2.00984020e-01 -2.48847700e-01 -3.37061664e-01 | -2.00984020e-01 -2.48847700e-01 -3.37061664e-01 30 9.65315541e-01 8.64463046e-02 7.33774382e-01 | 9.65315541e-01 8.64463046e-02 7.33774382e-01 31 -2.58392725e-01 -1.79374858e-01 2.95321416e-01 | -2.58392725e-01 -1.79374858e-01 2.95321416e-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)) = -6.033151603447771 2^p V(r_1,...,r_N) = -6.033151603447774 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.83415386e-02 -2.88811800e-01 7.85751590e-01 | -5.83415386e-02 -2.88811800e-01 7.85751590e-01 1 1.97210944e-01 2.10087405e-01 8.30049895e-01 | 1.97210944e-01 2.10087405e-01 8.30049895e-01 2 2.89367413e-01 -2.76335098e-01 -7.61123209e-01 | 2.89367413e-01 -2.76335098e-01 -7.61123209e-01 3 -4.28236818e-01 3.55059492e-01 -8.54678276e-01 | -4.28236818e-01 3.55059492e-01 -8.54678276e-01 4 -5.83415386e-02 -2.88811800e-01 7.85751590e-01 | -5.83415386e-02 -2.88811800e-01 7.85751590e-01 5 1.97210944e-01 2.10087405e-01 8.30049895e-01 | 1.97210944e-01 2.10087405e-01 8.30049895e-01 6 2.89367413e-01 -2.76335098e-01 -7.61123209e-01 | 2.89367413e-01 -2.76335098e-01 -7.61123209e-01 7 -4.28236818e-01 3.55059492e-01 -8.54678276e-01 | -4.28236818e-01 3.55059492e-01 -8.54678276e-01 8 -5.83415386e-02 -2.88811800e-01 7.85751590e-01 | -5.83415386e-02 -2.88811800e-01 7.85751590e-01 9 1.97210944e-01 2.10087405e-01 8.30049895e-01 | 1.97210944e-01 2.10087405e-01 8.30049895e-01 10 2.89367413e-01 -2.76335098e-01 -7.61123209e-01 | 2.89367413e-01 -2.76335098e-01 -7.61123209e-01 11 -4.28236818e-01 3.55059492e-01 -8.54678276e-01 | -4.28236818e-01 3.55059492e-01 -8.54678276e-01 12 -5.83415386e-02 -2.88811800e-01 7.85751590e-01 | -5.83415386e-02 -2.88811800e-01 7.85751590e-01 13 1.97210944e-01 2.10087405e-01 8.30049895e-01 | 1.97210944e-01 2.10087405e-01 8.30049895e-01 14 2.89367413e-01 -2.76335098e-01 -7.61123209e-01 | 2.89367413e-01 -2.76335098e-01 -7.61123209e-01 15 -4.28236818e-01 3.55059492e-01 -8.54678276e-01 | -4.28236818e-01 3.55059492e-01 -8.54678276e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -10.336294595813076 2^p V(r_1,...,r_N) = -10.336294595813081 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.32628489e+00 1.51589307e+00 1.00931238e+00 | 1.32628489e+00 1.51589307e+00 1.00931238e+00 1 -1.15099386e+00 -1.64110797e+00 8.18857237e-01 | -1.15099386e+00 -1.64110797e+00 8.18857237e-01 2 -1.72228154e+00 2.07317488e+00 -9.75343948e-01 | -1.72228154e+00 2.07317488e+00 -9.75343948e-01 3 1.54699051e+00 -1.94795998e+00 -8.52825674e-01 | 1.54699051e+00 -1.94795998e+00 -8.52825674e-01 4 1.32628489e+00 1.51589307e+00 1.00931238e+00 | 1.32628489e+00 1.51589307e+00 1.00931238e+00 5 -1.15099386e+00 -1.64110797e+00 8.18857237e-01 | -1.15099386e+00 -1.64110797e+00 8.18857237e-01 6 -1.72228154e+00 2.07317488e+00 -9.75343948e-01 | -1.72228154e+00 2.07317488e+00 -9.75343948e-01 7 1.54699051e+00 -1.94795998e+00 -8.52825674e-01 | 1.54699051e+00 -1.94795998e+00 -8.52825674e-01 8 1.32628489e+00 1.51589307e+00 1.00931238e+00 | 1.32628489e+00 1.51589307e+00 1.00931238e+00 9 -1.15099386e+00 -1.64110797e+00 8.18857237e-01 | -1.15099386e+00 -1.64110797e+00 8.18857237e-01 10 -1.72228154e+00 2.07317488e+00 -9.75343948e-01 | -1.72228154e+00 2.07317488e+00 -9.75343948e-01 11 1.54699051e+00 -1.94795998e+00 -8.52825674e-01 | 1.54699051e+00 -1.94795998e+00 -8.52825674e-01 12 1.32628489e+00 1.51589307e+00 1.00931238e+00 | 1.32628489e+00 1.51589307e+00 1.00931238e+00 13 -1.15099386e+00 -1.64110797e+00 8.18857237e-01 | -1.15099386e+00 -1.64110797e+00 8.18857237e-01 14 -1.72228154e+00 2.07317488e+00 -9.75343948e-01 | -1.72228154e+00 2.07317488e+00 -9.75343948e-01 15 1.54699051e+00 -1.94795998e+00 -8.52825674e-01 | 1.54699051e+00 -1.94795998e+00 -8.52825674e-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)) = -3.592906459721074 2^p V(r_1,...,r_N) = -3.5929064597210743 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.37596074e+00 1.25833771e+00 1.08945809e+00 | 1.37596074e+00 1.25833771e+00 1.08945809e+00 1 -7.77848509e-01 -1.92802630e+00 1.40328919e+00 | -7.77848509e-01 -1.92802630e+00 1.40328919e+00 2 -8.85074578e-01 1.40203449e+00 -1.78603288e+00 | -8.85074578e-01 1.40203449e+00 -1.78603288e+00 3 2.86962347e-01 -7.32345904e-01 -7.06714407e-01 | 2.86962347e-01 -7.32345904e-01 -7.06714407e-01 4 1.37596074e+00 1.25833771e+00 1.08945809e+00 | 1.37596074e+00 1.25833771e+00 1.08945809e+00 5 -7.77848509e-01 -1.92802630e+00 1.40328919e+00 | -7.77848509e-01 -1.92802630e+00 1.40328919e+00 6 -8.85074578e-01 1.40203449e+00 -1.78603288e+00 | -8.85074578e-01 1.40203449e+00 -1.78603288e+00 7 2.86962347e-01 -7.32345904e-01 -7.06714407e-01 | 2.86962347e-01 -7.32345904e-01 -7.06714407e-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)) = -6.358577150671965 2^p V(r_1,...,r_N) = -6.358577150671983 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.43658508e-01 1.06424090e-01 -6.10195853e-01 | 8.43658508e-01 1.06424090e-01 -6.10195853e-01 1 -8.22360939e-01 3.31576644e-01 -6.42116839e-01 | -8.22360939e-01 3.31576644e-01 -6.42116839e-01 2 -8.30370711e-01 -2.94592000e-01 6.86073909e-01 | -8.30370711e-01 -2.94592000e-01 6.86073909e-01 3 8.09073143e-01 -1.43408734e-01 5.66238783e-01 | 8.09073143e-01 -1.43408734e-01 5.66238783e-01 4 8.43658508e-01 1.06424090e-01 -6.10195853e-01 | 8.43658508e-01 1.06424090e-01 -6.10195853e-01 5 -8.22360939e-01 3.31576644e-01 -6.42116839e-01 | -8.22360939e-01 3.31576644e-01 -6.42116839e-01 6 -8.30370711e-01 -2.94592000e-01 6.86073909e-01 | -8.30370711e-01 -2.94592000e-01 6.86073909e-01 7 8.09073143e-01 -1.43408734e-01 5.66238783e-01 | 8.09073143e-01 -1.43408734e-01 5.66238783e-01 8 8.43658508e-01 1.06424090e-01 -6.10195853e-01 | 8.43658508e-01 1.06424090e-01 -6.10195853e-01 9 -8.22360939e-01 3.31576644e-01 -6.42116839e-01 | -8.22360939e-01 3.31576644e-01 -6.42116839e-01 10 -8.30370711e-01 -2.94592000e-01 6.86073909e-01 | -8.30370711e-01 -2.94592000e-01 6.86073909e-01 11 8.09073143e-01 -1.43408734e-01 5.66238783e-01 | 8.09073143e-01 -1.43408734e-01 5.66238783e-01 12 8.43658508e-01 1.06424090e-01 -6.10195853e-01 | 8.43658508e-01 1.06424090e-01 -6.10195853e-01 13 -8.22360939e-01 3.31576644e-01 -6.42116839e-01 | -8.22360939e-01 3.31576644e-01 -6.42116839e-01 14 -8.30370711e-01 -2.94592000e-01 6.86073909e-01 | -8.30370711e-01 -2.94592000e-01 6.86073909e-01 15 8.09073143e-01 -1.43408734e-01 5.66238783e-01 | 8.09073143e-01 -1.43408734e-01 5.66238783e-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)) = -2.401178079055861 2^p V(r_1,...,r_N) = -2.401178079055861 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.16383229e-01 6.09854241e-01 8.03343846e-01 | 6.16383229e-01 6.09854241e-01 8.03343846e-01 1 -1.10910603e+00 -2.92795331e-01 9.01595678e-01 | -1.10910603e+00 -2.92795331e-01 9.01595678e-01 2 -4.61507484e-01 2.21981645e-01 -4.31741419e-01 | -4.61507484e-01 2.21981645e-01 -4.31741419e-01 3 9.54230281e-01 -5.39040555e-01 -1.27319811e+00 | 9.54230281e-01 -5.39040555e-01 -1.27319811e+00 4 6.16383229e-01 6.09854241e-01 8.03343846e-01 | 6.16383229e-01 6.09854241e-01 8.03343846e-01 5 -1.10910603e+00 -2.92795331e-01 9.01595678e-01 | -1.10910603e+00 -2.92795331e-01 9.01595678e-01 6 -4.61507484e-01 2.21981645e-01 -4.31741419e-01 | -4.61507484e-01 2.21981645e-01 -4.31741419e-01 7 9.54230281e-01 -5.39040555e-01 -1.27319811e+00 | 9.54230281e-01 -5.39040555e-01 -1.27319811e+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)) = -2.6208413043202397 2^p V(r_1,...,r_N) = -2.6208413043202405 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.51195297e-01 1.02007174e+00 1.62647523e-01 | 9.51195297e-01 1.02007174e+00 1.62647523e-01 1 -9.54451590e-01 -1.09932347e+00 -6.70416498e-02 | -9.54451590e-01 -1.09932347e+00 -6.70416498e-02 2 -6.49550466e-01 8.25423823e-01 1.75950226e-01 | -6.49550466e-01 8.25423823e-01 1.75950226e-01 3 6.52806759e-01 -7.46172085e-01 -2.71556099e-01 | 6.52806759e-01 -7.46172085e-01 -2.71556099e-01 4 9.51195297e-01 1.02007174e+00 1.62647523e-01 | 9.51195297e-01 1.02007174e+00 1.62647523e-01 5 -9.54451590e-01 -1.09932347e+00 -6.70416498e-02 | -9.54451590e-01 -1.09932347e+00 -6.70416498e-02 6 -6.49550466e-01 8.25423823e-01 1.75950226e-01 | -6.49550466e-01 8.25423823e-01 1.75950226e-01 7 6.52806759e-01 -7.46172085e-01 -2.71556099e-01 | 6.52806759e-01 -7.46172085e-01 -2.71556099e-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)) = 5064.031631473113 2^p V(r_1,...,r_N) = 5064.031631473019 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.89815250e+02 1.22808202e+03 1.83879194e+03 | 3.89815250e+02 1.22808202e+03 1.83879194e+03 1 3.81848253e+02 8.70770596e+01 3.02211000e+02 | 3.81848253e+02 8.70770596e+01 3.02211000e+02 2 -1.30666100e+03 7.64493243e+02 -6.92681912e+02 | -1.30666100e+03 7.64493243e+02 -6.92681912e+02 3 5.34997500e+02 -2.07965232e+03 -1.44832102e+03 | 5.34997500e+02 -2.07965232e+03 -1.44832102e+03 4 3.89815250e+02 1.22808202e+03 1.83879194e+03 | 3.89815250e+02 1.22808202e+03 1.83879194e+03 5 3.81848253e+02 8.70770596e+01 3.02211000e+02 | 3.81848253e+02 8.70770596e+01 3.02211000e+02 6 -1.30666100e+03 7.64493243e+02 -6.92681912e+02 | -1.30666100e+03 7.64493243e+02 -6.92681912e+02 7 5.34997500e+02 -2.07965232e+03 -1.44832102e+03 | 5.34997500e+02 -2.07965232e+03 -1.44832102e+03 8 3.89815250e+02 1.22808202e+03 1.83879194e+03 | 3.89815250e+02 1.22808202e+03 1.83879194e+03 9 3.81848253e+02 8.70770596e+01 3.02211000e+02 | 3.81848253e+02 8.70770596e+01 3.02211000e+02 10 -1.30666100e+03 7.64493243e+02 -6.92681912e+02 | -1.30666100e+03 7.64493243e+02 -6.92681912e+02 11 5.34997500e+02 -2.07965232e+03 -1.44832102e+03 | 5.34997500e+02 -2.07965232e+03 -1.44832102e+03 12 3.89815250e+02 1.22808202e+03 1.83879194e+03 | 3.89815250e+02 1.22808202e+03 1.83879194e+03 13 3.81848253e+02 8.70770596e+01 3.02211000e+02 | 3.81848253e+02 8.70770596e+01 3.02211000e+02 14 -1.30666100e+03 7.64493243e+02 -6.92681912e+02 | -1.30666100e+03 7.64493243e+02 -6.92681912e+02 15 5.34997500e+02 -2.07965232e+03 -1.44832102e+03 | 5.34997500e+02 -2.07965232e+03 -1.44832102e+03 16 3.89815250e+02 1.22808202e+03 1.83879194e+03 | 3.89815250e+02 1.22808202e+03 1.83879194e+03 17 3.81848253e+02 8.70770596e+01 3.02211000e+02 | 3.81848253e+02 8.70770596e+01 3.02211000e+02 18 -1.30666100e+03 7.64493243e+02 -6.92681912e+02 | -1.30666100e+03 7.64493243e+02 -6.92681912e+02 19 5.34997500e+02 -2.07965232e+03 -1.44832102e+03 | 5.34997500e+02 -2.07965232e+03 -1.44832102e+03 20 3.89815250e+02 1.22808202e+03 1.83879194e+03 | 3.89815250e+02 1.22808202e+03 1.83879194e+03 21 3.81848253e+02 8.70770596e+01 3.02211000e+02 | 3.81848253e+02 8.70770596e+01 3.02211000e+02 22 -1.30666100e+03 7.64493243e+02 -6.92681912e+02 | -1.30666100e+03 7.64493243e+02 -6.92681912e+02 23 5.34997500e+02 -2.07965232e+03 -1.44832102e+03 | 5.34997500e+02 -2.07965232e+03 -1.44832102e+03 24 3.89815250e+02 1.22808202e+03 1.83879194e+03 | 3.89815250e+02 1.22808202e+03 1.83879194e+03 25 3.81848253e+02 8.70770596e+01 3.02211000e+02 | 3.81848253e+02 8.70770596e+01 3.02211000e+02 26 -1.30666100e+03 7.64493243e+02 -6.92681912e+02 | -1.30666100e+03 7.64493243e+02 -6.92681912e+02 27 5.34997500e+02 -2.07965232e+03 -1.44832102e+03 | 5.34997500e+02 -2.07965232e+03 -1.44832102e+03 28 3.89815250e+02 1.22808202e+03 1.83879194e+03 | 3.89815250e+02 1.22808202e+03 1.83879194e+03 29 3.81848253e+02 8.70770596e+01 3.02211000e+02 | 3.81848253e+02 8.70770596e+01 3.02211000e+02 30 -1.30666100e+03 7.64493243e+02 -6.92681912e+02 | -1.30666100e+03 7.64493243e+02 -6.92681912e+02 31 5.34997500e+02 -2.07965232e+03 -1.44832102e+03 | 5.34997500e+02 -2.07965232e+03 -1.44832102e+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)) = 1533.3827286965022 2^p V(r_1,...,r_N) = 1533.3827286965054 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.60973023e+02 -1.48403674e+02 -6.02586090e+02 | 4.60973023e+02 -1.48403674e+02 -6.02586090e+02 1 -4.99748651e+02 1.73666557e+02 -6.45036770e+02 | -4.99748651e+02 1.73666557e+02 -6.45036770e+02 2 -8.72978223e+02 -1.30817723e+02 6.35977040e+02 | -8.72978223e+02 -1.30817723e+02 6.35977040e+02 3 9.11753851e+02 1.05554840e+02 6.11645821e+02 | 9.11753851e+02 1.05554840e+02 6.11645821e+02 4 4.60973023e+02 -1.48403674e+02 -6.02586090e+02 | 4.60973023e+02 -1.48403674e+02 -6.02586090e+02 5 -4.99748651e+02 1.73666557e+02 -6.45036770e+02 | -4.99748651e+02 1.73666557e+02 -6.45036770e+02 6 -8.72978223e+02 -1.30817723e+02 6.35977040e+02 | -8.72978223e+02 -1.30817723e+02 6.35977040e+02 7 9.11753851e+02 1.05554840e+02 6.11645821e+02 | 9.11753851e+02 1.05554840e+02 6.11645821e+02 8 4.60973023e+02 -1.48403674e+02 -6.02586090e+02 | 4.60973023e+02 -1.48403674e+02 -6.02586090e+02 9 -4.99748651e+02 1.73666557e+02 -6.45036770e+02 | -4.99748651e+02 1.73666557e+02 -6.45036770e+02 10 -8.72978223e+02 -1.30817723e+02 6.35977040e+02 | -8.72978223e+02 -1.30817723e+02 6.35977040e+02 11 9.11753851e+02 1.05554840e+02 6.11645821e+02 | 9.11753851e+02 1.05554840e+02 6.11645821e+02 12 4.60973023e+02 -1.48403674e+02 -6.02586090e+02 | 4.60973023e+02 -1.48403674e+02 -6.02586090e+02 13 -4.99748651e+02 1.73666557e+02 -6.45036770e+02 | -4.99748651e+02 1.73666557e+02 -6.45036770e+02 14 -8.72978223e+02 -1.30817723e+02 6.35977040e+02 | -8.72978223e+02 -1.30817723e+02 6.35977040e+02 15 9.11753851e+02 1.05554840e+02 6.11645821e+02 | 9.11753851e+02 1.05554840e+02 6.11645821e+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)) = 713.7650747566369 2^p V(r_1,...,r_N) = 713.7650747566347 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.00872750e+01 -8.19510570e+01 -1.42937622e+02 | 4.00872750e+01 -8.19510570e+01 -1.42937622e+02 1 -4.83729100e+02 7.73337710e+01 6.03982130e+02 | -4.83729100e+02 7.73337710e+01 6.03982130e+02 2 -8.92887025e+01 -1.21751274e+02 1.26645700e+02 | -8.92887025e+01 -1.21751274e+02 1.26645700e+02 3 5.32930528e+02 1.26368560e+02 -5.87690209e+02 | 5.32930528e+02 1.26368560e+02 -5.87690209e+02 4 4.00872750e+01 -8.19510570e+01 -1.42937622e+02 | 4.00872750e+01 -8.19510570e+01 -1.42937622e+02 5 -4.83729100e+02 7.73337710e+01 6.03982130e+02 | -4.83729100e+02 7.73337710e+01 6.03982130e+02 6 -8.92887025e+01 -1.21751274e+02 1.26645700e+02 | -8.92887025e+01 -1.21751274e+02 1.26645700e+02 7 5.32930528e+02 1.26368560e+02 -5.87690209e+02 | 5.32930528e+02 1.26368560e+02 -5.87690209e+02 8 4.00872750e+01 -8.19510570e+01 -1.42937622e+02 | 4.00872750e+01 -8.19510570e+01 -1.42937622e+02 9 -4.83729100e+02 7.73337710e+01 6.03982130e+02 | -4.83729100e+02 7.73337710e+01 6.03982130e+02 10 -8.92887025e+01 -1.21751274e+02 1.26645700e+02 | -8.92887025e+01 -1.21751274e+02 1.26645700e+02 11 5.32930528e+02 1.26368560e+02 -5.87690209e+02 | 5.32930528e+02 1.26368560e+02 -5.87690209e+02 12 4.00872750e+01 -8.19510570e+01 -1.42937622e+02 | 4.00872750e+01 -8.19510570e+01 -1.42937622e+02 13 -4.83729100e+02 7.73337710e+01 6.03982130e+02 | -4.83729100e+02 7.73337710e+01 6.03982130e+02 14 -8.92887025e+01 -1.21751274e+02 1.26645700e+02 | -8.92887025e+01 -1.21751274e+02 1.26645700e+02 15 5.32930528e+02 1.26368560e+02 -5.87690209e+02 | 5.32930528e+02 1.26368560e+02 -5.87690209e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1405.802036770176 2^p V(r_1,...,r_N) = 1405.8020367701772 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.60394582e+02 -9.23836783e+02 -1.49325959e+03 | 9.60394582e+02 -9.23836783e+02 -1.49325959e+03 1 -7.65077711e+02 7.69524555e+02 -1.36979656e+03 | -7.65077711e+02 7.69524555e+02 -1.36979656e+03 2 -9.41475624e+02 -8.78179447e+02 1.62152569e+03 | -9.41475624e+02 -8.78179447e+02 1.62152569e+03 3 7.46158753e+02 1.03249168e+03 1.24153046e+03 | 7.46158753e+02 1.03249168e+03 1.24153046e+03 4 9.60394582e+02 -9.23836783e+02 -1.49325959e+03 | 9.60394582e+02 -9.23836783e+02 -1.49325959e+03 5 -7.65077711e+02 7.69524555e+02 -1.36979656e+03 | -7.65077711e+02 7.69524555e+02 -1.36979656e+03 6 -9.41475624e+02 -8.78179447e+02 1.62152569e+03 | -9.41475624e+02 -8.78179447e+02 1.62152569e+03 7 7.46158753e+02 1.03249168e+03 1.24153046e+03 | 7.46158753e+02 1.03249168e+03 1.24153046e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1128.7616111911432 2^p V(r_1,...,r_N) = 1128.7616111911432 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.82768564e+02 7.83731631e+02 -4.52413536e+02 | -3.82768564e+02 7.83731631e+02 -4.52413536e+02 1 2.63936803e+02 -2.03845497e+02 -1.32651785e+02 | 2.63936803e+02 -2.03845497e+02 -1.32651785e+02 2 2.84818161e+02 2.23395426e+02 2.04831370e+02 | 2.84818161e+02 2.23395426e+02 2.04831370e+02 3 -1.65986400e+02 -8.03281561e+02 3.80233952e+02 | -1.65986400e+02 -8.03281561e+02 3.80233952e+02 4 -3.82768564e+02 7.83731631e+02 -4.52413536e+02 | -3.82768564e+02 7.83731631e+02 -4.52413536e+02 5 2.63936803e+02 -2.03845497e+02 -1.32651785e+02 | 2.63936803e+02 -2.03845497e+02 -1.32651785e+02 6 2.84818161e+02 2.23395426e+02 2.04831370e+02 | 2.84818161e+02 2.23395426e+02 2.04831370e+02 7 -1.65986400e+02 -8.03281561e+02 3.80233952e+02 | -1.65986400e+02 -8.03281561e+02 3.80233952e+02 8 -3.82768564e+02 7.83731631e+02 -4.52413536e+02 | -3.82768564e+02 7.83731631e+02 -4.52413536e+02 9 2.63936803e+02 -2.03845497e+02 -1.32651785e+02 | 2.63936803e+02 -2.03845497e+02 -1.32651785e+02 10 2.84818161e+02 2.23395426e+02 2.04831370e+02 | 2.84818161e+02 2.23395426e+02 2.04831370e+02 11 -1.65986400e+02 -8.03281561e+02 3.80233952e+02 | -1.65986400e+02 -8.03281561e+02 3.80233952e+02 12 -3.82768564e+02 7.83731631e+02 -4.52413536e+02 | -3.82768564e+02 7.83731631e+02 -4.52413536e+02 13 2.63936803e+02 -2.03845497e+02 -1.32651785e+02 | 2.63936803e+02 -2.03845497e+02 -1.32651785e+02 14 2.84818161e+02 2.23395426e+02 2.04831370e+02 | 2.84818161e+02 2.23395426e+02 2.04831370e+02 15 -1.65986400e+02 -8.03281561e+02 3.80233952e+02 | -1.65986400e+02 -8.03281561e+02 3.80233952e+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)) = 616.4728738570966 2^p V(r_1,...,r_N) = 616.4728738570972 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.77830470e+02 -2.98332634e+02 -9.07118619e+02 | -7.77830470e+02 -2.98332634e+02 -9.07118619e+02 1 1.89364670e+02 4.71763271e+01 -2.77814671e+02 | 1.89364670e+02 4.71763271e+01 -2.77814671e+02 2 8.92786217e+02 -3.02055098e+02 5.89326415e+02 | 8.92786217e+02 -3.02055098e+02 5.89326415e+02 3 -3.04320417e+02 5.53211405e+02 5.95606876e+02 | -3.04320417e+02 5.53211405e+02 5.95606876e+02 4 -7.77830470e+02 -2.98332634e+02 -9.07118619e+02 | -7.77830470e+02 -2.98332634e+02 -9.07118619e+02 5 1.89364670e+02 4.71763271e+01 -2.77814671e+02 | 1.89364670e+02 4.71763271e+01 -2.77814671e+02 6 8.92786217e+02 -3.02055098e+02 5.89326415e+02 | 8.92786217e+02 -3.02055098e+02 5.89326415e+02 7 -3.04320417e+02 5.53211405e+02 5.95606876e+02 | -3.04320417e+02 5.53211405e+02 5.95606876e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1962.637799497412 2^p V(r_1,...,r_N) = 1962.6377994974125 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.51757058e+02 -1.00909164e+03 -5.25877840e+02 | -7.51757058e+02 -1.00909164e+03 -5.25877840e+02 1 7.63301162e+02 1.14356917e+03 -5.37639624e+02 | 7.63301162e+02 1.14356917e+03 -5.37639624e+02 2 3.29252695e+03 -3.06386548e+03 8.47780642e+02 | 3.29252695e+03 -3.06386548e+03 8.47780642e+02 3 -3.30407105e+03 2.92938796e+03 2.15736822e+02 | -3.30407105e+03 2.92938796e+03 2.15736822e+02 4 -7.51757058e+02 -1.00909164e+03 -5.25877840e+02 | -7.51757058e+02 -1.00909164e+03 -5.25877840e+02 5 7.63301162e+02 1.14356917e+03 -5.37639624e+02 | 7.63301162e+02 1.14356917e+03 -5.37639624e+02 6 3.29252695e+03 -3.06386548e+03 8.47780642e+02 | 3.29252695e+03 -3.06386548e+03 8.47780642e+02 7 -3.30407105e+03 2.92938796e+03 2.15736822e+02 | -3.30407105e+03 2.92938796e+03 2.15736822e+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)) = 14632.567763024887 2^p V(r_1,...,r_N) = 14632.567763024093 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.34071589e+03 -2.67126474e+03 -3.86175603e+03 | -1.34071589e+03 -2.67126474e+03 -3.86175603e+03 1 3.62528208e+02 1.95898909e+03 -2.41215162e+03 | 3.62528208e+02 1.95898909e+03 -2.41215162e+03 2 1.95973917e+03 -2.46966098e+03 3.49929965e+03 | 1.95973917e+03 -2.46966098e+03 3.49929965e+03 3 -9.81551494e+02 3.18193662e+03 2.77460800e+03 | -9.81551494e+02 3.18193662e+03 2.77460800e+03 4 -1.34071589e+03 -2.67126474e+03 -3.86175603e+03 | -1.34071589e+03 -2.67126474e+03 -3.86175603e+03 5 3.62528208e+02 1.95898909e+03 -2.41215162e+03 | 3.62528208e+02 1.95898909e+03 -2.41215162e+03 6 1.95973917e+03 -2.46966098e+03 3.49929965e+03 | 1.95973917e+03 -2.46966098e+03 3.49929965e+03 7 -9.81551494e+02 3.18193662e+03 2.77460800e+03 | -9.81551494e+02 3.18193662e+03 2.77460800e+03 8 -1.34071589e+03 -2.67126474e+03 -3.86175603e+03 | -1.34071589e+03 -2.67126474e+03 -3.86175603e+03 9 3.62528208e+02 1.95898909e+03 -2.41215162e+03 | 3.62528208e+02 1.95898909e+03 -2.41215162e+03 10 1.95973917e+03 -2.46966098e+03 3.49929965e+03 | 1.95973917e+03 -2.46966098e+03 3.49929965e+03 11 -9.81551494e+02 3.18193662e+03 2.77460800e+03 | -9.81551494e+02 3.18193662e+03 2.77460800e+03 12 -1.34071589e+03 -2.67126474e+03 -3.86175603e+03 | -1.34071589e+03 -2.67126474e+03 -3.86175603e+03 13 3.62528208e+02 1.95898909e+03 -2.41215162e+03 | 3.62528208e+02 1.95898909e+03 -2.41215162e+03 14 1.95973917e+03 -2.46966098e+03 3.49929965e+03 | 1.95973917e+03 -2.46966098e+03 3.49929965e+03 15 -9.81551494e+02 3.18193662e+03 2.77460800e+03 | -9.81551494e+02 3.18193662e+03 2.77460800e+03 16 -1.34071589e+03 -2.67126474e+03 -3.86175603e+03 | -1.34071589e+03 -2.67126474e+03 -3.86175603e+03 17 3.62528208e+02 1.95898909e+03 -2.41215162e+03 | 3.62528208e+02 1.95898909e+03 -2.41215162e+03 18 1.95973917e+03 -2.46966098e+03 3.49929965e+03 | 1.95973917e+03 -2.46966098e+03 3.49929965e+03 19 -9.81551494e+02 3.18193662e+03 2.77460800e+03 | -9.81551494e+02 3.18193662e+03 2.77460800e+03 20 -1.34071589e+03 -2.67126474e+03 -3.86175603e+03 | -1.34071589e+03 -2.67126474e+03 -3.86175603e+03 21 3.62528208e+02 1.95898909e+03 -2.41215162e+03 | 3.62528208e+02 1.95898909e+03 -2.41215162e+03 22 1.95973917e+03 -2.46966098e+03 3.49929965e+03 | 1.95973917e+03 -2.46966098e+03 3.49929965e+03 23 -9.81551494e+02 3.18193662e+03 2.77460800e+03 | -9.81551494e+02 3.18193662e+03 2.77460800e+03 24 -1.34071589e+03 -2.67126474e+03 -3.86175603e+03 | -1.34071589e+03 -2.67126474e+03 -3.86175603e+03 25 3.62528208e+02 1.95898909e+03 -2.41215162e+03 | 3.62528208e+02 1.95898909e+03 -2.41215162e+03 26 1.95973917e+03 -2.46966098e+03 3.49929965e+03 | 1.95973917e+03 -2.46966098e+03 3.49929965e+03 27 -9.81551494e+02 3.18193662e+03 2.77460800e+03 | -9.81551494e+02 3.18193662e+03 2.77460800e+03 28 -1.34071589e+03 -2.67126474e+03 -3.86175603e+03 | -1.34071589e+03 -2.67126474e+03 -3.86175603e+03 29 3.62528208e+02 1.95898909e+03 -2.41215162e+03 | 3.62528208e+02 1.95898909e+03 -2.41215162e+03 30 1.95973917e+03 -2.46966098e+03 3.49929965e+03 | 1.95973917e+03 -2.46966098e+03 3.49929965e+03 31 -9.81551494e+02 3.18193662e+03 2.77460800e+03 | -9.81551494e+02 3.18193662e+03 2.77460800e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 8776.530208304846 2^p V(r_1,...,r_N) = 8776.530208304815 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.54515973e+03 7.88129415e+03 -5.50395146e+03 | 4.54515973e+03 7.88129415e+03 -5.50395146e+03 1 -5.85592349e+03 -4.32756270e+03 -6.33686200e+02 | -5.85592349e+03 -4.32756270e+03 -6.33686200e+02 2 8.17042319e+01 -3.45825429e+02 5.05703178e+02 | 8.17042319e+01 -3.45825429e+02 5.05703178e+02 3 1.22905953e+03 -3.20790602e+03 5.63193448e+03 | 1.22905953e+03 -3.20790602e+03 5.63193448e+03 4 4.54515973e+03 7.88129415e+03 -5.50395146e+03 | 4.54515973e+03 7.88129415e+03 -5.50395146e+03 5 -5.85592349e+03 -4.32756270e+03 -6.33686200e+02 | -5.85592349e+03 -4.32756270e+03 -6.33686200e+02 6 8.17042319e+01 -3.45825429e+02 5.05703178e+02 | 8.17042319e+01 -3.45825429e+02 5.05703178e+02 7 1.22905953e+03 -3.20790602e+03 5.63193448e+03 | 1.22905953e+03 -3.20790602e+03 5.63193448e+03 8 4.54515973e+03 7.88129415e+03 -5.50395146e+03 | 4.54515973e+03 7.88129415e+03 -5.50395146e+03 9 -5.85592349e+03 -4.32756270e+03 -6.33686200e+02 | -5.85592349e+03 -4.32756270e+03 -6.33686200e+02 10 8.17042319e+01 -3.45825429e+02 5.05703178e+02 | 8.17042319e+01 -3.45825429e+02 5.05703178e+02 11 1.22905953e+03 -3.20790602e+03 5.63193448e+03 | 1.22905953e+03 -3.20790602e+03 5.63193448e+03 12 4.54515973e+03 7.88129415e+03 -5.50395146e+03 | 4.54515973e+03 7.88129415e+03 -5.50395146e+03 13 -5.85592349e+03 -4.32756270e+03 -6.33686200e+02 | -5.85592349e+03 -4.32756270e+03 -6.33686200e+02 14 8.17042319e+01 -3.45825429e+02 5.05703178e+02 | 8.17042319e+01 -3.45825429e+02 5.05703178e+02 15 1.22905953e+03 -3.20790602e+03 5.63193448e+03 | 1.22905953e+03 -3.20790602e+03 5.63193448e+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)) = 5914.388286676027 2^p V(r_1,...,r_N) = 5914.388286676042 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.17781233e+03 -2.95751843e+03 9.47477712e+02 | 1.17781233e+03 -2.95751843e+03 9.47477712e+02 1 -1.02255969e+03 3.21587234e+03 -1.09594150e+03 | -1.02255969e+03 3.21587234e+03 -1.09594150e+03 2 1.24176976e+03 -3.34752086e+03 1.11384312e+03 | 1.24176976e+03 -3.34752086e+03 1.11384312e+03 3 -1.39702240e+03 3.08916695e+03 -9.65379330e+02 | -1.39702240e+03 3.08916695e+03 -9.65379330e+02 4 1.17781233e+03 -2.95751843e+03 9.47477712e+02 | 1.17781233e+03 -2.95751843e+03 9.47477712e+02 5 -1.02255969e+03 3.21587234e+03 -1.09594150e+03 | -1.02255969e+03 3.21587234e+03 -1.09594150e+03 6 1.24176976e+03 -3.34752086e+03 1.11384312e+03 | 1.24176976e+03 -3.34752086e+03 1.11384312e+03 7 -1.39702240e+03 3.08916695e+03 -9.65379330e+02 | -1.39702240e+03 3.08916695e+03 -9.65379330e+02 8 1.17781233e+03 -2.95751843e+03 9.47477712e+02 | 1.17781233e+03 -2.95751843e+03 9.47477712e+02 9 -1.02255969e+03 3.21587234e+03 -1.09594150e+03 | -1.02255969e+03 3.21587234e+03 -1.09594150e+03 10 1.24176976e+03 -3.34752086e+03 1.11384312e+03 | 1.24176976e+03 -3.34752086e+03 1.11384312e+03 11 -1.39702240e+03 3.08916695e+03 -9.65379330e+02 | -1.39702240e+03 3.08916695e+03 -9.65379330e+02 12 1.17781233e+03 -2.95751843e+03 9.47477712e+02 | 1.17781233e+03 -2.95751843e+03 9.47477712e+02 13 -1.02255969e+03 3.21587234e+03 -1.09594150e+03 | -1.02255969e+03 3.21587234e+03 -1.09594150e+03 14 1.24176976e+03 -3.34752086e+03 1.11384312e+03 | 1.24176976e+03 -3.34752086e+03 1.11384312e+03 15 -1.39702240e+03 3.08916695e+03 -9.65379330e+02 | -1.39702240e+03 3.08916695e+03 -9.65379330e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 4670.681477441126 2^p V(r_1,...,r_N) = 4670.681477441124 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.41809087e+03 -4.64921600e+03 -1.35578017e+03 | 6.41809087e+03 -4.64921600e+03 -1.35578017e+03 1 -5.02736541e+03 7.53762638e+03 -5.63951485e+03 | -5.02736541e+03 7.53762638e+03 -5.63951485e+03 2 -2.66374242e+03 -4.53219432e+03 5.76072325e+03 | -2.66374242e+03 -4.53219432e+03 5.76072325e+03 3 1.27301696e+03 1.64378393e+03 1.23457177e+03 | 1.27301696e+03 1.64378393e+03 1.23457177e+03 4 6.41809087e+03 -4.64921600e+03 -1.35578017e+03 | 6.41809087e+03 -4.64921600e+03 -1.35578017e+03 5 -5.02736541e+03 7.53762638e+03 -5.63951485e+03 | -5.02736541e+03 7.53762638e+03 -5.63951485e+03 6 -2.66374242e+03 -4.53219432e+03 5.76072325e+03 | -2.66374242e+03 -4.53219432e+03 5.76072325e+03 7 1.27301696e+03 1.64378393e+03 1.23457177e+03 | 1.27301696e+03 1.64378393e+03 1.23457177e+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)) = 3573.93114710936 2^p V(r_1,...,r_N) = 3573.9311471093965 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.14447231e+03 -4.92341212e+02 -1.98683671e+02 | -1.14447231e+03 -4.92341212e+02 -1.98683671e+02 1 1.36157888e+03 4.99261797e+02 1.50946228e+03 | 1.36157888e+03 4.99261797e+02 1.50946228e+03 2 1.20191258e+03 -5.47669070e+02 -8.84302083e+02 | 1.20191258e+03 -5.47669070e+02 -8.84302083e+02 3 -1.41901916e+03 5.40748485e+02 -4.26476529e+02 | -1.41901916e+03 5.40748485e+02 -4.26476529e+02 4 -1.14447231e+03 -4.92341212e+02 -1.98683671e+02 | -1.14447231e+03 -4.92341212e+02 -1.98683671e+02 5 1.36157888e+03 4.99261797e+02 1.50946228e+03 | 1.36157888e+03 4.99261797e+02 1.50946228e+03 6 1.20191258e+03 -5.47669070e+02 -8.84302083e+02 | 1.20191258e+03 -5.47669070e+02 -8.84302083e+02 7 -1.41901916e+03 5.40748485e+02 -4.26476529e+02 | -1.41901916e+03 5.40748485e+02 -4.26476529e+02 8 -1.14447231e+03 -4.92341212e+02 -1.98683671e+02 | -1.14447231e+03 -4.92341212e+02 -1.98683671e+02 9 1.36157888e+03 4.99261797e+02 1.50946228e+03 | 1.36157888e+03 4.99261797e+02 1.50946228e+03 10 1.20191258e+03 -5.47669070e+02 -8.84302083e+02 | 1.20191258e+03 -5.47669070e+02 -8.84302083e+02 11 -1.41901916e+03 5.40748485e+02 -4.26476529e+02 | -1.41901916e+03 5.40748485e+02 -4.26476529e+02 12 -1.14447231e+03 -4.92341212e+02 -1.98683671e+02 | -1.14447231e+03 -4.92341212e+02 -1.98683671e+02 13 1.36157888e+03 4.99261797e+02 1.50946228e+03 | 1.36157888e+03 4.99261797e+02 1.50946228e+03 14 1.20191258e+03 -5.47669070e+02 -8.84302083e+02 | 1.20191258e+03 -5.47669070e+02 -8.84302083e+02 15 -1.41901916e+03 5.40748485e+02 -4.26476529e+02 | -1.41901916e+03 5.40748485e+02 -4.26476529e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 3374.216034053413 2^p V(r_1,...,r_N) = 3374.2160340534133 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.42674661e+03 -3.40073046e+03 -5.85024602e+03 | -1.42674661e+03 -3.40073046e+03 -5.85024602e+03 1 2.12486248e+03 4.91207174e+02 -2.81786755e+03 | 2.12486248e+03 4.91207174e+02 -2.81786755e+03 2 1.10599009e+03 -5.99279026e+00 1.17708499e+03 | 1.10599009e+03 -5.99279026e+00 1.17708499e+03 3 -1.80410595e+03 2.91551608e+03 7.49102858e+03 | -1.80410595e+03 2.91551608e+03 7.49102858e+03 4 -1.42674661e+03 -3.40073046e+03 -5.85024602e+03 | -1.42674661e+03 -3.40073046e+03 -5.85024602e+03 5 2.12486248e+03 4.91207174e+02 -2.81786755e+03 | 2.12486248e+03 4.91207174e+02 -2.81786755e+03 6 1.10599009e+03 -5.99279026e+00 1.17708499e+03 | 1.10599009e+03 -5.99279026e+00 1.17708499e+03 7 -1.80410595e+03 2.91551608e+03 7.49102858e+03 | -1.80410595e+03 2.91551608e+03 7.49102858e+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)) = 1839.8343715869044 2^p V(r_1,...,r_N) = 1839.834371586906 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.76033626e+03 -1.13779229e+03 -1.88220666e+03 | -1.76033626e+03 -1.13779229e+03 -1.88220666e+03 1 5.19920376e+02 8.72009179e+02 -3.64099978e+02 | 5.19920376e+02 8.72009179e+02 -3.64099978e+02 2 2.79304124e+03 -1.63648664e+03 1.53957947e+03 | 2.79304124e+03 -1.63648664e+03 1.53957947e+03 3 -1.55262535e+03 1.90226975e+03 7.06727162e+02 | -1.55262535e+03 1.90226975e+03 7.06727162e+02 4 -1.76033626e+03 -1.13779229e+03 -1.88220666e+03 | -1.76033626e+03 -1.13779229e+03 -1.88220666e+03 5 5.19920376e+02 8.72009179e+02 -3.64099978e+02 | 5.19920376e+02 8.72009179e+02 -3.64099978e+02 6 2.79304124e+03 -1.63648664e+03 1.53957947e+03 | 2.79304124e+03 -1.63648664e+03 1.53957947e+03 7 -1.55262535e+03 1.90226975e+03 7.06727162e+02 | -1.55262535e+03 1.90226975e+03 7.06727162e+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)) = 64873.29565711743 2^p V(r_1,...,r_N) = 64873.29565711536 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.81410671e+04 1.75215445e+04 -9.42119451e+03 | 1.81410671e+04 1.75215445e+04 -9.42119451e+03 1 -1.54771032e+04 -1.33475989e+04 -2.03139413e+03 | -1.54771032e+04 -1.33475989e+04 -2.03139413e+03 2 -7.99253113e+03 2.83925151e+03 6.87058784e+03 | -7.99253113e+03 2.83925151e+03 6.87058784e+03 3 5.32856728e+03 -7.01319712e+03 4.58200079e+03 | 5.32856728e+03 -7.01319712e+03 4.58200079e+03 4 1.81410671e+04 1.75215445e+04 -9.42119451e+03 | 1.81410671e+04 1.75215445e+04 -9.42119451e+03 5 -1.54771032e+04 -1.33475989e+04 -2.03139413e+03 | -1.54771032e+04 -1.33475989e+04 -2.03139413e+03 6 -7.99253113e+03 2.83925151e+03 6.87058784e+03 | -7.99253113e+03 2.83925151e+03 6.87058784e+03 7 5.32856728e+03 -7.01319712e+03 4.58200079e+03 | 5.32856728e+03 -7.01319712e+03 4.58200079e+03 8 1.81410671e+04 1.75215445e+04 -9.42119451e+03 | 1.81410671e+04 1.75215445e+04 -9.42119451e+03 9 -1.54771032e+04 -1.33475989e+04 -2.03139413e+03 | -1.54771032e+04 -1.33475989e+04 -2.03139413e+03 10 -7.99253113e+03 2.83925151e+03 6.87058784e+03 | -7.99253113e+03 2.83925151e+03 6.87058784e+03 11 5.32856728e+03 -7.01319712e+03 4.58200079e+03 | 5.32856728e+03 -7.01319712e+03 4.58200079e+03 12 1.81410671e+04 1.75215445e+04 -9.42119451e+03 | 1.81410671e+04 1.75215445e+04 -9.42119451e+03 13 -1.54771032e+04 -1.33475989e+04 -2.03139413e+03 | -1.54771032e+04 -1.33475989e+04 -2.03139413e+03 14 -7.99253113e+03 2.83925151e+03 6.87058784e+03 | -7.99253113e+03 2.83925151e+03 6.87058784e+03 15 5.32856728e+03 -7.01319712e+03 4.58200079e+03 | 5.32856728e+03 -7.01319712e+03 4.58200079e+03 16 1.81410671e+04 1.75215445e+04 -9.42119451e+03 | 1.81410671e+04 1.75215445e+04 -9.42119451e+03 17 -1.54771032e+04 -1.33475989e+04 -2.03139413e+03 | -1.54771032e+04 -1.33475989e+04 -2.03139413e+03 18 -7.99253113e+03 2.83925151e+03 6.87058784e+03 | -7.99253113e+03 2.83925151e+03 6.87058784e+03 19 5.32856728e+03 -7.01319712e+03 4.58200079e+03 | 5.32856728e+03 -7.01319712e+03 4.58200079e+03 20 1.81410671e+04 1.75215445e+04 -9.42119451e+03 | 1.81410671e+04 1.75215445e+04 -9.42119451e+03 21 -1.54771032e+04 -1.33475989e+04 -2.03139413e+03 | -1.54771032e+04 -1.33475989e+04 -2.03139413e+03 22 -7.99253113e+03 2.83925151e+03 6.87058784e+03 | -7.99253113e+03 2.83925151e+03 6.87058784e+03 23 5.32856728e+03 -7.01319712e+03 4.58200079e+03 | 5.32856728e+03 -7.01319712e+03 4.58200079e+03 24 1.81410671e+04 1.75215445e+04 -9.42119451e+03 | 1.81410671e+04 1.75215445e+04 -9.42119451e+03 25 -1.54771032e+04 -1.33475989e+04 -2.03139413e+03 | -1.54771032e+04 -1.33475989e+04 -2.03139413e+03 26 -7.99253113e+03 2.83925151e+03 6.87058784e+03 | -7.99253113e+03 2.83925151e+03 6.87058784e+03 27 5.32856728e+03 -7.01319712e+03 4.58200079e+03 | 5.32856728e+03 -7.01319712e+03 4.58200079e+03 28 1.81410671e+04 1.75215445e+04 -9.42119451e+03 | 1.81410671e+04 1.75215445e+04 -9.42119451e+03 29 -1.54771032e+04 -1.33475989e+04 -2.03139413e+03 | -1.54771032e+04 -1.33475989e+04 -2.03139413e+03 30 -7.99253113e+03 2.83925151e+03 6.87058784e+03 | -7.99253113e+03 2.83925151e+03 6.87058784e+03 31 5.32856728e+03 -7.01319712e+03 4.58200079e+03 | 5.32856728e+03 -7.01319712e+03 4.58200079e+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)) = 39735.796637445805 2^p V(r_1,...,r_N) = 39735.79663744582 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.99518880e+04 2.28607059e+04 -5.55003630e+03 | 1.99518880e+04 2.28607059e+04 -5.55003630e+03 1 -2.38634315e+04 -2.53685393e+04 -5.12477503e+03 | -2.38634315e+04 -2.53685393e+04 -5.12477503e+03 2 1.50975152e+04 -9.62654493e+03 5.17718414e+03 | 1.50975152e+04 -9.62654493e+03 5.17718414e+03 3 -1.11859717e+04 1.21343783e+04 5.49762718e+03 | -1.11859717e+04 1.21343783e+04 5.49762718e+03 4 1.99518880e+04 2.28607059e+04 -5.55003630e+03 | 1.99518880e+04 2.28607059e+04 -5.55003630e+03 5 -2.38634315e+04 -2.53685393e+04 -5.12477503e+03 | -2.38634315e+04 -2.53685393e+04 -5.12477503e+03 6 1.50975152e+04 -9.62654493e+03 5.17718414e+03 | 1.50975152e+04 -9.62654493e+03 5.17718414e+03 7 -1.11859717e+04 1.21343783e+04 5.49762718e+03 | -1.11859717e+04 1.21343783e+04 5.49762718e+03 8 1.99518880e+04 2.28607059e+04 -5.55003630e+03 | 1.99518880e+04 2.28607059e+04 -5.55003630e+03 9 -2.38634315e+04 -2.53685393e+04 -5.12477503e+03 | -2.38634315e+04 -2.53685393e+04 -5.12477503e+03 10 1.50975152e+04 -9.62654493e+03 5.17718414e+03 | 1.50975152e+04 -9.62654493e+03 5.17718414e+03 11 -1.11859717e+04 1.21343783e+04 5.49762718e+03 | -1.11859717e+04 1.21343783e+04 5.49762718e+03 12 1.99518880e+04 2.28607059e+04 -5.55003630e+03 | 1.99518880e+04 2.28607059e+04 -5.55003630e+03 13 -2.38634315e+04 -2.53685393e+04 -5.12477503e+03 | -2.38634315e+04 -2.53685393e+04 -5.12477503e+03 14 1.50975152e+04 -9.62654493e+03 5.17718414e+03 | 1.50975152e+04 -9.62654493e+03 5.17718414e+03 15 -1.11859717e+04 1.21343783e+04 5.49762718e+03 | -1.11859717e+04 1.21343783e+04 5.49762718e+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)) = 28896.72431175755 2^p V(r_1,...,r_N) = 28896.724311757367 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.61816895e+04 -1.24819753e+04 -7.49906930e+03 | -1.61816895e+04 -1.24819753e+04 -7.49906930e+03 1 1.10341526e+04 1.61286450e+04 -2.77840351e+03 | 1.10341526e+04 1.61286450e+04 -2.77840351e+03 2 1.04451241e+04 -7.60470467e+03 1.38686392e+04 | 1.04451241e+04 -7.60470467e+03 1.38686392e+04 3 -5.29758722e+03 3.95803494e+03 -3.59116639e+03 | -5.29758722e+03 3.95803494e+03 -3.59116639e+03 4 -1.61816895e+04 -1.24819753e+04 -7.49906930e+03 | -1.61816895e+04 -1.24819753e+04 -7.49906930e+03 5 1.10341526e+04 1.61286450e+04 -2.77840351e+03 | 1.10341526e+04 1.61286450e+04 -2.77840351e+03 6 1.04451241e+04 -7.60470467e+03 1.38686392e+04 | 1.04451241e+04 -7.60470467e+03 1.38686392e+04 7 -5.29758722e+03 3.95803494e+03 -3.59116639e+03 | -5.29758722e+03 3.95803494e+03 -3.59116639e+03 8 -1.61816895e+04 -1.24819753e+04 -7.49906930e+03 | -1.61816895e+04 -1.24819753e+04 -7.49906930e+03 9 1.10341526e+04 1.61286450e+04 -2.77840351e+03 | 1.10341526e+04 1.61286450e+04 -2.77840351e+03 10 1.04451241e+04 -7.60470467e+03 1.38686392e+04 | 1.04451241e+04 -7.60470467e+03 1.38686392e+04 11 -5.29758722e+03 3.95803494e+03 -3.59116639e+03 | -5.29758722e+03 3.95803494e+03 -3.59116639e+03 12 -1.61816895e+04 -1.24819753e+04 -7.49906930e+03 | -1.61816895e+04 -1.24819753e+04 -7.49906930e+03 13 1.10341526e+04 1.61286450e+04 -2.77840351e+03 | 1.10341526e+04 1.61286450e+04 -2.77840351e+03 14 1.04451241e+04 -7.60470467e+03 1.38686392e+04 | 1.04451241e+04 -7.60470467e+03 1.38686392e+04 15 -5.29758722e+03 3.95803494e+03 -3.59116639e+03 | -5.29758722e+03 3.95803494e+03 -3.59116639e+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)) = 47965.3066174722 2^p V(r_1,...,r_N) = 47965.30661747227 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.09804404e+03 -1.41609190e+04 -1.25586529e+04 | 4.09804404e+03 -1.41609190e+04 -1.25586529e+04 1 -1.00880512e+05 3.09491214e+04 -1.08004962e+05 | -1.00880512e+05 3.09491214e+04 -1.08004962e+05 2 -1.35952429e+04 -1.57021059e+04 7.76620536e+03 | -1.35952429e+04 -1.57021059e+04 7.76620536e+03 3 1.10377711e+05 -1.08609660e+03 1.12797410e+05 | 1.10377711e+05 -1.08609660e+03 1.12797410e+05 4 4.09804404e+03 -1.41609190e+04 -1.25586529e+04 | 4.09804404e+03 -1.41609190e+04 -1.25586529e+04 5 -1.00880512e+05 3.09491214e+04 -1.08004962e+05 | -1.00880512e+05 3.09491214e+04 -1.08004962e+05 6 -1.35952429e+04 -1.57021059e+04 7.76620536e+03 | -1.35952429e+04 -1.57021059e+04 7.76620536e+03 7 1.10377711e+05 -1.08609660e+03 1.12797410e+05 | 1.10377711e+05 -1.08609660e+03 1.12797410e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 62056.972097244434 2^p V(r_1,...,r_N) = 62056.97209724475 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.28824299e+04 -5.36118729e+04 -2.94755474e+04 | -3.28824299e+04 -5.36118729e+04 -2.94755474e+04 1 3.65301202e+04 3.16822917e+04 -1.41348312e+04 | 3.65301202e+04 3.16822917e+04 -1.41348312e+04 2 8.31189835e+03 -6.99797389e+03 3.59952351e+03 | 8.31189835e+03 -6.99797389e+03 3.59952351e+03 3 -1.19595887e+04 2.89275550e+04 4.00108551e+04 | -1.19595887e+04 2.89275550e+04 4.00108551e+04 4 -3.28824299e+04 -5.36118729e+04 -2.94755474e+04 | -3.28824299e+04 -5.36118729e+04 -2.94755474e+04 5 3.65301202e+04 3.16822917e+04 -1.41348312e+04 | 3.65301202e+04 3.16822917e+04 -1.41348312e+04 6 8.31189835e+03 -6.99797389e+03 3.59952351e+03 | 8.31189835e+03 -6.99797389e+03 3.59952351e+03 7 -1.19595887e+04 2.89275550e+04 4.00108551e+04 | -1.19595887e+04 2.89275550e+04 4.00108551e+04 8 -3.28824299e+04 -5.36118729e+04 -2.94755474e+04 | -3.28824299e+04 -5.36118729e+04 -2.94755474e+04 9 3.65301202e+04 3.16822917e+04 -1.41348312e+04 | 3.65301202e+04 3.16822917e+04 -1.41348312e+04 10 8.31189835e+03 -6.99797389e+03 3.59952351e+03 | 8.31189835e+03 -6.99797389e+03 3.59952351e+03 11 -1.19595887e+04 2.89275550e+04 4.00108551e+04 | -1.19595887e+04 2.89275550e+04 4.00108551e+04 12 -3.28824299e+04 -5.36118729e+04 -2.94755474e+04 | -3.28824299e+04 -5.36118729e+04 -2.94755474e+04 13 3.65301202e+04 3.16822917e+04 -1.41348312e+04 | 3.65301202e+04 3.16822917e+04 -1.41348312e+04 14 8.31189835e+03 -6.99797389e+03 3.59952351e+03 | 8.31189835e+03 -6.99797389e+03 3.59952351e+03 15 -1.19595887e+04 2.89275550e+04 4.00108551e+04 | -1.19595887e+04 2.89275550e+04 4.00108551e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 25939.788331125994 2^p V(r_1,...,r_N) = 25939.78833112599 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.49294807e+04 -2.13893176e+04 -2.87884792e+04 | -1.49294807e+04 -2.13893176e+04 -2.87884792e+04 1 9.77271254e+03 6.46768248e+03 -9.26295981e+03 | 9.77271254e+03 6.46768248e+03 -9.26295981e+03 2 3.10062338e+04 -2.70399291e+04 2.33316086e+04 | 3.10062338e+04 -2.70399291e+04 2.33316086e+04 3 -2.58494656e+04 4.19615642e+04 1.47198304e+04 | -2.58494656e+04 4.19615642e+04 1.47198304e+04 4 -1.49294807e+04 -2.13893176e+04 -2.87884792e+04 | -1.49294807e+04 -2.13893176e+04 -2.87884792e+04 5 9.77271254e+03 6.46768248e+03 -9.26295981e+03 | 9.77271254e+03 6.46768248e+03 -9.26295981e+03 6 3.10062338e+04 -2.70399291e+04 2.33316086e+04 | 3.10062338e+04 -2.70399291e+04 2.33316086e+04 7 -2.58494656e+04 4.19615642e+04 1.47198304e+04 | -2.58494656e+04 4.19615642e+04 1.47198304e+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)) = 104095.5157567198 2^p V(r_1,...,r_N) = 104095.51575671973 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.25448320e+05 -1.11598874e+05 -7.97685045e+04 | -1.25448320e+05 -1.11598874e+05 -7.97685045e+04 1 6.46403827e+04 1.21133356e+05 -6.44393168e+04 | 6.46403827e+04 1.21133356e+05 -6.44393168e+04 2 1.60334488e+05 -8.82099549e+04 9.82016017e+04 | 1.60334488e+05 -8.82099549e+04 9.82016017e+04 3 -9.95265508e+04 7.86754729e+04 4.60062196e+04 | -9.95265508e+04 7.86754729e+04 4.60062196e+04 4 -1.25448320e+05 -1.11598874e+05 -7.97685045e+04 | -1.25448320e+05 -1.11598874e+05 -7.97685045e+04 5 6.46403827e+04 1.21133356e+05 -6.44393168e+04 | 6.46403827e+04 1.21133356e+05 -6.44393168e+04 6 1.60334488e+05 -8.82099549e+04 9.82016017e+04 | 1.60334488e+05 -8.82099549e+04 9.82016017e+04 7 -9.95265508e+04 7.86754729e+04 4.60062196e+04 | -9.95265508e+04 7.86754729e+04 4.60062196e+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)) = 10519131.607539617 2^p V(r_1,...,r_N) = 10519131.607538998 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.97224750e+06 -2.62609381e+06 -2.42135281e+06 | -1.97224750e+06 -2.62609381e+06 -2.42135281e+06 1 1.61316257e+06 1.43886785e+06 -8.61284017e+05 | 1.61316257e+06 1.43886785e+06 -8.61284017e+05 2 1.47069896e+06 -5.28470219e+05 1.38418067e+06 | 1.47069896e+06 -5.28470219e+05 1.38418067e+06 3 -1.11161403e+06 1.71569618e+06 1.89845616e+06 | -1.11161403e+06 1.71569618e+06 1.89845616e+06 4 -1.97224750e+06 -2.62609381e+06 -2.42135281e+06 | -1.97224750e+06 -2.62609381e+06 -2.42135281e+06 5 1.61316257e+06 1.43886785e+06 -8.61284017e+05 | 1.61316257e+06 1.43886785e+06 -8.61284017e+05 6 1.47069896e+06 -5.28470219e+05 1.38418067e+06 | 1.47069896e+06 -5.28470219e+05 1.38418067e+06 7 -1.11161403e+06 1.71569618e+06 1.89845616e+06 | -1.11161403e+06 1.71569618e+06 1.89845616e+06 8 -1.97224750e+06 -2.62609381e+06 -2.42135281e+06 | -1.97224750e+06 -2.62609381e+06 -2.42135281e+06 9 1.61316257e+06 1.43886785e+06 -8.61284017e+05 | 1.61316257e+06 1.43886785e+06 -8.61284017e+05 10 1.47069896e+06 -5.28470219e+05 1.38418067e+06 | 1.47069896e+06 -5.28470219e+05 1.38418067e+06 11 -1.11161403e+06 1.71569618e+06 1.89845616e+06 | -1.11161403e+06 1.71569618e+06 1.89845616e+06 12 -1.97224750e+06 -2.62609381e+06 -2.42135281e+06 | -1.97224750e+06 -2.62609381e+06 -2.42135281e+06 13 1.61316257e+06 1.43886785e+06 -8.61284017e+05 | 1.61316257e+06 1.43886785e+06 -8.61284017e+05 14 1.47069896e+06 -5.28470219e+05 1.38418067e+06 | 1.47069896e+06 -5.28470219e+05 1.38418067e+06 15 -1.11161403e+06 1.71569618e+06 1.89845616e+06 | -1.11161403e+06 1.71569618e+06 1.89845616e+06 16 -1.97224750e+06 -2.62609381e+06 -2.42135281e+06 | -1.97224750e+06 -2.62609381e+06 -2.42135281e+06 17 1.61316257e+06 1.43886785e+06 -8.61284017e+05 | 1.61316257e+06 1.43886785e+06 -8.61284017e+05 18 1.47069896e+06 -5.28470219e+05 1.38418067e+06 | 1.47069896e+06 -5.28470219e+05 1.38418067e+06 19 -1.11161403e+06 1.71569618e+06 1.89845616e+06 | -1.11161403e+06 1.71569618e+06 1.89845616e+06 20 -1.97224750e+06 -2.62609381e+06 -2.42135281e+06 | -1.97224750e+06 -2.62609381e+06 -2.42135281e+06 21 1.61316257e+06 1.43886785e+06 -8.61284017e+05 | 1.61316257e+06 1.43886785e+06 -8.61284017e+05 22 1.47069896e+06 -5.28470219e+05 1.38418067e+06 | 1.47069896e+06 -5.28470219e+05 1.38418067e+06 23 -1.11161403e+06 1.71569618e+06 1.89845616e+06 | -1.11161403e+06 1.71569618e+06 1.89845616e+06 24 -1.97224750e+06 -2.62609381e+06 -2.42135281e+06 | -1.97224750e+06 -2.62609381e+06 -2.42135281e+06 25 1.61316257e+06 1.43886785e+06 -8.61284017e+05 | 1.61316257e+06 1.43886785e+06 -8.61284017e+05 26 1.47069896e+06 -5.28470219e+05 1.38418067e+06 | 1.47069896e+06 -5.28470219e+05 1.38418067e+06 27 -1.11161403e+06 1.71569618e+06 1.89845616e+06 | -1.11161403e+06 1.71569618e+06 1.89845616e+06 28 -1.97224750e+06 -2.62609381e+06 -2.42135281e+06 | -1.97224750e+06 -2.62609381e+06 -2.42135281e+06 29 1.61316257e+06 1.43886785e+06 -8.61284017e+05 | 1.61316257e+06 1.43886785e+06 -8.61284017e+05 30 1.47069896e+06 -5.28470219e+05 1.38418067e+06 | 1.47069896e+06 -5.28470219e+05 1.38418067e+06 31 -1.11161403e+06 1.71569618e+06 1.89845616e+06 | -1.11161403e+06 1.71569618e+06 1.89845616e+06 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1909566.343029095 2^p V(r_1,...,r_N) = 1909566.3430290963 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.75553421e+05 1.10458769e+05 -4.02917695e+05 | 2.75553421e+05 1.10458769e+05 -4.02917695e+05 1 -2.68192198e+05 -3.44784635e+05 -6.31263590e+05 | -2.68192198e+05 -3.44784635e+05 -6.31263590e+05 2 -6.71434115e+05 1.15259867e+05 6.22131280e+05 | -6.71434115e+05 1.15259867e+05 6.22131280e+05 3 6.64072893e+05 1.19065999e+05 4.12050005e+05 | 6.64072893e+05 1.19065999e+05 4.12050005e+05 4 2.75553421e+05 1.10458769e+05 -4.02917695e+05 | 2.75553421e+05 1.10458769e+05 -4.02917695e+05 5 -2.68192198e+05 -3.44784635e+05 -6.31263590e+05 | -2.68192198e+05 -3.44784635e+05 -6.31263590e+05 6 -6.71434115e+05 1.15259867e+05 6.22131280e+05 | -6.71434115e+05 1.15259867e+05 6.22131280e+05 7 6.64072893e+05 1.19065999e+05 4.12050005e+05 | 6.64072893e+05 1.19065999e+05 4.12050005e+05 8 2.75553421e+05 1.10458769e+05 -4.02917695e+05 | 2.75553421e+05 1.10458769e+05 -4.02917695e+05 9 -2.68192198e+05 -3.44784635e+05 -6.31263590e+05 | -2.68192198e+05 -3.44784635e+05 -6.31263590e+05 10 -6.71434115e+05 1.15259867e+05 6.22131280e+05 | -6.71434115e+05 1.15259867e+05 6.22131280e+05 11 6.64072893e+05 1.19065999e+05 4.12050005e+05 | 6.64072893e+05 1.19065999e+05 4.12050005e+05 12 2.75553421e+05 1.10458769e+05 -4.02917695e+05 | 2.75553421e+05 1.10458769e+05 -4.02917695e+05 13 -2.68192198e+05 -3.44784635e+05 -6.31263590e+05 | -2.68192198e+05 -3.44784635e+05 -6.31263590e+05 14 -6.71434115e+05 1.15259867e+05 6.22131280e+05 | -6.71434115e+05 1.15259867e+05 6.22131280e+05 15 6.64072893e+05 1.19065999e+05 4.12050005e+05 | 6.64072893e+05 1.19065999e+05 4.12050005e+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)) = 2792271.3340685833 2^p V(r_1,...,r_N) = 2792271.334068579 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.17356247e+05 -1.21750388e+06 -8.91104009e+05 | -3.17356247e+05 -1.21750388e+06 -8.91104009e+05 1 3.42317576e+05 8.33072583e+05 -3.47819551e+05 | 3.42317576e+05 8.33072583e+05 -3.47819551e+05 2 1.43773607e+05 -9.71713640e+05 4.18477493e+05 | 1.43773607e+05 -9.71713640e+05 4.18477493e+05 3 -1.68734936e+05 1.35614494e+06 8.20446066e+05 | -1.68734936e+05 1.35614494e+06 8.20446066e+05 4 -3.17356247e+05 -1.21750388e+06 -8.91104009e+05 | -3.17356247e+05 -1.21750388e+06 -8.91104009e+05 5 3.42317576e+05 8.33072583e+05 -3.47819551e+05 | 3.42317576e+05 8.33072583e+05 -3.47819551e+05 6 1.43773607e+05 -9.71713640e+05 4.18477493e+05 | 1.43773607e+05 -9.71713640e+05 4.18477493e+05 7 -1.68734936e+05 1.35614494e+06 8.20446066e+05 | -1.68734936e+05 1.35614494e+06 8.20446066e+05 8 -3.17356247e+05 -1.21750388e+06 -8.91104009e+05 | -3.17356247e+05 -1.21750388e+06 -8.91104009e+05 9 3.42317576e+05 8.33072583e+05 -3.47819551e+05 | 3.42317576e+05 8.33072583e+05 -3.47819551e+05 10 1.43773607e+05 -9.71713640e+05 4.18477493e+05 | 1.43773607e+05 -9.71713640e+05 4.18477493e+05 11 -1.68734936e+05 1.35614494e+06 8.20446066e+05 | -1.68734936e+05 1.35614494e+06 8.20446066e+05 12 -3.17356247e+05 -1.21750388e+06 -8.91104009e+05 | -3.17356247e+05 -1.21750388e+06 -8.91104009e+05 13 3.42317576e+05 8.33072583e+05 -3.47819551e+05 | 3.42317576e+05 8.33072583e+05 -3.47819551e+05 14 1.43773607e+05 -9.71713640e+05 4.18477493e+05 | 1.43773607e+05 -9.71713640e+05 4.18477493e+05 15 -1.68734936e+05 1.35614494e+06 8.20446066e+05 | -1.68734936e+05 1.35614494e+06 8.20446066e+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)) = 724063.390033865 2^p V(r_1,...,r_N) = 724063.390033866 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.10652871e+05 -3.61524926e+05 -7.52376635e+05 | -2.10652871e+05 -3.61524926e+05 -7.52376635e+05 1 -1.15136191e+05 1.87779335e+05 -2.71763132e+05 | -1.15136191e+05 1.87779335e+05 -2.71763132e+05 2 7.02041970e+05 -6.09924870e+05 5.45485349e+05 | 7.02041970e+05 -6.09924870e+05 5.45485349e+05 3 -3.76252908e+05 7.83670462e+05 4.78654418e+05 | -3.76252908e+05 7.83670462e+05 4.78654418e+05 4 -2.10652871e+05 -3.61524926e+05 -7.52376635e+05 | -2.10652871e+05 -3.61524926e+05 -7.52376635e+05 5 -1.15136191e+05 1.87779335e+05 -2.71763132e+05 | -1.15136191e+05 1.87779335e+05 -2.71763132e+05 6 7.02041970e+05 -6.09924870e+05 5.45485349e+05 | 7.02041970e+05 -6.09924870e+05 5.45485349e+05 7 -3.76252908e+05 7.83670462e+05 4.78654418e+05 | -3.76252908e+05 7.83670462e+05 4.78654418e+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)) = 7847469.277198151 2^p V(r_1,...,r_N) = 7847469.277198042 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.69390295e+06 2.21163492e+06 9.24564708e+05 | -1.69390295e+06 2.21163492e+06 9.24564708e+05 1 1.75544849e+06 -2.55114249e+06 -1.38047250e+06 | 1.75544849e+06 -2.55114249e+06 -1.38047250e+06 2 5.58939959e+06 5.40113971e+06 5.45380760e+05 | 5.58939959e+06 5.40113971e+06 5.45380760e+05 3 -5.65094512e+06 -5.06163215e+06 -8.94729695e+04 | -5.65094512e+06 -5.06163215e+06 -8.94729695e+04 4 -1.69390295e+06 2.21163492e+06 9.24564708e+05 | -1.69390295e+06 2.21163492e+06 9.24564708e+05 5 1.75544849e+06 -2.55114249e+06 -1.38047250e+06 | 1.75544849e+06 -2.55114249e+06 -1.38047250e+06 6 5.58939959e+06 5.40113971e+06 5.45380760e+05 | 5.58939959e+06 5.40113971e+06 5.45380760e+05 7 -5.65094512e+06 -5.06163215e+06 -8.94729695e+04 | -5.65094512e+06 -5.06163215e+06 -8.94729695e+04 8 -1.69390295e+06 2.21163492e+06 9.24564708e+05 | -1.69390295e+06 2.21163492e+06 9.24564708e+05 9 1.75544849e+06 -2.55114249e+06 -1.38047250e+06 | 1.75544849e+06 -2.55114249e+06 -1.38047250e+06 10 5.58939959e+06 5.40113971e+06 5.45380760e+05 | 5.58939959e+06 5.40113971e+06 5.45380760e+05 11 -5.65094512e+06 -5.06163215e+06 -8.94729695e+04 | -5.65094512e+06 -5.06163215e+06 -8.94729695e+04 12 -1.69390295e+06 2.21163492e+06 9.24564708e+05 | -1.69390295e+06 2.21163492e+06 9.24564708e+05 13 1.75544849e+06 -2.55114249e+06 -1.38047250e+06 | 1.75544849e+06 -2.55114249e+06 -1.38047250e+06 14 5.58939959e+06 5.40113971e+06 5.45380760e+05 | 5.58939959e+06 5.40113971e+06 5.45380760e+05 15 -5.65094512e+06 -5.06163215e+06 -8.94729695e+04 | -5.65094512e+06 -5.06163215e+06 -8.94729695e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 984149.1986115759 2^p V(r_1,...,r_N) = 984149.1986115776 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.54141871e+05 2.30202545e+05 -5.77016491e+05 | -3.54141871e+05 2.30202545e+05 -5.77016491e+05 1 3.87709758e+05 2.20405962e+05 -5.73266782e+05 | 3.87709758e+05 2.20405962e+05 -5.73266782e+05 2 8.57865732e+05 -1.07312330e+05 5.16798248e+05 | 8.57865732e+05 -1.07312330e+05 5.16798248e+05 3 -8.91433619e+05 -3.43296177e+05 6.33485025e+05 | -8.91433619e+05 -3.43296177e+05 6.33485025e+05 4 -3.54141871e+05 2.30202545e+05 -5.77016491e+05 | -3.54141871e+05 2.30202545e+05 -5.77016491e+05 5 3.87709758e+05 2.20405962e+05 -5.73266782e+05 | 3.87709758e+05 2.20405962e+05 -5.73266782e+05 6 8.57865732e+05 -1.07312330e+05 5.16798248e+05 | 8.57865732e+05 -1.07312330e+05 5.16798248e+05 7 -8.91433619e+05 -3.43296177e+05 6.33485025e+05 | -8.91433619e+05 -3.43296177e+05 6.33485025e+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)) = 1200670.0097748328 2^p V(r_1,...,r_N) = 1200670.0097748318 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.46147130e+06 -4.87901578e+05 -1.13399011e+06 | -1.46147130e+06 -4.87901578e+05 -1.13399011e+06 1 8.98300255e+05 3.56813367e+05 6.84234186e+05 | 8.98300255e+05 3.56813367e+05 6.84234186e+05 2 1.67682320e+06 -2.86000040e+05 8.70654933e+05 | 1.67682320e+06 -2.86000040e+05 8.70654933e+05 3 -1.11365215e+06 4.17088250e+05 -4.20899011e+05 | -1.11365215e+06 4.17088250e+05 -4.20899011e+05 4 -1.46147130e+06 -4.87901578e+05 -1.13399011e+06 | -1.46147130e+06 -4.87901578e+05 -1.13399011e+06 5 8.98300255e+05 3.56813367e+05 6.84234186e+05 | 8.98300255e+05 3.56813367e+05 6.84234186e+05 6 1.67682320e+06 -2.86000040e+05 8.70654933e+05 | 1.67682320e+06 -2.86000040e+05 8.70654933e+05 7 -1.11365215e+06 4.17088250e+05 -4.20899011e+05 | -1.11365215e+06 4.17088250e+05 -4.20899011e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1239.2443779385694 2^p V(r_1,...,r_N) = 1239.2443779386122 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.06330613e+02 5.24774308e+02 -1.21269116e+02 | 7.06330613e+02 5.24774308e+02 -1.21269116e+02 1 -5.35817321e+02 -5.35644922e+02 -1.31438633e+02 | -5.35817321e+02 -5.35644922e+02 -1.31438633e+02 2 -1.50920930e+02 6.69417376e+01 2.23724501e+02 | -1.50920930e+02 6.69417376e+01 2.23724501e+02 3 -1.95923607e+01 -5.60711231e+01 2.89832483e+01 | -1.95923607e+01 -5.60711231e+01 2.89832483e+01 4 7.06330613e+02 5.24774308e+02 -1.21269116e+02 | 7.06330613e+02 5.24774308e+02 -1.21269116e+02 5 -5.35817321e+02 -5.35644922e+02 -1.31438633e+02 | -5.35817321e+02 -5.35644922e+02 -1.31438633e+02 6 -1.50920930e+02 6.69417376e+01 2.23724501e+02 | -1.50920930e+02 6.69417376e+01 2.23724501e+02 7 -1.95923607e+01 -5.60711231e+01 2.89832483e+01 | -1.95923607e+01 -5.60711231e+01 2.89832483e+01 8 7.06330613e+02 5.24774308e+02 -1.21269116e+02 | 7.06330613e+02 5.24774308e+02 -1.21269116e+02 9 -5.35817321e+02 -5.35644922e+02 -1.31438633e+02 | -5.35817321e+02 -5.35644922e+02 -1.31438633e+02 10 -1.50920930e+02 6.69417376e+01 2.23724501e+02 | -1.50920930e+02 6.69417376e+01 2.23724501e+02 11 -1.95923607e+01 -5.60711231e+01 2.89832483e+01 | -1.95923607e+01 -5.60711231e+01 2.89832483e+01 12 7.06330613e+02 5.24774308e+02 -1.21269116e+02 | 7.06330613e+02 5.24774308e+02 -1.21269116e+02 13 -5.35817321e+02 -5.35644922e+02 -1.31438633e+02 | -5.35817321e+02 -5.35644922e+02 -1.31438633e+02 14 -1.50920930e+02 6.69417376e+01 2.23724501e+02 | -1.50920930e+02 6.69417376e+01 2.23724501e+02 15 -1.95923607e+01 -5.60711231e+01 2.89832483e+01 | -1.95923607e+01 -5.60711231e+01 2.89832483e+01 16 7.06330613e+02 5.24774308e+02 -1.21269116e+02 | 7.06330613e+02 5.24774308e+02 -1.21269116e+02 17 -5.35817321e+02 -5.35644922e+02 -1.31438633e+02 | -5.35817321e+02 -5.35644922e+02 -1.31438633e+02 18 -1.50920930e+02 6.69417376e+01 2.23724501e+02 | -1.50920930e+02 6.69417376e+01 2.23724501e+02 19 -1.95923607e+01 -5.60711231e+01 2.89832483e+01 | -1.95923607e+01 -5.60711231e+01 2.89832483e+01 20 7.06330613e+02 5.24774308e+02 -1.21269116e+02 | 7.06330613e+02 5.24774308e+02 -1.21269116e+02 21 -5.35817321e+02 -5.35644922e+02 -1.31438633e+02 | -5.35817321e+02 -5.35644922e+02 -1.31438633e+02 22 -1.50920930e+02 6.69417376e+01 2.23724501e+02 | -1.50920930e+02 6.69417376e+01 2.23724501e+02 23 -1.95923607e+01 -5.60711231e+01 2.89832483e+01 | -1.95923607e+01 -5.60711231e+01 2.89832483e+01 24 7.06330613e+02 5.24774308e+02 -1.21269116e+02 | 7.06330613e+02 5.24774308e+02 -1.21269116e+02 25 -5.35817321e+02 -5.35644922e+02 -1.31438633e+02 | -5.35817321e+02 -5.35644922e+02 -1.31438633e+02 26 -1.50920930e+02 6.69417376e+01 2.23724501e+02 | -1.50920930e+02 6.69417376e+01 2.23724501e+02 27 -1.95923607e+01 -5.60711231e+01 2.89832483e+01 | -1.95923607e+01 -5.60711231e+01 2.89832483e+01 28 7.06330613e+02 5.24774308e+02 -1.21269116e+02 | 7.06330613e+02 5.24774308e+02 -1.21269116e+02 29 -5.35817321e+02 -5.35644922e+02 -1.31438633e+02 | -5.35817321e+02 -5.35644922e+02 -1.31438633e+02 30 -1.50920930e+02 6.69417376e+01 2.23724501e+02 | -1.50920930e+02 6.69417376e+01 2.23724501e+02 31 -1.95923607e+01 -5.60711231e+01 2.89832483e+01 | -1.95923607e+01 -5.60711231e+01 2.89832483e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 631.7005012175255 2^p V(r_1,...,r_N) = 631.7005012175265 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.89399761e+02 4.13005520e-01 -3.14863143e+02 | 2.89399761e+02 4.13005520e-01 -3.14863143e+02 1 2.46590818e+02 -4.05731120e+01 -5.15667581e+02 | 2.46590818e+02 -4.05731120e+01 -5.15667581e+02 2 -1.25024732e+02 1.13947969e+02 4.03453523e+02 | -1.25024732e+02 1.13947969e+02 4.03453523e+02 3 -4.10965846e+02 -7.37878624e+01 4.27077201e+02 | -4.10965846e+02 -7.37878624e+01 4.27077201e+02 4 2.89399761e+02 4.13005520e-01 -3.14863143e+02 | 2.89399761e+02 4.13005520e-01 -3.14863143e+02 5 2.46590818e+02 -4.05731120e+01 -5.15667581e+02 | 2.46590818e+02 -4.05731120e+01 -5.15667581e+02 6 -1.25024732e+02 1.13947969e+02 4.03453523e+02 | -1.25024732e+02 1.13947969e+02 4.03453523e+02 7 -4.10965846e+02 -7.37878624e+01 4.27077201e+02 | -4.10965846e+02 -7.37878624e+01 4.27077201e+02 8 2.89399761e+02 4.13005520e-01 -3.14863143e+02 | 2.89399761e+02 4.13005520e-01 -3.14863143e+02 9 2.46590818e+02 -4.05731120e+01 -5.15667581e+02 | 2.46590818e+02 -4.05731120e+01 -5.15667581e+02 10 -1.25024732e+02 1.13947969e+02 4.03453523e+02 | -1.25024732e+02 1.13947969e+02 4.03453523e+02 11 -4.10965846e+02 -7.37878624e+01 4.27077201e+02 | -4.10965846e+02 -7.37878624e+01 4.27077201e+02 12 2.89399761e+02 4.13005520e-01 -3.14863143e+02 | 2.89399761e+02 4.13005520e-01 -3.14863143e+02 13 2.46590818e+02 -4.05731120e+01 -5.15667581e+02 | 2.46590818e+02 -4.05731120e+01 -5.15667581e+02 14 -1.25024732e+02 1.13947969e+02 4.03453523e+02 | -1.25024732e+02 1.13947969e+02 4.03453523e+02 15 -4.10965846e+02 -7.37878624e+01 4.27077201e+02 | -4.10965846e+02 -7.37878624e+01 4.27077201e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 740.3334263604414 2^p V(r_1,...,r_N) = 740.3334263604461 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.38256999e+02 -3.09009284e+02 -3.39420822e+02 | 3.38256999e+02 -3.09009284e+02 -3.39420822e+02 1 -3.51505601e+02 2.54365401e+02 6.65800648e+01 | -3.51505601e+02 2.54365401e+02 6.65800648e+01 2 -4.10004150e+02 -3.30259278e+02 2.04012326e+02 | -4.10004150e+02 -3.30259278e+02 2.04012326e+02 3 4.23252751e+02 3.84903161e+02 6.88284311e+01 | 4.23252751e+02 3.84903161e+02 6.88284311e+01 4 3.38256999e+02 -3.09009284e+02 -3.39420822e+02 | 3.38256999e+02 -3.09009284e+02 -3.39420822e+02 5 -3.51505601e+02 2.54365401e+02 6.65800648e+01 | -3.51505601e+02 2.54365401e+02 6.65800648e+01 6 -4.10004150e+02 -3.30259278e+02 2.04012326e+02 | -4.10004150e+02 -3.30259278e+02 2.04012326e+02 7 4.23252751e+02 3.84903161e+02 6.88284311e+01 | 4.23252751e+02 3.84903161e+02 6.88284311e+01 8 3.38256999e+02 -3.09009284e+02 -3.39420822e+02 | 3.38256999e+02 -3.09009284e+02 -3.39420822e+02 9 -3.51505601e+02 2.54365401e+02 6.65800648e+01 | -3.51505601e+02 2.54365401e+02 6.65800648e+01 10 -4.10004150e+02 -3.30259278e+02 2.04012326e+02 | -4.10004150e+02 -3.30259278e+02 2.04012326e+02 11 4.23252751e+02 3.84903161e+02 6.88284311e+01 | 4.23252751e+02 3.84903161e+02 6.88284311e+01 12 3.38256999e+02 -3.09009284e+02 -3.39420822e+02 | 3.38256999e+02 -3.09009284e+02 -3.39420822e+02 13 -3.51505601e+02 2.54365401e+02 6.65800648e+01 | -3.51505601e+02 2.54365401e+02 6.65800648e+01 14 -4.10004150e+02 -3.30259278e+02 2.04012326e+02 | -4.10004150e+02 -3.30259278e+02 2.04012326e+02 15 4.23252751e+02 3.84903161e+02 6.88284311e+01 | 4.23252751e+02 3.84903161e+02 6.88284311e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2941.767615286114 2^p V(r_1,...,r_N) = 2941.7676152861145 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.23900041e+03 -1.77422890e+03 -5.82664470e+03 | -6.23900041e+03 -1.77422890e+03 -5.82664470e+03 1 8.06791099e+02 1.97293206e+03 -1.01152792e+03 | 8.06791099e+02 1.97293206e+03 -1.01152792e+03 2 6.95788022e+03 -1.45067512e+03 5.56628677e+03 | 6.95788022e+03 -1.45067512e+03 5.56628677e+03 3 -1.52567091e+03 1.25197196e+03 1.27188585e+03 | -1.52567091e+03 1.25197196e+03 1.27188585e+03 4 -6.23900041e+03 -1.77422890e+03 -5.82664470e+03 | -6.23900041e+03 -1.77422890e+03 -5.82664470e+03 5 8.06791099e+02 1.97293206e+03 -1.01152792e+03 | 8.06791099e+02 1.97293206e+03 -1.01152792e+03 6 6.95788022e+03 -1.45067512e+03 5.56628677e+03 | 6.95788022e+03 -1.45067512e+03 5.56628677e+03 7 -1.52567091e+03 1.25197196e+03 1.27188585e+03 | -1.52567091e+03 1.25197196e+03 1.27188585e+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)) = 285.834993519914 2^p V(r_1,...,r_N) = 285.8349935199123 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.29613604e+02 2.36513891e+02 -6.42032237e+01 | -2.29613604e+02 2.36513891e+02 -6.42032237e+01 1 2.90627944e+02 -9.24577675e+01 -1.47525318e+02 | 2.90627944e+02 -9.24577675e+01 -1.47525318e+02 2 9.48598122e+01 -1.09595284e+02 1.05981040e+02 | 9.48598122e+01 -1.09595284e+02 1.05981040e+02 3 -1.55874153e+02 -3.44608398e+01 1.05747502e+02 | -1.55874153e+02 -3.44608398e+01 1.05747502e+02 4 -2.29613604e+02 2.36513891e+02 -6.42032237e+01 | -2.29613604e+02 2.36513891e+02 -6.42032237e+01 5 2.90627944e+02 -9.24577675e+01 -1.47525318e+02 | 2.90627944e+02 -9.24577675e+01 -1.47525318e+02 6 9.48598122e+01 -1.09595284e+02 1.05981040e+02 | 9.48598122e+01 -1.09595284e+02 1.05981040e+02 7 -1.55874153e+02 -3.44608398e+01 1.05747502e+02 | -1.55874153e+02 -3.44608398e+01 1.05747502e+02 8 -2.29613604e+02 2.36513891e+02 -6.42032237e+01 | -2.29613604e+02 2.36513891e+02 -6.42032237e+01 9 2.90627944e+02 -9.24577675e+01 -1.47525318e+02 | 2.90627944e+02 -9.24577675e+01 -1.47525318e+02 10 9.48598122e+01 -1.09595284e+02 1.05981040e+02 | 9.48598122e+01 -1.09595284e+02 1.05981040e+02 11 -1.55874153e+02 -3.44608398e+01 1.05747502e+02 | -1.55874153e+02 -3.44608398e+01 1.05747502e+02 12 -2.29613604e+02 2.36513891e+02 -6.42032237e+01 | -2.29613604e+02 2.36513891e+02 -6.42032237e+01 13 2.90627944e+02 -9.24577675e+01 -1.47525318e+02 | 2.90627944e+02 -9.24577675e+01 -1.47525318e+02 14 9.48598122e+01 -1.09595284e+02 1.05981040e+02 | 9.48598122e+01 -1.09595284e+02 1.05981040e+02 15 -1.55874153e+02 -3.44608398e+01 1.05747502e+02 | -1.55874153e+02 -3.44608398e+01 1.05747502e+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)) = 62.09182266736005 2^p V(r_1,...,r_N) = 62.09182266736005 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.50129436e+01 2.19911564e+01 -7.85985261e+01 | -4.50129436e+01 2.19911564e+01 -7.85985261e+01 1 6.17243354e+01 -6.04058018e+01 -9.08685903e+01 | 6.17243354e+01 -6.04058018e+01 -9.08685903e+01 2 9.02194094e+01 1.06515834e+02 8.84118206e+01 | 9.02194094e+01 1.06515834e+02 8.84118206e+01 3 -1.06930801e+02 -6.81011889e+01 8.10552957e+01 | -1.06930801e+02 -6.81011889e+01 8.10552957e+01 4 -4.50129436e+01 2.19911564e+01 -7.85985261e+01 | -4.50129436e+01 2.19911564e+01 -7.85985261e+01 5 6.17243354e+01 -6.04058018e+01 -9.08685903e+01 | 6.17243354e+01 -6.04058018e+01 -9.08685903e+01 6 9.02194094e+01 1.06515834e+02 8.84118206e+01 | 9.02194094e+01 1.06515834e+02 8.84118206e+01 7 -1.06930801e+02 -6.81011889e+01 8.10552957e+01 | -1.06930801e+02 -6.81011889e+01 8.10552957e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2093.7394448287796 2^p V(r_1,...,r_N) = 2093.7394448287805 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.35747324e+03 -7.78958985e+02 -3.00749808e+03 | -2.35747324e+03 -7.78958985e+02 -3.00749808e+03 1 3.09117057e+02 3.55897233e+02 -1.21022818e+01 | 3.09117057e+02 3.55897233e+02 -1.21022818e+01 2 5.42474527e+03 -2.68838926e+03 2.03973943e+03 | 5.42474527e+03 -2.68838926e+03 2.03973943e+03 3 -3.37638909e+03 3.11145101e+03 9.79860925e+02 | -3.37638909e+03 3.11145101e+03 9.79860925e+02 4 -2.35747324e+03 -7.78958985e+02 -3.00749808e+03 | -2.35747324e+03 -7.78958985e+02 -3.00749808e+03 5 3.09117057e+02 3.55897233e+02 -1.21022818e+01 | 3.09117057e+02 3.55897233e+02 -1.21022818e+01 6 5.42474527e+03 -2.68838926e+03 2.03973943e+03 | 5.42474527e+03 -2.68838926e+03 2.03973943e+03 7 -3.37638909e+03 3.11145101e+03 9.79860925e+02 | -3.37638909e+03 3.11145101e+03 9.79860925e+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)) = 1200263.0829861457 2^p V(r_1,...,r_N) = 1200263.082986106 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.03254366e+05 -2.44178966e+05 -1.18785566e+05 | 1.03254366e+05 -2.44178966e+05 -1.18785566e+05 1 -5.75608081e+03 2.09515665e+05 -1.28069370e+05 | -5.75608081e+03 2.09515665e+05 -1.28069370e+05 2 -5.73837307e+02 -8.10089550e+04 1.00049563e+05 | -5.73837307e+02 -8.10089550e+04 1.00049563e+05 3 -9.69244480e+04 1.15672256e+05 1.46805373e+05 | -9.69244480e+04 1.15672256e+05 1.46805373e+05 4 1.03254366e+05 -2.44178966e+05 -1.18785566e+05 | 1.03254366e+05 -2.44178966e+05 -1.18785566e+05 5 -5.75608081e+03 2.09515665e+05 -1.28069370e+05 | -5.75608081e+03 2.09515665e+05 -1.28069370e+05 6 -5.73837307e+02 -8.10089550e+04 1.00049563e+05 | -5.73837307e+02 -8.10089550e+04 1.00049563e+05 7 -9.69244480e+04 1.15672256e+05 1.46805373e+05 | -9.69244480e+04 1.15672256e+05 1.46805373e+05 8 1.03254366e+05 -2.44178966e+05 -1.18785566e+05 | 1.03254366e+05 -2.44178966e+05 -1.18785566e+05 9 -5.75608081e+03 2.09515665e+05 -1.28069370e+05 | -5.75608081e+03 2.09515665e+05 -1.28069370e+05 10 -5.73837307e+02 -8.10089550e+04 1.00049563e+05 | -5.73837307e+02 -8.10089550e+04 1.00049563e+05 11 -9.69244480e+04 1.15672256e+05 1.46805373e+05 | -9.69244480e+04 1.15672256e+05 1.46805373e+05 12 1.03254366e+05 -2.44178966e+05 -1.18785566e+05 | 1.03254366e+05 -2.44178966e+05 -1.18785566e+05 13 -5.75608081e+03 2.09515665e+05 -1.28069370e+05 | -5.75608081e+03 2.09515665e+05 -1.28069370e+05 14 -5.73837307e+02 -8.10089550e+04 1.00049563e+05 | -5.73837307e+02 -8.10089550e+04 1.00049563e+05 15 -9.69244480e+04 1.15672256e+05 1.46805373e+05 | -9.69244480e+04 1.15672256e+05 1.46805373e+05 16 1.03254366e+05 -2.44178966e+05 -1.18785566e+05 | 1.03254366e+05 -2.44178966e+05 -1.18785566e+05 17 -5.75608081e+03 2.09515665e+05 -1.28069370e+05 | -5.75608081e+03 2.09515665e+05 -1.28069370e+05 18 -5.73837307e+02 -8.10089550e+04 1.00049563e+05 | -5.73837307e+02 -8.10089550e+04 1.00049563e+05 19 -9.69244480e+04 1.15672256e+05 1.46805373e+05 | -9.69244480e+04 1.15672256e+05 1.46805373e+05 20 1.03254366e+05 -2.44178966e+05 -1.18785566e+05 | 1.03254366e+05 -2.44178966e+05 -1.18785566e+05 21 -5.75608081e+03 2.09515665e+05 -1.28069370e+05 | -5.75608081e+03 2.09515665e+05 -1.28069370e+05 22 -5.73837307e+02 -8.10089550e+04 1.00049563e+05 | -5.73837307e+02 -8.10089550e+04 1.00049563e+05 23 -9.69244480e+04 1.15672256e+05 1.46805373e+05 | -9.69244480e+04 1.15672256e+05 1.46805373e+05 24 1.03254366e+05 -2.44178966e+05 -1.18785566e+05 | 1.03254366e+05 -2.44178966e+05 -1.18785566e+05 25 -5.75608081e+03 2.09515665e+05 -1.28069370e+05 | -5.75608081e+03 2.09515665e+05 -1.28069370e+05 26 -5.73837307e+02 -8.10089550e+04 1.00049563e+05 | -5.73837307e+02 -8.10089550e+04 1.00049563e+05 27 -9.69244480e+04 1.15672256e+05 1.46805373e+05 | -9.69244480e+04 1.15672256e+05 1.46805373e+05 28 1.03254366e+05 -2.44178966e+05 -1.18785566e+05 | 1.03254366e+05 -2.44178966e+05 -1.18785566e+05 29 -5.75608081e+03 2.09515665e+05 -1.28069370e+05 | -5.75608081e+03 2.09515665e+05 -1.28069370e+05 30 -5.73837307e+02 -8.10089550e+04 1.00049563e+05 | -5.73837307e+02 -8.10089550e+04 1.00049563e+05 31 -9.69244480e+04 1.15672256e+05 1.46805373e+05 | -9.69244480e+04 1.15672256e+05 1.46805373e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 812474.9550439666 2^p V(r_1,...,r_N) = 812474.9550439668 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.22542968e+05 5.45315984e+04 -4.97841729e+05 | 4.22542968e+05 5.45315984e+04 -4.97841729e+05 1 -1.34862096e+05 1.73577665e+05 -1.42591763e+05 | -1.34862096e+05 1.73577665e+05 -1.42591763e+05 2 -3.15872092e+05 3.04858366e+04 4.07458332e+05 | -3.15872092e+05 3.04858366e+04 4.07458332e+05 3 2.81912201e+04 -2.58595100e+05 2.32975159e+05 | 2.81912201e+04 -2.58595100e+05 2.32975159e+05 4 4.22542968e+05 5.45315984e+04 -4.97841729e+05 | 4.22542968e+05 5.45315984e+04 -4.97841729e+05 5 -1.34862096e+05 1.73577665e+05 -1.42591763e+05 | -1.34862096e+05 1.73577665e+05 -1.42591763e+05 6 -3.15872092e+05 3.04858366e+04 4.07458332e+05 | -3.15872092e+05 3.04858366e+04 4.07458332e+05 7 2.81912201e+04 -2.58595100e+05 2.32975159e+05 | 2.81912201e+04 -2.58595100e+05 2.32975159e+05 8 4.22542968e+05 5.45315984e+04 -4.97841729e+05 | 4.22542968e+05 5.45315984e+04 -4.97841729e+05 9 -1.34862096e+05 1.73577665e+05 -1.42591763e+05 | -1.34862096e+05 1.73577665e+05 -1.42591763e+05 10 -3.15872092e+05 3.04858366e+04 4.07458332e+05 | -3.15872092e+05 3.04858366e+04 4.07458332e+05 11 2.81912201e+04 -2.58595100e+05 2.32975159e+05 | 2.81912201e+04 -2.58595100e+05 2.32975159e+05 12 4.22542968e+05 5.45315984e+04 -4.97841729e+05 | 4.22542968e+05 5.45315984e+04 -4.97841729e+05 13 -1.34862096e+05 1.73577665e+05 -1.42591763e+05 | -1.34862096e+05 1.73577665e+05 -1.42591763e+05 14 -3.15872092e+05 3.04858366e+04 4.07458332e+05 | -3.15872092e+05 3.04858366e+04 4.07458332e+05 15 2.81912201e+04 -2.58595100e+05 2.32975159e+05 | 2.81912201e+04 -2.58595100e+05 2.32975159e+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)) = 1233932.1000644516 2^p V(r_1,...,r_N) = 1233932.100064462 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.19530228e+06 1.31869832e+05 1.25361609e+06 | 1.19530228e+06 1.31869832e+05 1.25361609e+06 1 6.52367147e+04 1.24403393e+05 -1.41599287e+05 | 6.52367147e+04 1.24403393e+05 -1.41599287e+05 2 -1.09544677e+06 -3.28256124e+05 -1.29158154e+06 | -1.09544677e+06 -3.28256124e+05 -1.29158154e+06 3 -1.65092227e+05 7.19828993e+04 1.79564742e+05 | -1.65092227e+05 7.19828993e+04 1.79564742e+05 4 1.19530228e+06 1.31869832e+05 1.25361609e+06 | 1.19530228e+06 1.31869832e+05 1.25361609e+06 5 6.52367147e+04 1.24403393e+05 -1.41599287e+05 | 6.52367147e+04 1.24403393e+05 -1.41599287e+05 6 -1.09544677e+06 -3.28256124e+05 -1.29158154e+06 | -1.09544677e+06 -3.28256124e+05 -1.29158154e+06 7 -1.65092227e+05 7.19828993e+04 1.79564742e+05 | -1.65092227e+05 7.19828993e+04 1.79564742e+05 8 1.19530228e+06 1.31869832e+05 1.25361609e+06 | 1.19530228e+06 1.31869832e+05 1.25361609e+06 9 6.52367147e+04 1.24403393e+05 -1.41599287e+05 | 6.52367147e+04 1.24403393e+05 -1.41599287e+05 10 -1.09544677e+06 -3.28256124e+05 -1.29158154e+06 | -1.09544677e+06 -3.28256124e+05 -1.29158154e+06 11 -1.65092227e+05 7.19828993e+04 1.79564742e+05 | -1.65092227e+05 7.19828993e+04 1.79564742e+05 12 1.19530228e+06 1.31869832e+05 1.25361609e+06 | 1.19530228e+06 1.31869832e+05 1.25361609e+06 13 6.52367147e+04 1.24403393e+05 -1.41599287e+05 | 6.52367147e+04 1.24403393e+05 -1.41599287e+05 14 -1.09544677e+06 -3.28256124e+05 -1.29158154e+06 | -1.09544677e+06 -3.28256124e+05 -1.29158154e+06 15 -1.65092227e+05 7.19828993e+04 1.79564742e+05 | -1.65092227e+05 7.19828993e+04 1.79564742e+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)) = 327066.8973148395 2^p V(r_1,...,r_N) = 327066.8973148397 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.90554501e+04 -4.37456947e+05 -4.07784724e+05 | -9.90554501e+04 -4.37456947e+05 -4.07784724e+05 1 2.40166722e+05 1.62696120e+05 -2.04183430e+05 | 2.40166722e+05 1.62696120e+05 -2.04183430e+05 2 1.41277727e+05 -7.26456699e+04 1.63580610e+05 | 1.41277727e+05 -7.26456699e+04 1.63580610e+05 3 -2.82388999e+05 3.47406497e+05 4.48387544e+05 | -2.82388999e+05 3.47406497e+05 4.48387544e+05 4 -9.90554501e+04 -4.37456947e+05 -4.07784724e+05 | -9.90554501e+04 -4.37456947e+05 -4.07784724e+05 5 2.40166722e+05 1.62696120e+05 -2.04183430e+05 | 2.40166722e+05 1.62696120e+05 -2.04183430e+05 6 1.41277727e+05 -7.26456699e+04 1.63580610e+05 | 1.41277727e+05 -7.26456699e+04 1.63580610e+05 7 -2.82388999e+05 3.47406497e+05 4.48387544e+05 | -2.82388999e+05 3.47406497e+05 4.48387544e+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)) = 674924.9484025982 2^p V(r_1,...,r_N) = 674924.9484025979 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.84784859e+05 9.81065474e+04 3.26004546e+05 | -3.84784859e+05 9.81065474e+04 3.26004546e+05 1 1.67302160e+05 -1.46409653e+05 7.02793069e+04 | 1.67302160e+05 -1.46409653e+05 7.02793069e+04 2 3.78628835e+05 2.16739334e+05 -3.33707379e+05 | 3.78628835e+05 2.16739334e+05 -3.33707379e+05 3 -1.61146136e+05 -1.68436229e+05 -6.25764742e+04 | -1.61146136e+05 -1.68436229e+05 -6.25764742e+04 4 -3.84784859e+05 9.81065474e+04 3.26004546e+05 | -3.84784859e+05 9.81065474e+04 3.26004546e+05 5 1.67302160e+05 -1.46409653e+05 7.02793069e+04 | 1.67302160e+05 -1.46409653e+05 7.02793069e+04 6 3.78628835e+05 2.16739334e+05 -3.33707379e+05 | 3.78628835e+05 2.16739334e+05 -3.33707379e+05 7 -1.61146136e+05 -1.68436229e+05 -6.25764742e+04 | -1.61146136e+05 -1.68436229e+05 -6.25764742e+04 8 -3.84784859e+05 9.81065474e+04 3.26004546e+05 | -3.84784859e+05 9.81065474e+04 3.26004546e+05 9 1.67302160e+05 -1.46409653e+05 7.02793069e+04 | 1.67302160e+05 -1.46409653e+05 7.02793069e+04 10 3.78628835e+05 2.16739334e+05 -3.33707379e+05 | 3.78628835e+05 2.16739334e+05 -3.33707379e+05 11 -1.61146136e+05 -1.68436229e+05 -6.25764742e+04 | -1.61146136e+05 -1.68436229e+05 -6.25764742e+04 12 -3.84784859e+05 9.81065474e+04 3.26004546e+05 | -3.84784859e+05 9.81065474e+04 3.26004546e+05 13 1.67302160e+05 -1.46409653e+05 7.02793069e+04 | 1.67302160e+05 -1.46409653e+05 7.02793069e+04 14 3.78628835e+05 2.16739334e+05 -3.33707379e+05 | 3.78628835e+05 2.16739334e+05 -3.33707379e+05 15 -1.61146136e+05 -1.68436229e+05 -6.25764742e+04 | -1.61146136e+05 -1.68436229e+05 -6.25764742e+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)) = 177180.2676040886 2^p V(r_1,...,r_N) = 177180.26760408856 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.51874005e+04 4.17999439e+04 -1.16542536e+05 | -8.51874005e+04 4.17999439e+04 -1.16542536e+05 1 6.36872560e+04 6.17682221e+04 -1.21525922e+05 | 6.36872560e+04 6.17682221e+04 -1.21525922e+05 2 1.62358621e+05 2.64348961e+04 1.19238607e+05 | 1.62358621e+05 2.64348961e+04 1.19238607e+05 3 -1.40858476e+05 -1.30003062e+05 1.18829852e+05 | -1.40858476e+05 -1.30003062e+05 1.18829852e+05 4 -8.51874005e+04 4.17999439e+04 -1.16542536e+05 | -8.51874005e+04 4.17999439e+04 -1.16542536e+05 5 6.36872560e+04 6.17682221e+04 -1.21525922e+05 | 6.36872560e+04 6.17682221e+04 -1.21525922e+05 6 1.62358621e+05 2.64348961e+04 1.19238607e+05 | 1.62358621e+05 2.64348961e+04 1.19238607e+05 7 -1.40858476e+05 -1.30003062e+05 1.18829852e+05 | -1.40858476e+05 -1.30003062e+05 1.18829852e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 360316.2368065352 2^p V(r_1,...,r_N) = 360316.2368065355 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.90456380e+05 -3.40674015e+05 1.06479805e+05 | -2.90456380e+05 -3.40674015e+05 1.06479805e+05 1 6.42989744e+05 3.66078920e+05 3.90924776e+05 | 6.42989744e+05 3.66078920e+05 3.90924776e+05 2 7.79264687e+04 -1.31140361e+05 -9.82687228e+04 | 7.79264687e+04 -1.31140361e+05 -9.82687228e+04 3 -4.30459833e+05 1.05735456e+05 -3.99135857e+05 | -4.30459833e+05 1.05735456e+05 -3.99135857e+05 4 -2.90456380e+05 -3.40674015e+05 1.06479805e+05 | -2.90456380e+05 -3.40674015e+05 1.06479805e+05 5 6.42989744e+05 3.66078920e+05 3.90924776e+05 | 6.42989744e+05 3.66078920e+05 3.90924776e+05 6 7.79264687e+04 -1.31140361e+05 -9.82687228e+04 | 7.79264687e+04 -1.31140361e+05 -9.82687228e+04 7 -4.30459833e+05 1.05735456e+05 -3.99135857e+05 | -4.30459833e+05 1.05735456e+05 -3.99135857e+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)) = 5622.977161246249 2^p V(r_1,...,r_N) = 5622.977161246184 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.92875088e+02 -3.38264345e+02 1.16942958e+02 | -5.92875088e+02 -3.38264345e+02 1.16942958e+02 1 1.69405805e+03 1.39630773e+03 -2.90949213e+03 | 1.69405805e+03 1.39630773e+03 -2.90949213e+03 2 1.16762163e+03 -2.29396037e+03 1.41328301e+03 | 1.16762163e+03 -2.29396037e+03 1.41328301e+03 3 -2.26880459e+03 1.23591699e+03 1.37926616e+03 | -2.26880459e+03 1.23591699e+03 1.37926616e+03 4 -5.92875088e+02 -3.38264345e+02 1.16942958e+02 | -5.92875088e+02 -3.38264345e+02 1.16942958e+02 5 1.69405805e+03 1.39630773e+03 -2.90949213e+03 | 1.69405805e+03 1.39630773e+03 -2.90949213e+03 6 1.16762163e+03 -2.29396037e+03 1.41328301e+03 | 1.16762163e+03 -2.29396037e+03 1.41328301e+03 7 -2.26880459e+03 1.23591699e+03 1.37926616e+03 | -2.26880459e+03 1.23591699e+03 1.37926616e+03 8 -5.92875088e+02 -3.38264345e+02 1.16942958e+02 | -5.92875088e+02 -3.38264345e+02 1.16942958e+02 9 1.69405805e+03 1.39630773e+03 -2.90949213e+03 | 1.69405805e+03 1.39630773e+03 -2.90949213e+03 10 1.16762163e+03 -2.29396037e+03 1.41328301e+03 | 1.16762163e+03 -2.29396037e+03 1.41328301e+03 11 -2.26880459e+03 1.23591699e+03 1.37926616e+03 | -2.26880459e+03 1.23591699e+03 1.37926616e+03 12 -5.92875088e+02 -3.38264345e+02 1.16942958e+02 | -5.92875088e+02 -3.38264345e+02 1.16942958e+02 13 1.69405805e+03 1.39630773e+03 -2.90949213e+03 | 1.69405805e+03 1.39630773e+03 -2.90949213e+03 14 1.16762163e+03 -2.29396037e+03 1.41328301e+03 | 1.16762163e+03 -2.29396037e+03 1.41328301e+03 15 -2.26880459e+03 1.23591699e+03 1.37926616e+03 | -2.26880459e+03 1.23591699e+03 1.37926616e+03 16 -5.92875088e+02 -3.38264345e+02 1.16942958e+02 | -5.92875088e+02 -3.38264345e+02 1.16942958e+02 17 1.69405805e+03 1.39630773e+03 -2.90949213e+03 | 1.69405805e+03 1.39630773e+03 -2.90949213e+03 18 1.16762163e+03 -2.29396037e+03 1.41328301e+03 | 1.16762163e+03 -2.29396037e+03 1.41328301e+03 19 -2.26880459e+03 1.23591699e+03 1.37926616e+03 | -2.26880459e+03 1.23591699e+03 1.37926616e+03 20 -5.92875088e+02 -3.38264345e+02 1.16942958e+02 | -5.92875088e+02 -3.38264345e+02 1.16942958e+02 21 1.69405805e+03 1.39630773e+03 -2.90949213e+03 | 1.69405805e+03 1.39630773e+03 -2.90949213e+03 22 1.16762163e+03 -2.29396037e+03 1.41328301e+03 | 1.16762163e+03 -2.29396037e+03 1.41328301e+03 23 -2.26880459e+03 1.23591699e+03 1.37926616e+03 | -2.26880459e+03 1.23591699e+03 1.37926616e+03 24 -5.92875088e+02 -3.38264345e+02 1.16942958e+02 | -5.92875088e+02 -3.38264345e+02 1.16942958e+02 25 1.69405805e+03 1.39630773e+03 -2.90949213e+03 | 1.69405805e+03 1.39630773e+03 -2.90949213e+03 26 1.16762163e+03 -2.29396037e+03 1.41328301e+03 | 1.16762163e+03 -2.29396037e+03 1.41328301e+03 27 -2.26880459e+03 1.23591699e+03 1.37926616e+03 | -2.26880459e+03 1.23591699e+03 1.37926616e+03 28 -5.92875088e+02 -3.38264345e+02 1.16942958e+02 | -5.92875088e+02 -3.38264345e+02 1.16942958e+02 29 1.69405805e+03 1.39630773e+03 -2.90949213e+03 | 1.69405805e+03 1.39630773e+03 -2.90949213e+03 30 1.16762163e+03 -2.29396037e+03 1.41328301e+03 | 1.16762163e+03 -2.29396037e+03 1.41328301e+03 31 -2.26880459e+03 1.23591699e+03 1.37926616e+03 | -2.26880459e+03 1.23591699e+03 1.37926616e+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)) = 245.12051487909358 2^p V(r_1,...,r_N) = 245.12051487909525 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.71387761e+02 2.35517708e+02 -1.55996912e+02 | 1.71387761e+02 2.35517708e+02 -1.55996912e+02 1 -1.97694967e+02 -2.12284602e+02 -1.52323453e+02 | -1.97694967e+02 -2.12284602e+02 -1.52323453e+02 2 2.01787603e+02 -1.04190258e+02 1.31137048e+02 | 2.01787603e+02 -1.04190258e+02 1.31137048e+02 3 -1.75480397e+02 8.09571510e+01 1.77183317e+02 | -1.75480397e+02 8.09571510e+01 1.77183317e+02 4 1.71387761e+02 2.35517708e+02 -1.55996912e+02 | 1.71387761e+02 2.35517708e+02 -1.55996912e+02 5 -1.97694967e+02 -2.12284602e+02 -1.52323453e+02 | -1.97694967e+02 -2.12284602e+02 -1.52323453e+02 6 2.01787603e+02 -1.04190258e+02 1.31137048e+02 | 2.01787603e+02 -1.04190258e+02 1.31137048e+02 7 -1.75480397e+02 8.09571510e+01 1.77183317e+02 | -1.75480397e+02 8.09571510e+01 1.77183317e+02 8 1.71387761e+02 2.35517708e+02 -1.55996912e+02 | 1.71387761e+02 2.35517708e+02 -1.55996912e+02 9 -1.97694967e+02 -2.12284602e+02 -1.52323453e+02 | -1.97694967e+02 -2.12284602e+02 -1.52323453e+02 10 2.01787603e+02 -1.04190258e+02 1.31137048e+02 | 2.01787603e+02 -1.04190258e+02 1.31137048e+02 11 -1.75480397e+02 8.09571510e+01 1.77183317e+02 | -1.75480397e+02 8.09571510e+01 1.77183317e+02 12 1.71387761e+02 2.35517708e+02 -1.55996912e+02 | 1.71387761e+02 2.35517708e+02 -1.55996912e+02 13 -1.97694967e+02 -2.12284602e+02 -1.52323453e+02 | -1.97694967e+02 -2.12284602e+02 -1.52323453e+02 14 2.01787603e+02 -1.04190258e+02 1.31137048e+02 | 2.01787603e+02 -1.04190258e+02 1.31137048e+02 15 -1.75480397e+02 8.09571510e+01 1.77183317e+02 | -1.75480397e+02 8.09571510e+01 1.77183317e+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)) = 3677.3779485334207 2^p V(r_1,...,r_N) = 3677.377948533421 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.46930834e+03 9.68063884e+01 -2.84463159e+03 | 2.46930834e+03 9.68063884e+01 -2.84463159e+03 1 1.98073750e+03 5.97324247e+02 -2.38806388e+03 | 1.98073750e+03 5.97324247e+02 -2.38806388e+03 2 -2.73368029e+03 -8.14697035e+02 2.89017032e+03 | -2.73368029e+03 -8.14697035e+02 2.89017032e+03 3 -1.71636555e+03 1.20566400e+02 2.34252514e+03 | -1.71636555e+03 1.20566400e+02 2.34252514e+03 4 2.46930834e+03 9.68063884e+01 -2.84463159e+03 | 2.46930834e+03 9.68063884e+01 -2.84463159e+03 5 1.98073750e+03 5.97324247e+02 -2.38806388e+03 | 1.98073750e+03 5.97324247e+02 -2.38806388e+03 6 -2.73368029e+03 -8.14697035e+02 2.89017032e+03 | -2.73368029e+03 -8.14697035e+02 2.89017032e+03 7 -1.71636555e+03 1.20566400e+02 2.34252514e+03 | -1.71636555e+03 1.20566400e+02 2.34252514e+03 8 2.46930834e+03 9.68063884e+01 -2.84463159e+03 | 2.46930834e+03 9.68063884e+01 -2.84463159e+03 9 1.98073750e+03 5.97324247e+02 -2.38806388e+03 | 1.98073750e+03 5.97324247e+02 -2.38806388e+03 10 -2.73368029e+03 -8.14697035e+02 2.89017032e+03 | -2.73368029e+03 -8.14697035e+02 2.89017032e+03 11 -1.71636555e+03 1.20566400e+02 2.34252514e+03 | -1.71636555e+03 1.20566400e+02 2.34252514e+03 12 2.46930834e+03 9.68063884e+01 -2.84463159e+03 | 2.46930834e+03 9.68063884e+01 -2.84463159e+03 13 1.98073750e+03 5.97324247e+02 -2.38806388e+03 | 1.98073750e+03 5.97324247e+02 -2.38806388e+03 14 -2.73368029e+03 -8.14697035e+02 2.89017032e+03 | -2.73368029e+03 -8.14697035e+02 2.89017032e+03 15 -1.71636555e+03 1.20566400e+02 2.34252514e+03 | -1.71636555e+03 1.20566400e+02 2.34252514e+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)) = 963.1557566637907 2^p V(r_1,...,r_N) = 963.1557566637914 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.36780242e+03 -1.30550226e+03 -3.82281891e+02 | -1.36780242e+03 -1.30550226e+03 -3.82281891e+02 1 1.63755902e+03 1.92860697e+03 -1.27436660e+03 | 1.63755902e+03 1.92860697e+03 -1.27436660e+03 2 3.29735838e+02 -8.98519948e+02 9.40002847e+02 | 3.29735838e+02 -8.98519948e+02 9.40002847e+02 3 -5.99492437e+02 2.75415237e+02 7.16645640e+02 | -5.99492437e+02 2.75415237e+02 7.16645640e+02 4 -1.36780242e+03 -1.30550226e+03 -3.82281891e+02 | -1.36780242e+03 -1.30550226e+03 -3.82281891e+02 5 1.63755902e+03 1.92860697e+03 -1.27436660e+03 | 1.63755902e+03 1.92860697e+03 -1.27436660e+03 6 3.29735838e+02 -8.98519948e+02 9.40002847e+02 | 3.29735838e+02 -8.98519948e+02 9.40002847e+02 7 -5.99492437e+02 2.75415237e+02 7.16645640e+02 | -5.99492437e+02 2.75415237e+02 7.16645640e+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)) = 13354.242825512692 2^p V(r_1,...,r_N) = 13354.242825512669 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.25594500e+04 -9.65415615e+03 -4.61924287e+03 | -1.25594500e+04 -9.65415615e+03 -4.61924287e+03 1 1.93783870e+04 7.26902458e+03 -3.22976463e+03 | 1.93783870e+04 7.26902458e+03 -3.22976463e+03 2 1.65854025e+03 1.65679596e+03 4.31498825e+02 | 1.65854025e+03 1.65679596e+03 4.31498825e+02 3 -8.47747729e+03 7.28335608e+02 7.41750867e+03 | -8.47747729e+03 7.28335608e+02 7.41750867e+03 4 -1.25594500e+04 -9.65415615e+03 -4.61924287e+03 | -1.25594500e+04 -9.65415615e+03 -4.61924287e+03 5 1.93783870e+04 7.26902458e+03 -3.22976463e+03 | 1.93783870e+04 7.26902458e+03 -3.22976463e+03 6 1.65854025e+03 1.65679596e+03 4.31498825e+02 | 1.65854025e+03 1.65679596e+03 4.31498825e+02 7 -8.47747729e+03 7.28335608e+02 7.41750867e+03 | -8.47747729e+03 7.28335608e+02 7.41750867e+03 8 -1.25594500e+04 -9.65415615e+03 -4.61924287e+03 | -1.25594500e+04 -9.65415615e+03 -4.61924287e+03 9 1.93783870e+04 7.26902458e+03 -3.22976463e+03 | 1.93783870e+04 7.26902458e+03 -3.22976463e+03 10 1.65854025e+03 1.65679596e+03 4.31498825e+02 | 1.65854025e+03 1.65679596e+03 4.31498825e+02 11 -8.47747729e+03 7.28335608e+02 7.41750867e+03 | -8.47747729e+03 7.28335608e+02 7.41750867e+03 12 -1.25594500e+04 -9.65415615e+03 -4.61924287e+03 | -1.25594500e+04 -9.65415615e+03 -4.61924287e+03 13 1.93783870e+04 7.26902458e+03 -3.22976463e+03 | 1.93783870e+04 7.26902458e+03 -3.22976463e+03 14 1.65854025e+03 1.65679596e+03 4.31498825e+02 | 1.65854025e+03 1.65679596e+03 4.31498825e+02 15 -8.47747729e+03 7.28335608e+02 7.41750867e+03 | -8.47747729e+03 7.28335608e+02 7.41750867e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 656.8686354256035 2^p V(r_1,...,r_N) = 656.8686354256035 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.78141397e+02 -1.40568858e+03 -7.91200006e+02 | -9.78141397e+02 -1.40568858e+03 -7.91200006e+02 1 9.76330246e+02 9.38165378e+02 -4.57522169e+02 | 9.76330246e+02 9.38165378e+02 -4.57522169e+02 2 2.44872504e+02 -2.56721685e+02 3.41102468e+02 | 2.44872504e+02 -2.56721685e+02 3.41102468e+02 3 -2.43061353e+02 7.24244888e+02 9.07619707e+02 | -2.43061353e+02 7.24244888e+02 9.07619707e+02 4 -9.78141397e+02 -1.40568858e+03 -7.91200006e+02 | -9.78141397e+02 -1.40568858e+03 -7.91200006e+02 5 9.76330246e+02 9.38165378e+02 -4.57522169e+02 | 9.76330246e+02 9.38165378e+02 -4.57522169e+02 6 2.44872504e+02 -2.56721685e+02 3.41102468e+02 | 2.44872504e+02 -2.56721685e+02 3.41102468e+02 7 -2.43061353e+02 7.24244888e+02 9.07619707e+02 | -2.43061353e+02 7.24244888e+02 9.07619707e+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)) = 1783.631933420431 2^p V(r_1,...,r_N) = 1783.63193342043 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.55609589e+03 -2.39184295e+03 -1.57284819e+03 | -1.55609589e+03 -2.39184295e+03 -1.57284819e+03 1 2.33169088e+03 1.55231384e+03 -1.60978494e+03 | 2.33169088e+03 1.55231384e+03 -1.60978494e+03 2 1.28645266e+03 -1.19372211e+03 5.35386230e+02 | 1.28645266e+03 -1.19372211e+03 5.35386230e+02 3 -2.06204765e+03 2.03325122e+03 2.64724690e+03 | -2.06204765e+03 2.03325122e+03 2.64724690e+03 4 -1.55609589e+03 -2.39184295e+03 -1.57284819e+03 | -1.55609589e+03 -2.39184295e+03 -1.57284819e+03 5 2.33169088e+03 1.55231384e+03 -1.60978494e+03 | 2.33169088e+03 1.55231384e+03 -1.60978494e+03 6 1.28645266e+03 -1.19372211e+03 5.35386230e+02 | 1.28645266e+03 -1.19372211e+03 5.35386230e+02 7 -2.06204765e+03 2.03325122e+03 2.64724690e+03 | -2.06204765e+03 2.03325122e+03 2.64724690e+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)) = -0.3339444026827861 2^p V(r_1,...,r_N) = -0.33394440268278613 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.38698231e-02 -1.55335686e-02 3.30418545e-02 | 1.38698231e-02 -1.55335686e-02 3.30418545e-02 1 -2.65988719e-02 3.67288943e-02 7.93406421e-03 | -2.65988719e-02 3.67288943e-02 7.93406421e-03 2 1.62452675e-02 -6.08135518e-03 -5.10684625e-02 | 1.62452675e-02 -6.08135518e-03 -5.10684625e-02 3 -3.51621875e-03 -1.51139705e-02 1.00925437e-02 | -3.51621875e-03 -1.51139705e-02 1.00925437e-02 4 1.38698231e-02 -1.55335686e-02 3.30418545e-02 | 1.38698231e-02 -1.55335686e-02 3.30418545e-02 5 -2.65988719e-02 3.67288943e-02 7.93406421e-03 | -2.65988719e-02 3.67288943e-02 7.93406421e-03 6 1.62452675e-02 -6.08135518e-03 -5.10684625e-02 | 1.62452675e-02 -6.08135518e-03 -5.10684625e-02 7 -3.51621875e-03 -1.51139705e-02 1.00925437e-02 | -3.51621875e-03 -1.51139705e-02 1.00925437e-02 8 1.38698231e-02 -1.55335686e-02 3.30418545e-02 | 1.38698231e-02 -1.55335686e-02 3.30418545e-02 9 -2.65988719e-02 3.67288943e-02 7.93406421e-03 | -2.65988719e-02 3.67288943e-02 7.93406421e-03 10 1.62452675e-02 -6.08135518e-03 -5.10684625e-02 | 1.62452675e-02 -6.08135518e-03 -5.10684625e-02 11 -3.51621875e-03 -1.51139705e-02 1.00925437e-02 | -3.51621875e-03 -1.51139705e-02 1.00925437e-02 12 1.38698231e-02 -1.55335686e-02 3.30418545e-02 | 1.38698231e-02 -1.55335686e-02 3.30418545e-02 13 -2.65988719e-02 3.67288943e-02 7.93406421e-03 | -2.65988719e-02 3.67288943e-02 7.93406421e-03 14 1.62452675e-02 -6.08135518e-03 -5.10684625e-02 | 1.62452675e-02 -6.08135518e-03 -5.10684625e-02 15 -3.51621875e-03 -1.51139705e-02 1.00925437e-02 | -3.51621875e-03 -1.51139705e-02 1.00925437e-02 16 1.38698231e-02 -1.55335686e-02 3.30418545e-02 | 1.38698231e-02 -1.55335686e-02 3.30418545e-02 17 -2.65988719e-02 3.67288943e-02 7.93406421e-03 | -2.65988719e-02 3.67288943e-02 7.93406421e-03 18 1.62452675e-02 -6.08135518e-03 -5.10684625e-02 | 1.62452675e-02 -6.08135518e-03 -5.10684625e-02 19 -3.51621875e-03 -1.51139705e-02 1.00925437e-02 | -3.51621875e-03 -1.51139705e-02 1.00925437e-02 20 1.38698231e-02 -1.55335686e-02 3.30418545e-02 | 1.38698231e-02 -1.55335686e-02 3.30418545e-02 21 -2.65988719e-02 3.67288943e-02 7.93406421e-03 | -2.65988719e-02 3.67288943e-02 7.93406421e-03 22 1.62452675e-02 -6.08135518e-03 -5.10684625e-02 | 1.62452675e-02 -6.08135518e-03 -5.10684625e-02 23 -3.51621875e-03 -1.51139705e-02 1.00925437e-02 | -3.51621875e-03 -1.51139705e-02 1.00925437e-02 24 1.38698231e-02 -1.55335686e-02 3.30418545e-02 | 1.38698231e-02 -1.55335686e-02 3.30418545e-02 25 -2.65988719e-02 3.67288943e-02 7.93406421e-03 | -2.65988719e-02 3.67288943e-02 7.93406421e-03 26 1.62452675e-02 -6.08135518e-03 -5.10684625e-02 | 1.62452675e-02 -6.08135518e-03 -5.10684625e-02 27 -3.51621875e-03 -1.51139705e-02 1.00925437e-02 | -3.51621875e-03 -1.51139705e-02 1.00925437e-02 28 1.38698231e-02 -1.55335686e-02 3.30418545e-02 | 1.38698231e-02 -1.55335686e-02 3.30418545e-02 29 -2.65988719e-02 3.67288943e-02 7.93406421e-03 | -2.65988719e-02 3.67288943e-02 7.93406421e-03 30 1.62452675e-02 -6.08135518e-03 -5.10684625e-02 | 1.62452675e-02 -6.08135518e-03 -5.10684625e-02 31 -3.51621875e-03 -1.51139705e-02 1.00925437e-02 | -3.51621875e-03 -1.51139705e-02 1.00925437e-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)) = -0.16087429931022568 2^p V(r_1,...,r_N) = -0.16087429931022573 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.03412334e-03 3.14628640e-03 6.02110040e-02 | 5.03412334e-03 3.14628640e-03 6.02110040e-02 1 -2.06999666e-02 2.66896918e-02 3.67361789e-02 | -2.06999666e-02 2.66896918e-02 3.67361789e-02 2 5.17834995e-02 -2.16878958e-02 -6.59293114e-02 | 5.17834995e-02 -2.16878958e-02 -6.59293114e-02 3 -3.61176562e-02 -8.14808241e-03 -3.10178715e-02 | -3.61176562e-02 -8.14808241e-03 -3.10178715e-02 4 5.03412334e-03 3.14628640e-03 6.02110040e-02 | 5.03412334e-03 3.14628640e-03 6.02110040e-02 5 -2.06999666e-02 2.66896918e-02 3.67361789e-02 | -2.06999666e-02 2.66896918e-02 3.67361789e-02 6 5.17834995e-02 -2.16878958e-02 -6.59293114e-02 | 5.17834995e-02 -2.16878958e-02 -6.59293114e-02 7 -3.61176562e-02 -8.14808241e-03 -3.10178715e-02 | -3.61176562e-02 -8.14808241e-03 -3.10178715e-02 8 5.03412334e-03 3.14628640e-03 6.02110040e-02 | 5.03412334e-03 3.14628640e-03 6.02110040e-02 9 -2.06999666e-02 2.66896918e-02 3.67361789e-02 | -2.06999666e-02 2.66896918e-02 3.67361789e-02 10 5.17834995e-02 -2.16878958e-02 -6.59293114e-02 | 5.17834995e-02 -2.16878958e-02 -6.59293114e-02 11 -3.61176562e-02 -8.14808241e-03 -3.10178715e-02 | -3.61176562e-02 -8.14808241e-03 -3.10178715e-02 12 5.03412334e-03 3.14628640e-03 6.02110040e-02 | 5.03412334e-03 3.14628640e-03 6.02110040e-02 13 -2.06999666e-02 2.66896918e-02 3.67361789e-02 | -2.06999666e-02 2.66896918e-02 3.67361789e-02 14 5.17834995e-02 -2.16878958e-02 -6.59293114e-02 | 5.17834995e-02 -2.16878958e-02 -6.59293114e-02 15 -3.61176562e-02 -8.14808241e-03 -3.10178715e-02 | -3.61176562e-02 -8.14808241e-03 -3.10178715e-02 ------------------------------------------------------------------------------------------------------------------------ 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)) = -0.26021425209915344 2^p V(r_1,...,r_N) = -0.2602142520991534 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.33919945e-02 5.55428149e-02 -3.44738290e-02 | 4.33919945e-02 5.55428149e-02 -3.44738290e-02 1 -8.24301078e-02 -6.16488864e-02 3.15852568e-02 | -8.24301078e-02 -6.16488864e-02 3.15852568e-02 2 -6.16067527e-02 7.13672687e-02 4.42185145e-02 | -6.16067527e-02 7.13672687e-02 4.42185145e-02 3 1.00644866e-01 -6.52611971e-02 -4.13299423e-02 | 1.00644866e-01 -6.52611971e-02 -4.13299423e-02 4 4.33919945e-02 5.55428149e-02 -3.44738290e-02 | 4.33919945e-02 5.55428149e-02 -3.44738290e-02 5 -8.24301078e-02 -6.16488864e-02 3.15852568e-02 | -8.24301078e-02 -6.16488864e-02 3.15852568e-02 6 -6.16067527e-02 7.13672687e-02 4.42185145e-02 | -6.16067527e-02 7.13672687e-02 4.42185145e-02 7 1.00644866e-01 -6.52611971e-02 -4.13299423e-02 | 1.00644866e-01 -6.52611971e-02 -4.13299423e-02 8 4.33919945e-02 5.55428149e-02 -3.44738290e-02 | 4.33919945e-02 5.55428149e-02 -3.44738290e-02 9 -8.24301078e-02 -6.16488864e-02 3.15852568e-02 | -8.24301078e-02 -6.16488864e-02 3.15852568e-02 10 -6.16067527e-02 7.13672687e-02 4.42185145e-02 | -6.16067527e-02 7.13672687e-02 4.42185145e-02 11 1.00644866e-01 -6.52611971e-02 -4.13299423e-02 | 1.00644866e-01 -6.52611971e-02 -4.13299423e-02 12 4.33919945e-02 5.55428149e-02 -3.44738290e-02 | 4.33919945e-02 5.55428149e-02 -3.44738290e-02 13 -8.24301078e-02 -6.16488864e-02 3.15852568e-02 | -8.24301078e-02 -6.16488864e-02 3.15852568e-02 14 -6.16067527e-02 7.13672687e-02 4.42185145e-02 | -6.16067527e-02 7.13672687e-02 4.42185145e-02 15 1.00644866e-01 -6.52611971e-02 -4.13299423e-02 | 1.00644866e-01 -6.52611971e-02 -4.13299423e-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)) = -0.05135286279918784 2^p V(r_1,...,r_N) = -0.051352862799187854 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.28801118e-02 3.91539558e-02 3.37729808e-02 | 1.28801118e-02 3.91539558e-02 3.37729808e-02 1 2.64840312e-02 -3.13906702e-02 5.98182550e-02 | 2.64840312e-02 -3.13906702e-02 5.98182550e-02 2 -1.35666286e-02 2.99759873e-02 -3.43547807e-02 | -1.35666286e-02 2.99759873e-02 -3.43547807e-02 3 -2.57975144e-02 -3.77392728e-02 -5.92364552e-02 | -2.57975144e-02 -3.77392728e-02 -5.92364552e-02 4 1.28801118e-02 3.91539558e-02 3.37729808e-02 | 1.28801118e-02 3.91539558e-02 3.37729808e-02 5 2.64840312e-02 -3.13906702e-02 5.98182550e-02 | 2.64840312e-02 -3.13906702e-02 5.98182550e-02 6 -1.35666286e-02 2.99759873e-02 -3.43547807e-02 | -1.35666286e-02 2.99759873e-02 -3.43547807e-02 7 -2.57975144e-02 -3.77392728e-02 -5.92364552e-02 | -2.57975144e-02 -3.77392728e-02 -5.92364552e-02 ------------------------------------------------------------------------------------------------------------------------ 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)) = -0.5266903522240068 2^p V(r_1,...,r_N) = -0.5266903522240072 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.09373266e-01 1.03708364e-01 -1.13712739e-01 | 1.09373266e-01 1.03708364e-01 -1.13712739e-01 1 -1.22163236e-01 -1.68887719e-01 -1.64545241e-01 | -1.22163236e-01 -1.68887719e-01 -1.64545241e-01 2 -8.09699268e-02 1.79345021e-01 1.65350762e-01 | -8.09699268e-02 1.79345021e-01 1.65350762e-01 3 9.37598968e-02 -1.14165666e-01 1.12907217e-01 | 9.37598968e-02 -1.14165666e-01 1.12907217e-01 4 1.09373266e-01 1.03708364e-01 -1.13712739e-01 | 1.09373266e-01 1.03708364e-01 -1.13712739e-01 5 -1.22163236e-01 -1.68887719e-01 -1.64545241e-01 | -1.22163236e-01 -1.68887719e-01 -1.64545241e-01 6 -8.09699268e-02 1.79345021e-01 1.65350762e-01 | -8.09699268e-02 1.79345021e-01 1.65350762e-01 7 9.37598968e-02 -1.14165666e-01 1.12907217e-01 | 9.37598968e-02 -1.14165666e-01 1.12907217e-01 8 1.09373266e-01 1.03708364e-01 -1.13712739e-01 | 1.09373266e-01 1.03708364e-01 -1.13712739e-01 9 -1.22163236e-01 -1.68887719e-01 -1.64545241e-01 | -1.22163236e-01 -1.68887719e-01 -1.64545241e-01 10 -8.09699268e-02 1.79345021e-01 1.65350762e-01 | -8.09699268e-02 1.79345021e-01 1.65350762e-01 11 9.37598968e-02 -1.14165666e-01 1.12907217e-01 | 9.37598968e-02 -1.14165666e-01 1.12907217e-01 12 1.09373266e-01 1.03708364e-01 -1.13712739e-01 | 1.09373266e-01 1.03708364e-01 -1.13712739e-01 13 -1.22163236e-01 -1.68887719e-01 -1.64545241e-01 | -1.22163236e-01 -1.68887719e-01 -1.64545241e-01 14 -8.09699268e-02 1.79345021e-01 1.65350762e-01 | -8.09699268e-02 1.79345021e-01 1.65350762e-01 15 9.37598968e-02 -1.14165666e-01 1.12907217e-01 | 9.37598968e-02 -1.14165666e-01 1.12907217e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -0.025569324026764734 2^p V(r_1,...,r_N) = -0.025569324026764744 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.95520843e-02 1.57081066e-02 2.20176141e-02 | 3.95520843e-02 1.57081066e-02 2.20176141e-02 1 -2.89754957e-02 3.66624113e-03 1.61114378e-02 | -2.89754957e-02 3.66624113e-03 1.61114378e-02 2 -2.61866536e-02 -2.08889324e-02 -2.40756405e-02 | -2.61866536e-02 -2.08889324e-02 -2.40756405e-02 3 1.56100650e-02 1.51458465e-03 -1.40534113e-02 | 1.56100650e-02 1.51458465e-03 -1.40534113e-02 4 3.95520843e-02 1.57081066e-02 2.20176141e-02 | 3.95520843e-02 1.57081066e-02 2.20176141e-02 5 -2.89754957e-02 3.66624113e-03 1.61114378e-02 | -2.89754957e-02 3.66624113e-03 1.61114378e-02 6 -2.61866536e-02 -2.08889324e-02 -2.40756405e-02 | -2.61866536e-02 -2.08889324e-02 -2.40756405e-02 7 1.56100650e-02 1.51458465e-03 -1.40534113e-02 | 1.56100650e-02 1.51458465e-03 -1.40534113e-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)) = -0.2038038013766983 2^p V(r_1,...,r_N) = -0.20380380137669843 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.14369679e-01 6.03085964e-02 8.64134061e-02 | 1.14369679e-01 6.03085964e-02 8.64134061e-02 1 -1.01868548e-01 -1.17544643e-01 1.22034494e-01 | -1.01868548e-01 -1.17544643e-01 1.22034494e-01 2 -9.76420216e-02 1.58908676e-01 -1.52650375e-01 | -9.76420216e-02 1.58908676e-01 -1.52650375e-01 3 8.51408907e-02 -1.01672629e-01 -5.57975251e-02 | 8.51408907e-02 -1.01672629e-01 -5.57975251e-02 4 1.14369679e-01 6.03085964e-02 8.64134061e-02 | 1.14369679e-01 6.03085964e-02 8.64134061e-02 5 -1.01868548e-01 -1.17544643e-01 1.22034494e-01 | -1.01868548e-01 -1.17544643e-01 1.22034494e-01 6 -9.76420216e-02 1.58908676e-01 -1.52650375e-01 | -9.76420216e-02 1.58908676e-01 -1.52650375e-01 7 8.51408907e-02 -1.01672629e-01 -5.57975251e-02 | 8.51408907e-02 -1.01672629e-01 -5.57975251e-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)) = 86.13764700240883 2^p V(r_1,...,r_N) = 86.13764700240718 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.18393023e+00 -3.69383166e+00 -2.76837595e+01 | 4.18393023e+00 -3.69383166e+00 -2.76837595e+01 1 2.92127018e+02 -1.39487268e+02 -2.10247706e+02 | 2.92127018e+02 -1.39487268e+02 -2.10247706e+02 2 -2.91532557e+02 1.37626797e+02 2.36761692e+02 | -2.91532557e+02 1.37626797e+02 2.36761692e+02 3 -4.77839135e+00 5.55430215e+00 1.16977332e+00 | -4.77839135e+00 5.55430215e+00 1.16977332e+00 4 4.18393023e+00 -3.69383166e+00 -2.76837595e+01 | 4.18393023e+00 -3.69383166e+00 -2.76837595e+01 5 2.92127018e+02 -1.39487268e+02 -2.10247706e+02 | 2.92127018e+02 -1.39487268e+02 -2.10247706e+02 6 -2.91532557e+02 1.37626797e+02 2.36761692e+02 | -2.91532557e+02 1.37626797e+02 2.36761692e+02 7 -4.77839135e+00 5.55430215e+00 1.16977332e+00 | -4.77839135e+00 5.55430215e+00 1.16977332e+00 8 4.18393023e+00 -3.69383166e+00 -2.76837595e+01 | 4.18393023e+00 -3.69383166e+00 -2.76837595e+01 9 2.92127018e+02 -1.39487268e+02 -2.10247706e+02 | 2.92127018e+02 -1.39487268e+02 -2.10247706e+02 10 -2.91532557e+02 1.37626797e+02 2.36761692e+02 | -2.91532557e+02 1.37626797e+02 2.36761692e+02 11 -4.77839135e+00 5.55430215e+00 1.16977332e+00 | -4.77839135e+00 5.55430215e+00 1.16977332e+00 12 4.18393023e+00 -3.69383166e+00 -2.76837595e+01 | 4.18393023e+00 -3.69383166e+00 -2.76837595e+01 13 2.92127018e+02 -1.39487268e+02 -2.10247706e+02 | 2.92127018e+02 -1.39487268e+02 -2.10247706e+02 14 -2.91532557e+02 1.37626797e+02 2.36761692e+02 | -2.91532557e+02 1.37626797e+02 2.36761692e+02 15 -4.77839135e+00 5.55430215e+00 1.16977332e+00 | -4.77839135e+00 5.55430215e+00 1.16977332e+00 16 4.18393023e+00 -3.69383166e+00 -2.76837595e+01 | 4.18393023e+00 -3.69383166e+00 -2.76837595e+01 17 2.92127018e+02 -1.39487268e+02 -2.10247706e+02 | 2.92127018e+02 -1.39487268e+02 -2.10247706e+02 18 -2.91532557e+02 1.37626797e+02 2.36761692e+02 | -2.91532557e+02 1.37626797e+02 2.36761692e+02 19 -4.77839135e+00 5.55430215e+00 1.16977332e+00 | -4.77839135e+00 5.55430215e+00 1.16977332e+00 20 4.18393023e+00 -3.69383166e+00 -2.76837595e+01 | 4.18393023e+00 -3.69383166e+00 -2.76837595e+01 21 2.92127018e+02 -1.39487268e+02 -2.10247706e+02 | 2.92127018e+02 -1.39487268e+02 -2.10247706e+02 22 -2.91532557e+02 1.37626797e+02 2.36761692e+02 | -2.91532557e+02 1.37626797e+02 2.36761692e+02 23 -4.77839135e+00 5.55430215e+00 1.16977332e+00 | -4.77839135e+00 5.55430215e+00 1.16977332e+00 24 4.18393023e+00 -3.69383166e+00 -2.76837595e+01 | 4.18393023e+00 -3.69383166e+00 -2.76837595e+01 25 2.92127018e+02 -1.39487268e+02 -2.10247706e+02 | 2.92127018e+02 -1.39487268e+02 -2.10247706e+02 26 -2.91532557e+02 1.37626797e+02 2.36761692e+02 | -2.91532557e+02 1.37626797e+02 2.36761692e+02 27 -4.77839135e+00 5.55430215e+00 1.16977332e+00 | -4.77839135e+00 5.55430215e+00 1.16977332e+00 28 4.18393023e+00 -3.69383166e+00 -2.76837595e+01 | 4.18393023e+00 -3.69383166e+00 -2.76837595e+01 29 2.92127018e+02 -1.39487268e+02 -2.10247706e+02 | 2.92127018e+02 -1.39487268e+02 -2.10247706e+02 30 -2.91532557e+02 1.37626797e+02 2.36761692e+02 | -2.91532557e+02 1.37626797e+02 2.36761692e+02 31 -4.77839135e+00 5.55430215e+00 1.16977332e+00 | -4.77839135e+00 5.55430215e+00 1.16977332e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 19.231491729152832 2^p V(r_1,...,r_N) = 19.231491729152847 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.67798030e+01 -5.07289006e+01 -8.28560740e+01 | 7.67798030e+01 -5.07289006e+01 -8.28560740e+01 1 -3.60880377e+01 1.96739813e+01 -3.03429690e+01 | -3.60880377e+01 1.96739813e+01 -3.03429690e+01 2 -2.20252944e+01 3.90633817e+00 -4.00689992e+00 | -2.20252944e+01 3.90633817e+00 -4.00689992e+00 3 -1.86664708e+01 2.71485811e+01 1.17205943e+02 | -1.86664708e+01 2.71485811e+01 1.17205943e+02 4 7.67798030e+01 -5.07289006e+01 -8.28560740e+01 | 7.67798030e+01 -5.07289006e+01 -8.28560740e+01 5 -3.60880377e+01 1.96739813e+01 -3.03429690e+01 | -3.60880377e+01 1.96739813e+01 -3.03429690e+01 6 -2.20252944e+01 3.90633817e+00 -4.00689992e+00 | -2.20252944e+01 3.90633817e+00 -4.00689992e+00 7 -1.86664708e+01 2.71485811e+01 1.17205943e+02 | -1.86664708e+01 2.71485811e+01 1.17205943e+02 8 7.67798030e+01 -5.07289006e+01 -8.28560740e+01 | 7.67798030e+01 -5.07289006e+01 -8.28560740e+01 9 -3.60880377e+01 1.96739813e+01 -3.03429690e+01 | -3.60880377e+01 1.96739813e+01 -3.03429690e+01 10 -2.20252944e+01 3.90633817e+00 -4.00689992e+00 | -2.20252944e+01 3.90633817e+00 -4.00689992e+00 11 -1.86664708e+01 2.71485811e+01 1.17205943e+02 | -1.86664708e+01 2.71485811e+01 1.17205943e+02 12 7.67798030e+01 -5.07289006e+01 -8.28560740e+01 | 7.67798030e+01 -5.07289006e+01 -8.28560740e+01 13 -3.60880377e+01 1.96739813e+01 -3.03429690e+01 | -3.60880377e+01 1.96739813e+01 -3.03429690e+01 14 -2.20252944e+01 3.90633817e+00 -4.00689992e+00 | -2.20252944e+01 3.90633817e+00 -4.00689992e+00 15 -1.86664708e+01 2.71485811e+01 1.17205943e+02 | -1.86664708e+01 2.71485811e+01 1.17205943e+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)) = 23.935148049535478 2^p V(r_1,...,r_N) = 23.935148049535577 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.46357122e+01 -1.18145253e+02 -2.51912411e+01 | -4.46357122e+01 -1.18145253e+02 -2.51912411e+01 1 4.63600583e+00 4.09707085e+01 -6.48911137e+01 | 4.63600583e+00 4.09707085e+01 -6.48911137e+01 2 2.67577641e+01 -5.20687388e+01 3.98412702e+01 | 2.67577641e+01 -5.20687388e+01 3.98412702e+01 3 1.32419423e+01 1.29243284e+02 5.02410846e+01 | 1.32419423e+01 1.29243284e+02 5.02410846e+01 4 -4.46357122e+01 -1.18145253e+02 -2.51912411e+01 | -4.46357122e+01 -1.18145253e+02 -2.51912411e+01 5 4.63600583e+00 4.09707085e+01 -6.48911137e+01 | 4.63600583e+00 4.09707085e+01 -6.48911137e+01 6 2.67577641e+01 -5.20687388e+01 3.98412702e+01 | 2.67577641e+01 -5.20687388e+01 3.98412702e+01 7 1.32419423e+01 1.29243284e+02 5.02410846e+01 | 1.32419423e+01 1.29243284e+02 5.02410846e+01 8 -4.46357122e+01 -1.18145253e+02 -2.51912411e+01 | -4.46357122e+01 -1.18145253e+02 -2.51912411e+01 9 4.63600583e+00 4.09707085e+01 -6.48911137e+01 | 4.63600583e+00 4.09707085e+01 -6.48911137e+01 10 2.67577641e+01 -5.20687388e+01 3.98412702e+01 | 2.67577641e+01 -5.20687388e+01 3.98412702e+01 11 1.32419423e+01 1.29243284e+02 5.02410846e+01 | 1.32419423e+01 1.29243284e+02 5.02410846e+01 12 -4.46357122e+01 -1.18145253e+02 -2.51912411e+01 | -4.46357122e+01 -1.18145253e+02 -2.51912411e+01 13 4.63600583e+00 4.09707085e+01 -6.48911137e+01 | 4.63600583e+00 4.09707085e+01 -6.48911137e+01 14 2.67577641e+01 -5.20687388e+01 3.98412702e+01 | 2.67577641e+01 -5.20687388e+01 3.98412702e+01 15 1.32419423e+01 1.29243284e+02 5.02410846e+01 | 1.32419423e+01 1.29243284e+02 5.02410846e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 0.8614893801963107 2^p V(r_1,...,r_N) = 0.8614893801963116 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.45656225e+00 -8.07601960e+00 -5.86647659e-01 | 2.45656225e+00 -8.07601960e+00 -5.86647659e-01 1 -1.57009719e+00 3.55823138e+00 -5.60618909e+00 | -1.57009719e+00 3.55823138e+00 -5.60618909e+00 2 -3.99601681e-01 -2.34716602e-01 4.40646042e-01 | -3.99601681e-01 -2.34716602e-01 4.40646042e-01 3 -4.86863387e-01 4.75250483e+00 5.75219071e+00 | -4.86863387e-01 4.75250483e+00 5.75219071e+00 4 2.45656225e+00 -8.07601960e+00 -5.86647659e-01 | 2.45656225e+00 -8.07601960e+00 -5.86647659e-01 5 -1.57009719e+00 3.55823138e+00 -5.60618909e+00 | -1.57009719e+00 3.55823138e+00 -5.60618909e+00 6 -3.99601681e-01 -2.34716602e-01 4.40646042e-01 | -3.99601681e-01 -2.34716602e-01 4.40646042e-01 7 -4.86863387e-01 4.75250483e+00 5.75219071e+00 | -4.86863387e-01 4.75250483e+00 5.75219071e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1539.1875894742657 2^p V(r_1,...,r_N) = 1539.1875894742705 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.11143937e+03 -8.19966352e+03 -1.18911452e+04 | 4.11143937e+03 -8.19966352e+03 -1.18911452e+04 1 2.97958664e+03 -5.40181081e+03 4.23250423e+03 | 2.97958664e+03 -5.40181081e+03 4.23250423e+03 2 -7.00316825e+03 1.38376327e+04 7.72666782e+03 | -7.00316825e+03 1.38376327e+04 7.72666782e+03 3 -8.78577649e+01 -2.36158381e+02 -6.80268369e+01 | -8.78577649e+01 -2.36158381e+02 -6.80268369e+01 4 4.11143937e+03 -8.19966352e+03 -1.18911452e+04 | 4.11143937e+03 -8.19966352e+03 -1.18911452e+04 5 2.97958664e+03 -5.40181081e+03 4.23250423e+03 | 2.97958664e+03 -5.40181081e+03 4.23250423e+03 6 -7.00316825e+03 1.38376327e+04 7.72666782e+03 | -7.00316825e+03 1.38376327e+04 7.72666782e+03 7 -8.78577649e+01 -2.36158381e+02 -6.80268369e+01 | -8.78577649e+01 -2.36158381e+02 -6.80268369e+01 8 4.11143937e+03 -8.19966352e+03 -1.18911452e+04 | 4.11143937e+03 -8.19966352e+03 -1.18911452e+04 9 2.97958664e+03 -5.40181081e+03 4.23250423e+03 | 2.97958664e+03 -5.40181081e+03 4.23250423e+03 10 -7.00316825e+03 1.38376327e+04 7.72666782e+03 | -7.00316825e+03 1.38376327e+04 7.72666782e+03 11 -8.78577649e+01 -2.36158381e+02 -6.80268369e+01 | -8.78577649e+01 -2.36158381e+02 -6.80268369e+01 12 4.11143937e+03 -8.19966352e+03 -1.18911452e+04 | 4.11143937e+03 -8.19966352e+03 -1.18911452e+04 13 2.97958664e+03 -5.40181081e+03 4.23250423e+03 | 2.97958664e+03 -5.40181081e+03 4.23250423e+03 14 -7.00316825e+03 1.38376327e+04 7.72666782e+03 | -7.00316825e+03 1.38376327e+04 7.72666782e+03 15 -8.78577649e+01 -2.36158381e+02 -6.80268369e+01 | -8.78577649e+01 -2.36158381e+02 -6.80268369e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 54.75384238214277 2^p V(r_1,...,r_N) = 54.75384238214279 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.18761953e+02 -9.38894373e+02 7.15569933e+02 | -4.18761953e+02 -9.38894373e+02 7.15569933e+02 1 4.08626136e+02 9.72583208e+02 -7.63519691e+02 | 4.08626136e+02 9.72583208e+02 -7.63519691e+02 2 6.27539495e+00 2.94487610e+00 3.52845159e+00 | 6.27539495e+00 2.94487610e+00 3.52845159e+00 3 3.86042240e+00 -3.66337115e+01 4.44213061e+01 | 3.86042240e+00 -3.66337115e+01 4.44213061e+01 4 -4.18761953e+02 -9.38894373e+02 7.15569933e+02 | -4.18761953e+02 -9.38894373e+02 7.15569933e+02 5 4.08626136e+02 9.72583208e+02 -7.63519691e+02 | 4.08626136e+02 9.72583208e+02 -7.63519691e+02 6 6.27539495e+00 2.94487610e+00 3.52845159e+00 | 6.27539495e+00 2.94487610e+00 3.52845159e+00 7 3.86042240e+00 -3.66337115e+01 4.44213061e+01 | 3.86042240e+00 -3.66337115e+01 4.44213061e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2.4556233341108324 2^p V(r_1,...,r_N) = 2.455623334110835 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.15921603e+00 -3.07160801e+01 -6.44145927e+00 | -4.15921603e+00 -3.07160801e+01 -6.44145927e+00 1 -7.84177880e+00 6.53992177e+00 -1.15498756e+01 | -7.84177880e+00 6.53992177e+00 -1.15498756e+01 2 8.37010121e+00 -6.50072063e+00 1.13274016e+01 | 8.37010121e+00 -6.50072063e+00 1.13274016e+01 3 3.63089363e+00 3.06768790e+01 6.66393321e+00 | 3.63089363e+00 3.06768790e+01 6.66393321e+00 4 -4.15921603e+00 -3.07160801e+01 -6.44145927e+00 | -4.15921603e+00 -3.07160801e+01 -6.44145927e+00 5 -7.84177880e+00 6.53992177e+00 -1.15498756e+01 | -7.84177880e+00 6.53992177e+00 -1.15498756e+01 6 8.37010121e+00 -6.50072063e+00 1.13274016e+01 | 8.37010121e+00 -6.50072063e+00 1.13274016e+01 7 3.63089363e+00 3.06768790e+01 6.66393321e+00 | 3.63089363e+00 3.06768790e+01 6.66393321e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 587422.9785956478 2^p V(r_1,...,r_N) = 587422.9785956684 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.15517383e+04 -1.29025064e+05 -1.57202014e+05 | -7.15517383e+04 -1.29025064e+05 -1.57202014e+05 1 3.91758689e+04 3.77744486e+04 -2.28756557e+04 | 3.91758689e+04 3.77744486e+04 -2.28756557e+04 2 1.16424171e+05 -8.40264280e+04 5.98210565e+04 | 1.16424171e+05 -8.40264280e+04 5.98210565e+04 3 -8.40483016e+04 1.75277043e+05 1.20256613e+05 | -8.40483016e+04 1.75277043e+05 1.20256613e+05 4 -7.15517383e+04 -1.29025064e+05 -1.57202014e+05 | -7.15517383e+04 -1.29025064e+05 -1.57202014e+05 5 3.91758689e+04 3.77744486e+04 -2.28756557e+04 | 3.91758689e+04 3.77744486e+04 -2.28756557e+04 6 1.16424171e+05 -8.40264280e+04 5.98210565e+04 | 1.16424171e+05 -8.40264280e+04 5.98210565e+04 7 -8.40483016e+04 1.75277043e+05 1.20256613e+05 | -8.40483016e+04 1.75277043e+05 1.20256613e+05 8 -7.15517383e+04 -1.29025064e+05 -1.57202014e+05 | -7.15517383e+04 -1.29025064e+05 -1.57202014e+05 9 3.91758689e+04 3.77744486e+04 -2.28756557e+04 | 3.91758689e+04 3.77744486e+04 -2.28756557e+04 10 1.16424171e+05 -8.40264280e+04 5.98210565e+04 | 1.16424171e+05 -8.40264280e+04 5.98210565e+04 11 -8.40483016e+04 1.75277043e+05 1.20256613e+05 | -8.40483016e+04 1.75277043e+05 1.20256613e+05 12 -7.15517383e+04 -1.29025064e+05 -1.57202014e+05 | -7.15517383e+04 -1.29025064e+05 -1.57202014e+05 13 3.91758689e+04 3.77744486e+04 -2.28756557e+04 | 3.91758689e+04 3.77744486e+04 -2.28756557e+04 14 1.16424171e+05 -8.40264280e+04 5.98210565e+04 | 1.16424171e+05 -8.40264280e+04 5.98210565e+04 15 -8.40483016e+04 1.75277043e+05 1.20256613e+05 | -8.40483016e+04 1.75277043e+05 1.20256613e+05 16 -7.15517383e+04 -1.29025064e+05 -1.57202014e+05 | -7.15517383e+04 -1.29025064e+05 -1.57202014e+05 17 3.91758689e+04 3.77744486e+04 -2.28756557e+04 | 3.91758689e+04 3.77744486e+04 -2.28756557e+04 18 1.16424171e+05 -8.40264280e+04 5.98210565e+04 | 1.16424171e+05 -8.40264280e+04 5.98210565e+04 19 -8.40483016e+04 1.75277043e+05 1.20256613e+05 | -8.40483016e+04 1.75277043e+05 1.20256613e+05 20 -7.15517383e+04 -1.29025064e+05 -1.57202014e+05 | -7.15517383e+04 -1.29025064e+05 -1.57202014e+05 21 3.91758689e+04 3.77744486e+04 -2.28756557e+04 | 3.91758689e+04 3.77744486e+04 -2.28756557e+04 22 1.16424171e+05 -8.40264280e+04 5.98210565e+04 | 1.16424171e+05 -8.40264280e+04 5.98210565e+04 23 -8.40483016e+04 1.75277043e+05 1.20256613e+05 | -8.40483016e+04 1.75277043e+05 1.20256613e+05 24 -7.15517383e+04 -1.29025064e+05 -1.57202014e+05 | -7.15517383e+04 -1.29025064e+05 -1.57202014e+05 25 3.91758689e+04 3.77744486e+04 -2.28756557e+04 | 3.91758689e+04 3.77744486e+04 -2.28756557e+04 26 1.16424171e+05 -8.40264280e+04 5.98210565e+04 | 1.16424171e+05 -8.40264280e+04 5.98210565e+04 27 -8.40483016e+04 1.75277043e+05 1.20256613e+05 | -8.40483016e+04 1.75277043e+05 1.20256613e+05 28 -7.15517383e+04 -1.29025064e+05 -1.57202014e+05 | -7.15517383e+04 -1.29025064e+05 -1.57202014e+05 29 3.91758689e+04 3.77744486e+04 -2.28756557e+04 | 3.91758689e+04 3.77744486e+04 -2.28756557e+04 30 1.16424171e+05 -8.40264280e+04 5.98210565e+04 | 1.16424171e+05 -8.40264280e+04 5.98210565e+04 31 -8.40483016e+04 1.75277043e+05 1.20256613e+05 | -8.40483016e+04 1.75277043e+05 1.20256613e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 101601.73330799333 2^p V(r_1,...,r_N) = 101601.73330799188 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.09563441e+04 -7.36455561e+03 -2.49052065e+04 | -1.09563441e+04 -7.36455561e+03 -2.49052065e+04 1 1.84920944e+04 1.04473547e+04 -2.60245730e+04 | 1.84920944e+04 1.04473547e+04 -2.60245730e+04 2 5.35657965e+03 2.19833927e+04 2.06852662e+04 | 5.35657965e+03 2.19833927e+04 2.06852662e+04 3 -1.28923300e+04 -2.50661918e+04 3.02445133e+04 | -1.28923300e+04 -2.50661918e+04 3.02445133e+04 4 -1.09563441e+04 -7.36455561e+03 -2.49052065e+04 | -1.09563441e+04 -7.36455561e+03 -2.49052065e+04 5 1.84920944e+04 1.04473547e+04 -2.60245730e+04 | 1.84920944e+04 1.04473547e+04 -2.60245730e+04 6 5.35657965e+03 2.19833927e+04 2.06852662e+04 | 5.35657965e+03 2.19833927e+04 2.06852662e+04 7 -1.28923300e+04 -2.50661918e+04 3.02445133e+04 | -1.28923300e+04 -2.50661918e+04 3.02445133e+04 8 -1.09563441e+04 -7.36455561e+03 -2.49052065e+04 | -1.09563441e+04 -7.36455561e+03 -2.49052065e+04 9 1.84920944e+04 1.04473547e+04 -2.60245730e+04 | 1.84920944e+04 1.04473547e+04 -2.60245730e+04 10 5.35657965e+03 2.19833927e+04 2.06852662e+04 | 5.35657965e+03 2.19833927e+04 2.06852662e+04 11 -1.28923300e+04 -2.50661918e+04 3.02445133e+04 | -1.28923300e+04 -2.50661918e+04 3.02445133e+04 12 -1.09563441e+04 -7.36455561e+03 -2.49052065e+04 | -1.09563441e+04 -7.36455561e+03 -2.49052065e+04 13 1.84920944e+04 1.04473547e+04 -2.60245730e+04 | 1.84920944e+04 1.04473547e+04 -2.60245730e+04 14 5.35657965e+03 2.19833927e+04 2.06852662e+04 | 5.35657965e+03 2.19833927e+04 2.06852662e+04 15 -1.28923300e+04 -2.50661918e+04 3.02445133e+04 | -1.28923300e+04 -2.50661918e+04 3.02445133e+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)) = 635767.1840086096 2^p V(r_1,...,r_N) = 635767.1840086118 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.87137320e+05 -4.00493885e+05 -2.55989317e+05 | 2.87137320e+05 -4.00493885e+05 -2.55989317e+05 1 -2.54327691e+05 3.23533913e+05 -1.42298676e+05 | -2.54327691e+05 3.23533913e+05 -1.42298676e+05 2 -2.59283380e+05 -1.80913813e+05 1.47769941e+05 | -2.59283380e+05 -1.80913813e+05 1.47769941e+05 3 2.26473752e+05 2.57873785e+05 2.50518052e+05 | 2.26473752e+05 2.57873785e+05 2.50518052e+05 4 2.87137320e+05 -4.00493885e+05 -2.55989317e+05 | 2.87137320e+05 -4.00493885e+05 -2.55989317e+05 5 -2.54327691e+05 3.23533913e+05 -1.42298676e+05 | -2.54327691e+05 3.23533913e+05 -1.42298676e+05 6 -2.59283380e+05 -1.80913813e+05 1.47769941e+05 | -2.59283380e+05 -1.80913813e+05 1.47769941e+05 7 2.26473752e+05 2.57873785e+05 2.50518052e+05 | 2.26473752e+05 2.57873785e+05 2.50518052e+05 8 2.87137320e+05 -4.00493885e+05 -2.55989317e+05 | 2.87137320e+05 -4.00493885e+05 -2.55989317e+05 9 -2.54327691e+05 3.23533913e+05 -1.42298676e+05 | -2.54327691e+05 3.23533913e+05 -1.42298676e+05 10 -2.59283380e+05 -1.80913813e+05 1.47769941e+05 | -2.59283380e+05 -1.80913813e+05 1.47769941e+05 11 2.26473752e+05 2.57873785e+05 2.50518052e+05 | 2.26473752e+05 2.57873785e+05 2.50518052e+05 12 2.87137320e+05 -4.00493885e+05 -2.55989317e+05 | 2.87137320e+05 -4.00493885e+05 -2.55989317e+05 13 -2.54327691e+05 3.23533913e+05 -1.42298676e+05 | -2.54327691e+05 3.23533913e+05 -1.42298676e+05 14 -2.59283380e+05 -1.80913813e+05 1.47769941e+05 | -2.59283380e+05 -1.80913813e+05 1.47769941e+05 15 2.26473752e+05 2.57873785e+05 2.50518052e+05 | 2.26473752e+05 2.57873785e+05 2.50518052e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 61949.3275148168 2^p V(r_1,...,r_N) = 61949.327514816854 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.49853314e+04 -5.59544029e+04 -4.59319017e+04 | -1.49853314e+04 -5.59544029e+04 -4.59319017e+04 1 4.71480540e+04 2.95797814e+04 -5.31881051e+04 | 4.71480540e+04 2.95797814e+04 -5.31881051e+04 2 9.80550478e+03 -2.70738017e+04 2.41941976e+04 | 9.80550478e+03 -2.70738017e+04 2.41941976e+04 3 -4.19682274e+04 5.34484232e+04 7.49258092e+04 | -4.19682274e+04 5.34484232e+04 7.49258092e+04 4 -1.49853314e+04 -5.59544029e+04 -4.59319017e+04 | -1.49853314e+04 -5.59544029e+04 -4.59319017e+04 5 4.71480540e+04 2.95797814e+04 -5.31881051e+04 | 4.71480540e+04 2.95797814e+04 -5.31881051e+04 6 9.80550478e+03 -2.70738017e+04 2.41941976e+04 | 9.80550478e+03 -2.70738017e+04 2.41941976e+04 7 -4.19682274e+04 5.34484232e+04 7.49258092e+04 | -4.19682274e+04 5.34484232e+04 7.49258092e+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)) = 409761.2829731779 2^p V(r_1,...,r_N) = 409761.28297317895 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.94461352e+05 1.02173714e+04 -2.54602558e+05 | -2.94461352e+05 1.02173714e+04 -2.54602558e+05 1 8.60208640e+04 1.96484658e+04 -4.24161805e+04 | 8.60208640e+04 1.96484658e+04 -4.24161805e+04 2 3.39048654e+05 6.16028156e+04 2.43638708e+05 | 3.39048654e+05 6.16028156e+04 2.43638708e+05 3 -1.30608167e+05 -9.14686528e+04 5.33800309e+04 | -1.30608167e+05 -9.14686528e+04 5.33800309e+04 4 -2.94461352e+05 1.02173714e+04 -2.54602558e+05 | -2.94461352e+05 1.02173714e+04 -2.54602558e+05 5 8.60208640e+04 1.96484658e+04 -4.24161805e+04 | 8.60208640e+04 1.96484658e+04 -4.24161805e+04 6 3.39048654e+05 6.16028156e+04 2.43638708e+05 | 3.39048654e+05 6.16028156e+04 2.43638708e+05 7 -1.30608167e+05 -9.14686528e+04 5.33800309e+04 | -1.30608167e+05 -9.14686528e+04 5.33800309e+04 8 -2.94461352e+05 1.02173714e+04 -2.54602558e+05 | -2.94461352e+05 1.02173714e+04 -2.54602558e+05 9 8.60208640e+04 1.96484658e+04 -4.24161805e+04 | 8.60208640e+04 1.96484658e+04 -4.24161805e+04 10 3.39048654e+05 6.16028156e+04 2.43638708e+05 | 3.39048654e+05 6.16028156e+04 2.43638708e+05 11 -1.30608167e+05 -9.14686528e+04 5.33800309e+04 | -1.30608167e+05 -9.14686528e+04 5.33800309e+04 12 -2.94461352e+05 1.02173714e+04 -2.54602558e+05 | -2.94461352e+05 1.02173714e+04 -2.54602558e+05 13 8.60208640e+04 1.96484658e+04 -4.24161805e+04 | 8.60208640e+04 1.96484658e+04 -4.24161805e+04 14 3.39048654e+05 6.16028156e+04 2.43638708e+05 | 3.39048654e+05 6.16028156e+04 2.43638708e+05 15 -1.30608167e+05 -9.14686528e+04 5.33800309e+04 | -1.30608167e+05 -9.14686528e+04 5.33800309e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 143967.6332631161 2^p V(r_1,...,r_N) = 143967.6332631162 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.55348383e+04 -3.95963033e+04 -1.24770590e+05 | -8.55348383e+04 -3.95963033e+04 -1.24770590e+05 1 5.48905589e+04 1.97163278e+04 -6.47439465e+04 | 5.48905589e+04 1.97163278e+04 -6.47439465e+04 2 1.96674985e+05 -1.47111469e+05 1.17504688e+05 | 1.96674985e+05 -1.47111469e+05 1.17504688e+05 3 -1.66030706e+05 1.66991444e+05 7.20098485e+04 | -1.66030706e+05 1.66991444e+05 7.20098485e+04 4 -8.55348383e+04 -3.95963033e+04 -1.24770590e+05 | -8.55348383e+04 -3.95963033e+04 -1.24770590e+05 5 5.48905589e+04 1.97163278e+04 -6.47439465e+04 | 5.48905589e+04 1.97163278e+04 -6.47439465e+04 6 1.96674985e+05 -1.47111469e+05 1.17504688e+05 | 1.96674985e+05 -1.47111469e+05 1.17504688e+05 7 -1.66030706e+05 1.66991444e+05 7.20098485e+04 | -1.66030706e+05 1.66991444e+05 7.20098485e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 114320.03982491275 2^p V(r_1,...,r_N) = 114320.03982491276 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.98571164e+04 -8.67486623e+04 -6.06564114e+04 | -3.98571164e+04 -8.67486623e+04 -6.06564114e+04 1 2.56974402e+04 3.54877492e+04 1.17073086e+01 | 2.56974402e+04 3.54877492e+04 1.17073086e+01 2 1.44338059e+05 -1.17201766e+05 1.06192378e+04 | 1.44338059e+05 -1.17201766e+05 1.06192378e+04 3 -1.30178383e+05 1.68462680e+05 5.00254662e+04 | -1.30178383e+05 1.68462680e+05 5.00254662e+04 4 -3.98571164e+04 -8.67486623e+04 -6.06564114e+04 | -3.98571164e+04 -8.67486623e+04 -6.06564114e+04 5 2.56974402e+04 3.54877492e+04 1.17073086e+01 | 2.56974402e+04 3.54877492e+04 1.17073086e+01 6 1.44338059e+05 -1.17201766e+05 1.06192378e+04 | 1.44338059e+05 -1.17201766e+05 1.06192378e+04 7 -1.30178383e+05 1.68462680e+05 5.00254662e+04 | -1.30178383e+05 1.68462680e+05 5.00254662e+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)) = 235.94374221919378 2^p V(r_1,...,r_N) = 235.9437422191988 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.44418245e+01 -4.69158853e+01 9.20942135e+01 | -4.44418245e+01 -4.69158853e+01 9.20942135e+01 1 1.41670584e+01 1.08283175e+01 -2.55234250e+01 | 1.41670584e+01 1.08283175e+01 -2.55234250e+01 2 5.26547588e+01 -1.23043361e+01 -2.67727654e+01 | 5.26547588e+01 -1.23043361e+01 -2.67727654e+01 3 -2.23799926e+01 4.83919039e+01 -3.97980231e+01 | -2.23799926e+01 4.83919039e+01 -3.97980231e+01 4 -4.44418245e+01 -4.69158853e+01 9.20942135e+01 | -4.44418245e+01 -4.69158853e+01 9.20942135e+01 5 1.41670584e+01 1.08283175e+01 -2.55234250e+01 | 1.41670584e+01 1.08283175e+01 -2.55234250e+01 6 5.26547588e+01 -1.23043361e+01 -2.67727654e+01 | 5.26547588e+01 -1.23043361e+01 -2.67727654e+01 7 -2.23799926e+01 4.83919039e+01 -3.97980231e+01 | -2.23799926e+01 4.83919039e+01 -3.97980231e+01 8 -4.44418245e+01 -4.69158853e+01 9.20942135e+01 | -4.44418245e+01 -4.69158853e+01 9.20942135e+01 9 1.41670584e+01 1.08283175e+01 -2.55234250e+01 | 1.41670584e+01 1.08283175e+01 -2.55234250e+01 10 5.26547588e+01 -1.23043361e+01 -2.67727654e+01 | 5.26547588e+01 -1.23043361e+01 -2.67727654e+01 11 -2.23799926e+01 4.83919039e+01 -3.97980231e+01 | -2.23799926e+01 4.83919039e+01 -3.97980231e+01 12 -4.44418245e+01 -4.69158853e+01 9.20942135e+01 | -4.44418245e+01 -4.69158853e+01 9.20942135e+01 13 1.41670584e+01 1.08283175e+01 -2.55234250e+01 | 1.41670584e+01 1.08283175e+01 -2.55234250e+01 14 5.26547588e+01 -1.23043361e+01 -2.67727654e+01 | 5.26547588e+01 -1.23043361e+01 -2.67727654e+01 15 -2.23799926e+01 4.83919039e+01 -3.97980231e+01 | -2.23799926e+01 4.83919039e+01 -3.97980231e+01 16 -4.44418245e+01 -4.69158853e+01 9.20942135e+01 | -4.44418245e+01 -4.69158853e+01 9.20942135e+01 17 1.41670584e+01 1.08283175e+01 -2.55234250e+01 | 1.41670584e+01 1.08283175e+01 -2.55234250e+01 18 5.26547588e+01 -1.23043361e+01 -2.67727654e+01 | 5.26547588e+01 -1.23043361e+01 -2.67727654e+01 19 -2.23799926e+01 4.83919039e+01 -3.97980231e+01 | -2.23799926e+01 4.83919039e+01 -3.97980231e+01 20 -4.44418245e+01 -4.69158853e+01 9.20942135e+01 | -4.44418245e+01 -4.69158853e+01 9.20942135e+01 21 1.41670584e+01 1.08283175e+01 -2.55234250e+01 | 1.41670584e+01 1.08283175e+01 -2.55234250e+01 22 5.26547588e+01 -1.23043361e+01 -2.67727654e+01 | 5.26547588e+01 -1.23043361e+01 -2.67727654e+01 23 -2.23799926e+01 4.83919039e+01 -3.97980231e+01 | -2.23799926e+01 4.83919039e+01 -3.97980231e+01 24 -4.44418245e+01 -4.69158853e+01 9.20942135e+01 | -4.44418245e+01 -4.69158853e+01 9.20942135e+01 25 1.41670584e+01 1.08283175e+01 -2.55234250e+01 | 1.41670584e+01 1.08283175e+01 -2.55234250e+01 26 5.26547588e+01 -1.23043361e+01 -2.67727654e+01 | 5.26547588e+01 -1.23043361e+01 -2.67727654e+01 27 -2.23799926e+01 4.83919039e+01 -3.97980231e+01 | -2.23799926e+01 4.83919039e+01 -3.97980231e+01 28 -4.44418245e+01 -4.69158853e+01 9.20942135e+01 | -4.44418245e+01 -4.69158853e+01 9.20942135e+01 29 1.41670584e+01 1.08283175e+01 -2.55234250e+01 | 1.41670584e+01 1.08283175e+01 -2.55234250e+01 30 5.26547588e+01 -1.23043361e+01 -2.67727654e+01 | 5.26547588e+01 -1.23043361e+01 -2.67727654e+01 31 -2.23799926e+01 4.83919039e+01 -3.97980231e+01 | -2.23799926e+01 4.83919039e+01 -3.97980231e+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)) = 122.44092991255235 2^p V(r_1,...,r_N) = 122.44092991255238 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.04100619e+01 7.29337373e+01 -9.79178504e+01 | 5.04100619e+01 7.29337373e+01 -9.79178504e+01 1 -3.19235414e+01 -1.36087102e+01 -2.80833876e+01 | -3.19235414e+01 -1.36087102e+01 -2.80833876e+01 2 -4.16716133e+01 4.47734837e+00 5.18287958e+01 | -4.16716133e+01 4.47734837e+00 5.18287958e+01 3 2.31850929e+01 -6.38023755e+01 7.41724423e+01 | 2.31850929e+01 -6.38023755e+01 7.41724423e+01 4 5.04100619e+01 7.29337373e+01 -9.79178504e+01 | 5.04100619e+01 7.29337373e+01 -9.79178504e+01 5 -3.19235414e+01 -1.36087102e+01 -2.80833876e+01 | -3.19235414e+01 -1.36087102e+01 -2.80833876e+01 6 -4.16716133e+01 4.47734837e+00 5.18287958e+01 | -4.16716133e+01 4.47734837e+00 5.18287958e+01 7 2.31850929e+01 -6.38023755e+01 7.41724423e+01 | 2.31850929e+01 -6.38023755e+01 7.41724423e+01 8 5.04100619e+01 7.29337373e+01 -9.79178504e+01 | 5.04100619e+01 7.29337373e+01 -9.79178504e+01 9 -3.19235414e+01 -1.36087102e+01 -2.80833876e+01 | -3.19235414e+01 -1.36087102e+01 -2.80833876e+01 10 -4.16716133e+01 4.47734837e+00 5.18287958e+01 | -4.16716133e+01 4.47734837e+00 5.18287958e+01 11 2.31850929e+01 -6.38023755e+01 7.41724423e+01 | 2.31850929e+01 -6.38023755e+01 7.41724423e+01 12 5.04100619e+01 7.29337373e+01 -9.79178504e+01 | 5.04100619e+01 7.29337373e+01 -9.79178504e+01 13 -3.19235414e+01 -1.36087102e+01 -2.80833876e+01 | -3.19235414e+01 -1.36087102e+01 -2.80833876e+01 14 -4.16716133e+01 4.47734837e+00 5.18287958e+01 | -4.16716133e+01 4.47734837e+00 5.18287958e+01 15 2.31850929e+01 -6.38023755e+01 7.41724423e+01 | 2.31850929e+01 -6.38023755e+01 7.41724423e+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)) = 163.47193488047043 2^p V(r_1,...,r_N) = 163.4719348804704 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.30570753e+01 -3.64695931e+01 1.39793119e+02 | 9.30570753e+01 -3.64695931e+01 1.39793119e+02 1 6.14056827e+01 1.55502044e+01 6.39891680e+01 | 6.14056827e+01 1.55502044e+01 6.39891680e+01 2 -1.10556325e+02 -2.21642073e+01 -1.16674069e+02 | -1.10556325e+02 -2.21642073e+01 -1.16674069e+02 3 -4.39064328e+01 4.30835960e+01 -8.71082178e+01 | -4.39064328e+01 4.30835960e+01 -8.71082178e+01 4 9.30570753e+01 -3.64695931e+01 1.39793119e+02 | 9.30570753e+01 -3.64695931e+01 1.39793119e+02 5 6.14056827e+01 1.55502044e+01 6.39891680e+01 | 6.14056827e+01 1.55502044e+01 6.39891680e+01 6 -1.10556325e+02 -2.21642073e+01 -1.16674069e+02 | -1.10556325e+02 -2.21642073e+01 -1.16674069e+02 7 -4.39064328e+01 4.30835960e+01 -8.71082178e+01 | -4.39064328e+01 4.30835960e+01 -8.71082178e+01 8 9.30570753e+01 -3.64695931e+01 1.39793119e+02 | 9.30570753e+01 -3.64695931e+01 1.39793119e+02 9 6.14056827e+01 1.55502044e+01 6.39891680e+01 | 6.14056827e+01 1.55502044e+01 6.39891680e+01 10 -1.10556325e+02 -2.21642073e+01 -1.16674069e+02 | -1.10556325e+02 -2.21642073e+01 -1.16674069e+02 11 -4.39064328e+01 4.30835960e+01 -8.71082178e+01 | -4.39064328e+01 4.30835960e+01 -8.71082178e+01 12 9.30570753e+01 -3.64695931e+01 1.39793119e+02 | 9.30570753e+01 -3.64695931e+01 1.39793119e+02 13 6.14056827e+01 1.55502044e+01 6.39891680e+01 | 6.14056827e+01 1.55502044e+01 6.39891680e+01 14 -1.10556325e+02 -2.21642073e+01 -1.16674069e+02 | -1.10556325e+02 -2.21642073e+01 -1.16674069e+02 15 -4.39064328e+01 4.30835960e+01 -8.71082178e+01 | -4.39064328e+01 4.30835960e+01 -8.71082178e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 32.998982384600026 2^p V(r_1,...,r_N) = 32.99898238459999 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.32768090e+01 -3.56625678e+01 -2.06673586e+01 | 2.32768090e+01 -3.56625678e+01 -2.06673586e+01 1 -2.44159040e+01 4.49218487e+01 -1.66622466e+01 | -2.44159040e+01 4.49218487e+01 -1.66622466e+01 2 -1.29604357e+01 -3.27821201e+01 1.98125898e+01 | -1.29604357e+01 -3.27821201e+01 1.98125898e+01 3 1.40995307e+01 2.35228391e+01 1.75170153e+01 | 1.40995307e+01 2.35228391e+01 1.75170153e+01 4 2.32768090e+01 -3.56625678e+01 -2.06673586e+01 | 2.32768090e+01 -3.56625678e+01 -2.06673586e+01 5 -2.44159040e+01 4.49218487e+01 -1.66622466e+01 | -2.44159040e+01 4.49218487e+01 -1.66622466e+01 6 -1.29604357e+01 -3.27821201e+01 1.98125898e+01 | -1.29604357e+01 -3.27821201e+01 1.98125898e+01 7 1.40995307e+01 2.35228391e+01 1.75170153e+01 | 1.40995307e+01 2.35228391e+01 1.75170153e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 91.21331036933445 2^p V(r_1,...,r_N) = 91.21331036933356 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.72418058e+01 -1.47521260e+01 3.09131893e+00 | -1.72418058e+01 -1.47521260e+01 3.09131893e+00 1 1.46311972e+01 6.65615298e+01 -8.29333029e+01 | 1.46311972e+01 6.65615298e+01 -8.29333029e+01 2 3.12251553e+01 -6.55882699e+01 6.88537614e+01 | 3.12251553e+01 -6.55882699e+01 6.88537614e+01 3 -2.86145467e+01 1.37788661e+01 1.09882225e+01 | -2.86145467e+01 1.37788661e+01 1.09882225e+01 4 -1.72418058e+01 -1.47521260e+01 3.09131893e+00 | -1.72418058e+01 -1.47521260e+01 3.09131893e+00 5 1.46311972e+01 6.65615298e+01 -8.29333029e+01 | 1.46311972e+01 6.65615298e+01 -8.29333029e+01 6 3.12251553e+01 -6.55882699e+01 6.88537614e+01 | 3.12251553e+01 -6.55882699e+01 6.88537614e+01 7 -2.86145467e+01 1.37788661e+01 1.09882225e+01 | -2.86145467e+01 1.37788661e+01 1.09882225e+01 8 -1.72418058e+01 -1.47521260e+01 3.09131893e+00 | -1.72418058e+01 -1.47521260e+01 3.09131893e+00 9 1.46311972e+01 6.65615298e+01 -8.29333029e+01 | 1.46311972e+01 6.65615298e+01 -8.29333029e+01 10 3.12251553e+01 -6.55882699e+01 6.88537614e+01 | 3.12251553e+01 -6.55882699e+01 6.88537614e+01 11 -2.86145467e+01 1.37788661e+01 1.09882225e+01 | -2.86145467e+01 1.37788661e+01 1.09882225e+01 12 -1.72418058e+01 -1.47521260e+01 3.09131893e+00 | -1.72418058e+01 -1.47521260e+01 3.09131893e+00 13 1.46311972e+01 6.65615298e+01 -8.29333029e+01 | 1.46311972e+01 6.65615298e+01 -8.29333029e+01 14 3.12251553e+01 -6.55882699e+01 6.88537614e+01 | 3.12251553e+01 -6.55882699e+01 6.88537614e+01 15 -2.86145467e+01 1.37788661e+01 1.09882225e+01 | -2.86145467e+01 1.37788661e+01 1.09882225e+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)) = 24.27833246058705 2^p V(r_1,...,r_N) = 24.27833246058701 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.67065529e+00 5.29997854e+01 -5.48642340e+01 | -1.67065529e+00 5.29997854e+01 -5.48642340e+01 1 6.22249714e+00 -1.17696814e+00 -5.13942109e+00 | 6.22249714e+00 -1.17696814e+00 -5.13942109e+00 2 6.53795026e+00 3.96056110e+00 4.91970028e+00 | 6.53795026e+00 3.96056110e+00 4.91970028e+00 3 -1.10897921e+01 -5.57833784e+01 5.50839549e+01 | -1.10897921e+01 -5.57833784e+01 5.50839549e+01 4 -1.67065529e+00 5.29997854e+01 -5.48642340e+01 | -1.67065529e+00 5.29997854e+01 -5.48642340e+01 5 6.22249714e+00 -1.17696814e+00 -5.13942109e+00 | 6.22249714e+00 -1.17696814e+00 -5.13942109e+00 6 6.53795026e+00 3.96056110e+00 4.91970028e+00 | 6.53795026e+00 3.96056110e+00 4.91970028e+00 7 -1.10897921e+01 -5.57833784e+01 5.50839549e+01 | -1.10897921e+01 -5.57833784e+01 5.50839549e+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)) = 40.16231268698362 2^p V(r_1,...,r_N) = 40.16231268698366 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.09297502e+01 -2.26181089e+01 2.87714114e+01 | -3.09297502e+01 -2.26181089e+01 2.87714114e+01 1 2.99290898e+01 4.92113639e+01 4.37477225e+01 | 2.99290898e+01 4.92113639e+01 4.37477225e+01 2 3.40549057e+01 -4.78775856e+01 -4.89404667e+01 | 3.40549057e+01 -4.78775856e+01 -4.89404667e+01 3 -3.30542453e+01 2.12843307e+01 -2.35786671e+01 | -3.30542453e+01 2.12843307e+01 -2.35786671e+01 4 -3.09297502e+01 -2.26181089e+01 2.87714114e+01 | -3.09297502e+01 -2.26181089e+01 2.87714114e+01 5 2.99290898e+01 4.92113639e+01 4.37477225e+01 | 2.99290898e+01 4.92113639e+01 4.37477225e+01 6 3.40549057e+01 -4.78775856e+01 -4.89404667e+01 | 3.40549057e+01 -4.78775856e+01 -4.89404667e+01 7 -3.30542453e+01 2.12843307e+01 -2.35786671e+01 | -3.30542453e+01 2.12843307e+01 -2.35786671e+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)) = 437898.5000739018 2^p V(r_1,...,r_N) = 437898.50007389847 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.44195749e+04 2.92585699e+04 -7.46550356e+04 | -7.44195749e+04 2.92585699e+04 -7.46550356e+04 1 2.72401290e+04 5.08199222e+04 -6.61672940e+04 | 2.72401290e+04 5.08199222e+04 -6.61672940e+04 2 8.22674539e+04 -2.27360255e+04 1.18113952e+05 | 8.22674539e+04 -2.27360255e+04 1.18113952e+05 3 -3.50880081e+04 -5.73424666e+04 2.27083781e+04 | -3.50880081e+04 -5.73424666e+04 2.27083781e+04 4 -7.44195749e+04 2.92585699e+04 -7.46550356e+04 | -7.44195749e+04 2.92585699e+04 -7.46550356e+04 5 2.72401290e+04 5.08199222e+04 -6.61672940e+04 | 2.72401290e+04 5.08199222e+04 -6.61672940e+04 6 8.22674539e+04 -2.27360255e+04 1.18113952e+05 | 8.22674539e+04 -2.27360255e+04 1.18113952e+05 7 -3.50880081e+04 -5.73424666e+04 2.27083781e+04 | -3.50880081e+04 -5.73424666e+04 2.27083781e+04 8 -7.44195749e+04 2.92585699e+04 -7.46550356e+04 | -7.44195749e+04 2.92585699e+04 -7.46550356e+04 9 2.72401290e+04 5.08199222e+04 -6.61672940e+04 | 2.72401290e+04 5.08199222e+04 -6.61672940e+04 10 8.22674539e+04 -2.27360255e+04 1.18113952e+05 | 8.22674539e+04 -2.27360255e+04 1.18113952e+05 11 -3.50880081e+04 -5.73424666e+04 2.27083781e+04 | -3.50880081e+04 -5.73424666e+04 2.27083781e+04 12 -7.44195749e+04 2.92585699e+04 -7.46550356e+04 | -7.44195749e+04 2.92585699e+04 -7.46550356e+04 13 2.72401290e+04 5.08199222e+04 -6.61672940e+04 | 2.72401290e+04 5.08199222e+04 -6.61672940e+04 14 8.22674539e+04 -2.27360255e+04 1.18113952e+05 | 8.22674539e+04 -2.27360255e+04 1.18113952e+05 15 -3.50880081e+04 -5.73424666e+04 2.27083781e+04 | -3.50880081e+04 -5.73424666e+04 2.27083781e+04 16 -7.44195749e+04 2.92585699e+04 -7.46550356e+04 | -7.44195749e+04 2.92585699e+04 -7.46550356e+04 17 2.72401290e+04 5.08199222e+04 -6.61672940e+04 | 2.72401290e+04 5.08199222e+04 -6.61672940e+04 18 8.22674539e+04 -2.27360255e+04 1.18113952e+05 | 8.22674539e+04 -2.27360255e+04 1.18113952e+05 19 -3.50880081e+04 -5.73424666e+04 2.27083781e+04 | -3.50880081e+04 -5.73424666e+04 2.27083781e+04 20 -7.44195749e+04 2.92585699e+04 -7.46550356e+04 | -7.44195749e+04 2.92585699e+04 -7.46550356e+04 21 2.72401290e+04 5.08199222e+04 -6.61672940e+04 | 2.72401290e+04 5.08199222e+04 -6.61672940e+04 22 8.22674539e+04 -2.27360255e+04 1.18113952e+05 | 8.22674539e+04 -2.27360255e+04 1.18113952e+05 23 -3.50880081e+04 -5.73424666e+04 2.27083781e+04 | -3.50880081e+04 -5.73424666e+04 2.27083781e+04 24 -7.44195749e+04 2.92585699e+04 -7.46550356e+04 | -7.44195749e+04 2.92585699e+04 -7.46550356e+04 25 2.72401290e+04 5.08199222e+04 -6.61672940e+04 | 2.72401290e+04 5.08199222e+04 -6.61672940e+04 26 8.22674539e+04 -2.27360255e+04 1.18113952e+05 | 8.22674539e+04 -2.27360255e+04 1.18113952e+05 27 -3.50880081e+04 -5.73424666e+04 2.27083781e+04 | -3.50880081e+04 -5.73424666e+04 2.27083781e+04 28 -7.44195749e+04 2.92585699e+04 -7.46550356e+04 | -7.44195749e+04 2.92585699e+04 -7.46550356e+04 29 2.72401290e+04 5.08199222e+04 -6.61672940e+04 | 2.72401290e+04 5.08199222e+04 -6.61672940e+04 30 8.22674539e+04 -2.27360255e+04 1.18113952e+05 | 8.22674539e+04 -2.27360255e+04 1.18113952e+05 31 -3.50880081e+04 -5.73424666e+04 2.27083781e+04 | -3.50880081e+04 -5.73424666e+04 2.27083781e+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)) = 129025.35183593999 2^p V(r_1,...,r_N) = 129025.35183593858 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.26363283e+04 3.15791942e+04 -4.81179006e+04 | 5.26363283e+04 3.15791942e+04 -4.81179006e+04 1 -2.66514802e+04 -3.78422875e+04 -3.16198434e+04 | -2.66514802e+04 -3.78422875e+04 -3.16198434e+04 2 -1.67855997e+04 3.09136730e+04 5.61665213e+04 | -1.67855997e+04 3.09136730e+04 5.61665213e+04 3 -9.19924849e+03 -2.46505797e+04 2.35712227e+04 | -9.19924849e+03 -2.46505797e+04 2.35712227e+04 4 5.26363283e+04 3.15791942e+04 -4.81179006e+04 | 5.26363283e+04 3.15791942e+04 -4.81179006e+04 5 -2.66514802e+04 -3.78422875e+04 -3.16198434e+04 | -2.66514802e+04 -3.78422875e+04 -3.16198434e+04 6 -1.67855997e+04 3.09136730e+04 5.61665213e+04 | -1.67855997e+04 3.09136730e+04 5.61665213e+04 7 -9.19924849e+03 -2.46505797e+04 2.35712227e+04 | -9.19924849e+03 -2.46505797e+04 2.35712227e+04 8 5.26363283e+04 3.15791942e+04 -4.81179006e+04 | 5.26363283e+04 3.15791942e+04 -4.81179006e+04 9 -2.66514802e+04 -3.78422875e+04 -3.16198434e+04 | -2.66514802e+04 -3.78422875e+04 -3.16198434e+04 10 -1.67855997e+04 3.09136730e+04 5.61665213e+04 | -1.67855997e+04 3.09136730e+04 5.61665213e+04 11 -9.19924849e+03 -2.46505797e+04 2.35712227e+04 | -9.19924849e+03 -2.46505797e+04 2.35712227e+04 12 5.26363283e+04 3.15791942e+04 -4.81179006e+04 | 5.26363283e+04 3.15791942e+04 -4.81179006e+04 13 -2.66514802e+04 -3.78422875e+04 -3.16198434e+04 | -2.66514802e+04 -3.78422875e+04 -3.16198434e+04 14 -1.67855997e+04 3.09136730e+04 5.61665213e+04 | -1.67855997e+04 3.09136730e+04 5.61665213e+04 15 -9.19924849e+03 -2.46505797e+04 2.35712227e+04 | -9.19924849e+03 -2.46505797e+04 2.35712227e+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)) = 142394.90942110567 2^p V(r_1,...,r_N) = 142394.90942110508 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.41110398e+03 -5.80172357e+04 -1.88193153e+04 | -5.41110398e+03 -5.80172357e+04 -1.88193153e+04 1 -1.17727453e+04 3.54004854e+04 1.85682071e+04 | -1.17727453e+04 3.54004854e+04 1.85682071e+04 2 2.14711810e+04 -5.03889863e+04 -2.29365329e+04 | 2.14711810e+04 -5.03889863e+04 -2.29365329e+04 3 -4.28733176e+03 7.30057366e+04 2.31876411e+04 | -4.28733176e+03 7.30057366e+04 2.31876411e+04 4 -5.41110398e+03 -5.80172357e+04 -1.88193153e+04 | -5.41110398e+03 -5.80172357e+04 -1.88193153e+04 5 -1.17727453e+04 3.54004854e+04 1.85682071e+04 | -1.17727453e+04 3.54004854e+04 1.85682071e+04 6 2.14711810e+04 -5.03889863e+04 -2.29365329e+04 | 2.14711810e+04 -5.03889863e+04 -2.29365329e+04 7 -4.28733176e+03 7.30057366e+04 2.31876411e+04 | -4.28733176e+03 7.30057366e+04 2.31876411e+04 8 -5.41110398e+03 -5.80172357e+04 -1.88193153e+04 | -5.41110398e+03 -5.80172357e+04 -1.88193153e+04 9 -1.17727453e+04 3.54004854e+04 1.85682071e+04 | -1.17727453e+04 3.54004854e+04 1.85682071e+04 10 2.14711810e+04 -5.03889863e+04 -2.29365329e+04 | 2.14711810e+04 -5.03889863e+04 -2.29365329e+04 11 -4.28733176e+03 7.30057366e+04 2.31876411e+04 | -4.28733176e+03 7.30057366e+04 2.31876411e+04 12 -5.41110398e+03 -5.80172357e+04 -1.88193153e+04 | -5.41110398e+03 -5.80172357e+04 -1.88193153e+04 13 -1.17727453e+04 3.54004854e+04 1.85682071e+04 | -1.17727453e+04 3.54004854e+04 1.85682071e+04 14 2.14711810e+04 -5.03889863e+04 -2.29365329e+04 | 2.14711810e+04 -5.03889863e+04 -2.29365329e+04 15 -4.28733176e+03 7.30057366e+04 2.31876411e+04 | -4.28733176e+03 7.30057366e+04 2.31876411e+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)) = 301845.0678987883 2^p V(r_1,...,r_N) = 301845.0678987879 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.16059463e+04 -5.68388078e+05 -4.37074351e+05 | 8.16059463e+04 -5.68388078e+05 -4.37074351e+05 1 1.36518739e+05 1.45069253e+05 -9.75606596e+04 | 1.36518739e+05 1.45069253e+05 -9.75606596e+04 2 -1.07982782e+05 -1.36700072e+05 8.39382595e+04 | -1.07982782e+05 -1.36700072e+05 8.39382595e+04 3 -1.10141904e+05 5.60018897e+05 4.50696751e+05 | -1.10141904e+05 5.60018897e+05 4.50696751e+05 4 8.16059463e+04 -5.68388078e+05 -4.37074351e+05 | 8.16059463e+04 -5.68388078e+05 -4.37074351e+05 5 1.36518739e+05 1.45069253e+05 -9.75606596e+04 | 1.36518739e+05 1.45069253e+05 -9.75606596e+04 6 -1.07982782e+05 -1.36700072e+05 8.39382595e+04 | -1.07982782e+05 -1.36700072e+05 8.39382595e+04 7 -1.10141904e+05 5.60018897e+05 4.50696751e+05 | -1.10141904e+05 5.60018897e+05 4.50696751e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 174984.40705402868 2^p V(r_1,...,r_N) = 174984.4070540266 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.16695025e+04 -3.41982581e+04 -8.61765856e+04 | -7.16695025e+04 -3.41982581e+04 -8.61765856e+04 1 1.86240336e+04 -1.55817285e+04 -1.85758753e+04 | 1.86240336e+04 -1.55817285e+04 -1.85758753e+04 2 1.24564465e+05 -4.29557814e+04 6.07313186e+04 | 1.24564465e+05 -4.29557814e+04 6.07313186e+04 3 -7.15189965e+04 9.27357679e+04 4.40211422e+04 | -7.15189965e+04 9.27357679e+04 4.40211422e+04 4 -7.16695025e+04 -3.41982581e+04 -8.61765856e+04 | -7.16695025e+04 -3.41982581e+04 -8.61765856e+04 5 1.86240336e+04 -1.55817285e+04 -1.85758753e+04 | 1.86240336e+04 -1.55817285e+04 -1.85758753e+04 6 1.24564465e+05 -4.29557814e+04 6.07313186e+04 | 1.24564465e+05 -4.29557814e+04 6.07313186e+04 7 -7.15189965e+04 9.27357679e+04 4.40211422e+04 | -7.15189965e+04 9.27357679e+04 4.40211422e+04 8 -7.16695025e+04 -3.41982581e+04 -8.61765856e+04 | -7.16695025e+04 -3.41982581e+04 -8.61765856e+04 9 1.86240336e+04 -1.55817285e+04 -1.85758753e+04 | 1.86240336e+04 -1.55817285e+04 -1.85758753e+04 10 1.24564465e+05 -4.29557814e+04 6.07313186e+04 | 1.24564465e+05 -4.29557814e+04 6.07313186e+04 11 -7.15189965e+04 9.27357679e+04 4.40211422e+04 | -7.15189965e+04 9.27357679e+04 4.40211422e+04 12 -7.16695025e+04 -3.41982581e+04 -8.61765856e+04 | -7.16695025e+04 -3.41982581e+04 -8.61765856e+04 13 1.86240336e+04 -1.55817285e+04 -1.85758753e+04 | 1.86240336e+04 -1.55817285e+04 -1.85758753e+04 14 1.24564465e+05 -4.29557814e+04 6.07313186e+04 | 1.24564465e+05 -4.29557814e+04 6.07313186e+04 15 -7.15189965e+04 9.27357679e+04 4.40211422e+04 | -7.15189965e+04 9.27357679e+04 4.40211422e+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)) = 57511.669234229106 2^p V(r_1,...,r_N) = 57511.66923422924 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.67982613e+04 5.18350109e+04 -3.03445367e+04 | -7.67982613e+04 5.18350109e+04 -3.03445367e+04 1 7.39077678e+04 -6.59218031e+04 -2.98337714e+04 | 7.39077678e+04 -6.59218031e+04 -2.98337714e+04 2 2.22688450e+04 1.64711364e+04 4.13890121e+04 | 2.22688450e+04 1.64711364e+04 4.13890121e+04 3 -1.93783515e+04 -2.38434412e+03 1.87892960e+04 | -1.93783515e+04 -2.38434412e+03 1.87892960e+04 4 -7.67982613e+04 5.18350109e+04 -3.03445367e+04 | -7.67982613e+04 5.18350109e+04 -3.03445367e+04 5 7.39077678e+04 -6.59218031e+04 -2.98337714e+04 | 7.39077678e+04 -6.59218031e+04 -2.98337714e+04 6 2.22688450e+04 1.64711364e+04 4.13890121e+04 | 2.22688450e+04 1.64711364e+04 4.13890121e+04 7 -1.93783515e+04 -2.38434412e+03 1.87892960e+04 | -1.93783515e+04 -2.38434412e+03 1.87892960e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 83142.88745327825 2^p V(r_1,...,r_N) = 83142.88745327825 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.70492219e+04 -3.00166252e+04 5.37007518e+04 | -6.70492219e+04 -3.00166252e+04 5.37007518e+04 1 2.27504659e+04 2.05812192e+04 -7.11409952e+03 | 2.27504659e+04 2.05812192e+04 -7.11409952e+03 2 1.24381501e+05 -9.01195688e+04 -4.07132187e+04 | 1.24381501e+05 -9.01195688e+04 -4.07132187e+04 3 -8.00827453e+04 9.95549748e+04 -5.87343363e+03 | -8.00827453e+04 9.95549748e+04 -5.87343363e+03 4 -6.70492219e+04 -3.00166252e+04 5.37007518e+04 | -6.70492219e+04 -3.00166252e+04 5.37007518e+04 5 2.27504659e+04 2.05812192e+04 -7.11409952e+03 | 2.27504659e+04 2.05812192e+04 -7.11409952e+03 6 1.24381501e+05 -9.01195688e+04 -4.07132187e+04 | 1.24381501e+05 -9.01195688e+04 -4.07132187e+04 7 -8.00827453e+04 9.95549748e+04 -5.87343363e+03 | -8.00827453e+04 9.95549748e+04 -5.87343363e+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)) = 41540.49410912816 2^p V(r_1,...,r_N) = 41540.49410912859 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.10179143e+03 4.58803427e+03 -4.76174009e+03 | -5.10179143e+03 4.58803427e+03 -4.76174009e+03 1 8.44825027e+03 -5.40307663e+03 -9.49954310e+03 | 8.44825027e+03 -5.40307663e+03 -9.49954310e+03 2 1.22274903e+04 1.40110903e+04 4.81883016e+03 | 1.22274903e+04 1.40110903e+04 4.81883016e+03 3 -1.55739491e+04 -1.31960479e+04 9.44245303e+03 | -1.55739491e+04 -1.31960479e+04 9.44245303e+03 4 -5.10179143e+03 4.58803427e+03 -4.76174009e+03 | -5.10179143e+03 4.58803427e+03 -4.76174009e+03 5 8.44825027e+03 -5.40307663e+03 -9.49954310e+03 | 8.44825027e+03 -5.40307663e+03 -9.49954310e+03 6 1.22274903e+04 1.40110903e+04 4.81883016e+03 | 1.22274903e+04 1.40110903e+04 4.81883016e+03 7 -1.55739491e+04 -1.31960479e+04 9.44245303e+03 | -1.55739491e+04 -1.31960479e+04 9.44245303e+03 8 -5.10179143e+03 4.58803427e+03 -4.76174009e+03 | -5.10179143e+03 4.58803427e+03 -4.76174009e+03 9 8.44825027e+03 -5.40307663e+03 -9.49954310e+03 | 8.44825027e+03 -5.40307663e+03 -9.49954310e+03 10 1.22274903e+04 1.40110903e+04 4.81883016e+03 | 1.22274903e+04 1.40110903e+04 4.81883016e+03 11 -1.55739491e+04 -1.31960479e+04 9.44245303e+03 | -1.55739491e+04 -1.31960479e+04 9.44245303e+03 12 -5.10179143e+03 4.58803427e+03 -4.76174009e+03 | -5.10179143e+03 4.58803427e+03 -4.76174009e+03 13 8.44825027e+03 -5.40307663e+03 -9.49954310e+03 | 8.44825027e+03 -5.40307663e+03 -9.49954310e+03 14 1.22274903e+04 1.40110903e+04 4.81883016e+03 | 1.22274903e+04 1.40110903e+04 4.81883016e+03 15 -1.55739491e+04 -1.31960479e+04 9.44245303e+03 | -1.55739491e+04 -1.31960479e+04 9.44245303e+03 16 -5.10179143e+03 4.58803427e+03 -4.76174009e+03 | -5.10179143e+03 4.58803427e+03 -4.76174009e+03 17 8.44825027e+03 -5.40307663e+03 -9.49954310e+03 | 8.44825027e+03 -5.40307663e+03 -9.49954310e+03 18 1.22274903e+04 1.40110903e+04 4.81883016e+03 | 1.22274903e+04 1.40110903e+04 4.81883016e+03 19 -1.55739491e+04 -1.31960479e+04 9.44245303e+03 | -1.55739491e+04 -1.31960479e+04 9.44245303e+03 20 -5.10179143e+03 4.58803427e+03 -4.76174009e+03 | -5.10179143e+03 4.58803427e+03 -4.76174009e+03 21 8.44825027e+03 -5.40307663e+03 -9.49954310e+03 | 8.44825027e+03 -5.40307663e+03 -9.49954310e+03 22 1.22274903e+04 1.40110903e+04 4.81883016e+03 | 1.22274903e+04 1.40110903e+04 4.81883016e+03 23 -1.55739491e+04 -1.31960479e+04 9.44245303e+03 | -1.55739491e+04 -1.31960479e+04 9.44245303e+03 24 -5.10179143e+03 4.58803427e+03 -4.76174009e+03 | -5.10179143e+03 4.58803427e+03 -4.76174009e+03 25 8.44825027e+03 -5.40307663e+03 -9.49954310e+03 | 8.44825027e+03 -5.40307663e+03 -9.49954310e+03 26 1.22274903e+04 1.40110903e+04 4.81883016e+03 | 1.22274903e+04 1.40110903e+04 4.81883016e+03 27 -1.55739491e+04 -1.31960479e+04 9.44245303e+03 | -1.55739491e+04 -1.31960479e+04 9.44245303e+03 28 -5.10179143e+03 4.58803427e+03 -4.76174009e+03 | -5.10179143e+03 4.58803427e+03 -4.76174009e+03 29 8.44825027e+03 -5.40307663e+03 -9.49954310e+03 | 8.44825027e+03 -5.40307663e+03 -9.49954310e+03 30 1.22274903e+04 1.40110903e+04 4.81883016e+03 | 1.22274903e+04 1.40110903e+04 4.81883016e+03 31 -1.55739491e+04 -1.31960479e+04 9.44245303e+03 | -1.55739491e+04 -1.31960479e+04 9.44245303e+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)) = 6014.361210401795 2^p V(r_1,...,r_N) = 6014.361210401774 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.00930545e+03 4.70578139e+03 -3.84352303e+03 | 2.00930545e+03 4.70578139e+03 -3.84352303e+03 1 -2.32734292e+03 -2.53665169e+03 -1.11228306e+03 | -2.32734292e+03 -2.53665169e+03 -1.11228306e+03 2 -6.40613730e+02 9.20118914e+02 8.86458785e+02 | -6.40613730e+02 9.20118914e+02 8.86458785e+02 3 9.58651201e+02 -3.08924862e+03 4.06934731e+03 | 9.58651201e+02 -3.08924862e+03 4.06934731e+03 4 2.00930545e+03 4.70578139e+03 -3.84352303e+03 | 2.00930545e+03 4.70578139e+03 -3.84352303e+03 5 -2.32734292e+03 -2.53665169e+03 -1.11228306e+03 | -2.32734292e+03 -2.53665169e+03 -1.11228306e+03 6 -6.40613730e+02 9.20118914e+02 8.86458785e+02 | -6.40613730e+02 9.20118914e+02 8.86458785e+02 7 9.58651201e+02 -3.08924862e+03 4.06934731e+03 | 9.58651201e+02 -3.08924862e+03 4.06934731e+03 8 2.00930545e+03 4.70578139e+03 -3.84352303e+03 | 2.00930545e+03 4.70578139e+03 -3.84352303e+03 9 -2.32734292e+03 -2.53665169e+03 -1.11228306e+03 | -2.32734292e+03 -2.53665169e+03 -1.11228306e+03 10 -6.40613730e+02 9.20118914e+02 8.86458785e+02 | -6.40613730e+02 9.20118914e+02 8.86458785e+02 11 9.58651201e+02 -3.08924862e+03 4.06934731e+03 | 9.58651201e+02 -3.08924862e+03 4.06934731e+03 12 2.00930545e+03 4.70578139e+03 -3.84352303e+03 | 2.00930545e+03 4.70578139e+03 -3.84352303e+03 13 -2.32734292e+03 -2.53665169e+03 -1.11228306e+03 | -2.32734292e+03 -2.53665169e+03 -1.11228306e+03 14 -6.40613730e+02 9.20118914e+02 8.86458785e+02 | -6.40613730e+02 9.20118914e+02 8.86458785e+02 15 9.58651201e+02 -3.08924862e+03 4.06934731e+03 | 9.58651201e+02 -3.08924862e+03 4.06934731e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 9634.78308502541 2^p V(r_1,...,r_N) = 9634.78308502538 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.79637255e+03 -3.69055960e+03 1.01955273e+03 | 1.79637255e+03 -3.69055960e+03 1.01955273e+03 1 -1.66145983e+03 3.99130801e+03 1.30963344e+03 | -1.66145983e+03 3.99130801e+03 1.30963344e+03 2 5.77061152e+03 -8.13161673e+03 -1.03075499e+03 | 5.77061152e+03 -8.13161673e+03 -1.03075499e+03 3 -5.90552424e+03 7.83086832e+03 -1.29843118e+03 | -5.90552424e+03 7.83086832e+03 -1.29843118e+03 4 1.79637255e+03 -3.69055960e+03 1.01955273e+03 | 1.79637255e+03 -3.69055960e+03 1.01955273e+03 5 -1.66145983e+03 3.99130801e+03 1.30963344e+03 | -1.66145983e+03 3.99130801e+03 1.30963344e+03 6 5.77061152e+03 -8.13161673e+03 -1.03075499e+03 | 5.77061152e+03 -8.13161673e+03 -1.03075499e+03 7 -5.90552424e+03 7.83086832e+03 -1.29843118e+03 | -5.90552424e+03 7.83086832e+03 -1.29843118e+03 8 1.79637255e+03 -3.69055960e+03 1.01955273e+03 | 1.79637255e+03 -3.69055960e+03 1.01955273e+03 9 -1.66145983e+03 3.99130801e+03 1.30963344e+03 | -1.66145983e+03 3.99130801e+03 1.30963344e+03 10 5.77061152e+03 -8.13161673e+03 -1.03075499e+03 | 5.77061152e+03 -8.13161673e+03 -1.03075499e+03 11 -5.90552424e+03 7.83086832e+03 -1.29843118e+03 | -5.90552424e+03 7.83086832e+03 -1.29843118e+03 12 1.79637255e+03 -3.69055960e+03 1.01955273e+03 | 1.79637255e+03 -3.69055960e+03 1.01955273e+03 13 -1.66145983e+03 3.99130801e+03 1.30963344e+03 | -1.66145983e+03 3.99130801e+03 1.30963344e+03 14 5.77061152e+03 -8.13161673e+03 -1.03075499e+03 | 5.77061152e+03 -8.13161673e+03 -1.03075499e+03 15 -5.90552424e+03 7.83086832e+03 -1.29843118e+03 | -5.90552424e+03 7.83086832e+03 -1.29843118e+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)) = 6437.771588002679 2^p V(r_1,...,r_N) = 6437.77158800267 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.18702443e+03 -4.49742258e+03 -7.03094226e+03 | -6.18702443e+03 -4.49742258e+03 -7.03094226e+03 1 5.45013738e+03 4.21578028e+03 -5.99385278e+03 | 5.45013738e+03 4.21578028e+03 -5.99385278e+03 2 7.10195158e+03 -3.34023479e+03 5.74676617e+03 | 7.10195158e+03 -3.34023479e+03 5.74676617e+03 3 -6.36506453e+03 3.62187709e+03 7.27802887e+03 | -6.36506453e+03 3.62187709e+03 7.27802887e+03 4 -6.18702443e+03 -4.49742258e+03 -7.03094226e+03 | -6.18702443e+03 -4.49742258e+03 -7.03094226e+03 5 5.45013738e+03 4.21578028e+03 -5.99385278e+03 | 5.45013738e+03 4.21578028e+03 -5.99385278e+03 6 7.10195158e+03 -3.34023479e+03 5.74676617e+03 | 7.10195158e+03 -3.34023479e+03 5.74676617e+03 7 -6.36506453e+03 3.62187709e+03 7.27802887e+03 | -6.36506453e+03 3.62187709e+03 7.27802887e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 26080.29911598549 2^p V(r_1,...,r_N) = 26080.299115985446 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.97486175e+03 -8.34496504e+03 -4.88812654e+03 | -5.97486175e+03 -8.34496504e+03 -4.88812654e+03 1 8.91993855e+03 5.96678329e+03 -4.39675027e+03 | 8.91993855e+03 5.96678329e+03 -4.39675027e+03 2 1.78719362e+04 -1.90981898e+04 3.98836910e+03 | 1.78719362e+04 -1.90981898e+04 3.98836910e+03 3 -2.08170130e+04 2.14763715e+04 5.29650772e+03 | -2.08170130e+04 2.14763715e+04 5.29650772e+03 4 -5.97486175e+03 -8.34496504e+03 -4.88812654e+03 | -5.97486175e+03 -8.34496504e+03 -4.88812654e+03 5 8.91993855e+03 5.96678329e+03 -4.39675027e+03 | 8.91993855e+03 5.96678329e+03 -4.39675027e+03 6 1.78719362e+04 -1.90981898e+04 3.98836910e+03 | 1.78719362e+04 -1.90981898e+04 3.98836910e+03 7 -2.08170130e+04 2.14763715e+04 5.29650772e+03 | -2.08170130e+04 2.14763715e+04 5.29650772e+03 8 -5.97486175e+03 -8.34496504e+03 -4.88812654e+03 | -5.97486175e+03 -8.34496504e+03 -4.88812654e+03 9 8.91993855e+03 5.96678329e+03 -4.39675027e+03 | 8.91993855e+03 5.96678329e+03 -4.39675027e+03 10 1.78719362e+04 -1.90981898e+04 3.98836910e+03 | 1.78719362e+04 -1.90981898e+04 3.98836910e+03 11 -2.08170130e+04 2.14763715e+04 5.29650772e+03 | -2.08170130e+04 2.14763715e+04 5.29650772e+03 12 -5.97486175e+03 -8.34496504e+03 -4.88812654e+03 | -5.97486175e+03 -8.34496504e+03 -4.88812654e+03 13 8.91993855e+03 5.96678329e+03 -4.39675027e+03 | 8.91993855e+03 5.96678329e+03 -4.39675027e+03 14 1.78719362e+04 -1.90981898e+04 3.98836910e+03 | 1.78719362e+04 -1.90981898e+04 3.98836910e+03 15 -2.08170130e+04 2.14763715e+04 5.29650772e+03 | -2.08170130e+04 2.14763715e+04 5.29650772e+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)) = 3590.4993906493332 2^p V(r_1,...,r_N) = 3590.4993906493382 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.11294696e+03 -8.20678604e+02 -5.02845186e+03 | -6.11294696e+03 -8.20678604e+02 -5.02845186e+03 1 8.66110616e+02 2.20765755e+03 -2.66009670e+03 | 8.66110616e+02 2.20765755e+03 -2.66009670e+03 2 6.17558861e+03 -1.56452597e+03 6.66324155e+03 | 6.17558861e+03 -1.56452597e+03 6.66324155e+03 3 -9.28752267e+02 1.77547019e+02 1.02530701e+03 | -9.28752267e+02 1.77547019e+02 1.02530701e+03 4 -6.11294696e+03 -8.20678604e+02 -5.02845186e+03 | -6.11294696e+03 -8.20678604e+02 -5.02845186e+03 5 8.66110616e+02 2.20765755e+03 -2.66009670e+03 | 8.66110616e+02 2.20765755e+03 -2.66009670e+03 6 6.17558861e+03 -1.56452597e+03 6.66324155e+03 | 6.17558861e+03 -1.56452597e+03 6.66324155e+03 7 -9.28752267e+02 1.77547019e+02 1.02530701e+03 | -9.28752267e+02 1.77547019e+02 1.02530701e+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)) = 717.419349443782 2^p V(r_1,...,r_N) = 717.4193494437827 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.98218584e+02 -6.32864642e+02 -3.17536622e+02 | -3.98218584e+02 -6.32864642e+02 -3.17536622e+02 1 3.66135205e+02 1.11551975e+03 -3.55754456e+02 | 3.66135205e+02 1.11551975e+03 -3.55754456e+02 2 3.63172386e+02 -1.05200245e+03 3.06916416e+02 | 3.63172386e+02 -1.05200245e+03 3.06916416e+02 3 -3.31089007e+02 5.69347335e+02 3.66374661e+02 | -3.31089007e+02 5.69347335e+02 3.66374661e+02 4 -3.98218584e+02 -6.32864642e+02 -3.17536622e+02 | -3.98218584e+02 -6.32864642e+02 -3.17536622e+02 5 3.66135205e+02 1.11551975e+03 -3.55754456e+02 | 3.66135205e+02 1.11551975e+03 -3.55754456e+02 6 3.63172386e+02 -1.05200245e+03 3.06916416e+02 | 3.63172386e+02 -1.05200245e+03 3.06916416e+02 7 -3.31089007e+02 5.69347335e+02 3.66374661e+02 | -3.31089007e+02 5.69347335e+02 3.66374661e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 14046.872138488023 2^p V(r_1,...,r_N) = 14046.872138487743 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.23735146e+03 -4.34714496e+03 5.33205113e+03 | 1.23735146e+03 -4.34714496e+03 5.33205113e+03 1 2.80414815e+02 1.32433413e+03 7.16930757e+02 | 2.80414815e+02 1.32433413e+03 7.16930757e+02 2 -1.57361894e+03 -1.17857546e+03 -2.33706534e+03 | -1.57361894e+03 -1.17857546e+03 -2.33706534e+03 3 5.58526628e+01 4.20138629e+03 -3.71191655e+03 | 5.58526628e+01 4.20138629e+03 -3.71191655e+03 4 1.23735146e+03 -4.34714496e+03 5.33205113e+03 | 1.23735146e+03 -4.34714496e+03 5.33205113e+03 5 2.80414815e+02 1.32433413e+03 7.16930757e+02 | 2.80414815e+02 1.32433413e+03 7.16930757e+02 6 -1.57361894e+03 -1.17857546e+03 -2.33706534e+03 | -1.57361894e+03 -1.17857546e+03 -2.33706534e+03 7 5.58526628e+01 4.20138629e+03 -3.71191655e+03 | 5.58526628e+01 4.20138629e+03 -3.71191655e+03 8 1.23735146e+03 -4.34714496e+03 5.33205113e+03 | 1.23735146e+03 -4.34714496e+03 5.33205113e+03 9 2.80414815e+02 1.32433413e+03 7.16930757e+02 | 2.80414815e+02 1.32433413e+03 7.16930757e+02 10 -1.57361894e+03 -1.17857546e+03 -2.33706534e+03 | -1.57361894e+03 -1.17857546e+03 -2.33706534e+03 11 5.58526628e+01 4.20138629e+03 -3.71191655e+03 | 5.58526628e+01 4.20138629e+03 -3.71191655e+03 12 1.23735146e+03 -4.34714496e+03 5.33205113e+03 | 1.23735146e+03 -4.34714496e+03 5.33205113e+03 13 2.80414815e+02 1.32433413e+03 7.16930757e+02 | 2.80414815e+02 1.32433413e+03 7.16930757e+02 14 -1.57361894e+03 -1.17857546e+03 -2.33706534e+03 | -1.57361894e+03 -1.17857546e+03 -2.33706534e+03 15 5.58526628e+01 4.20138629e+03 -3.71191655e+03 | 5.58526628e+01 4.20138629e+03 -3.71191655e+03 16 1.23735146e+03 -4.34714496e+03 5.33205113e+03 | 1.23735146e+03 -4.34714496e+03 5.33205113e+03 17 2.80414815e+02 1.32433413e+03 7.16930757e+02 | 2.80414815e+02 1.32433413e+03 7.16930757e+02 18 -1.57361894e+03 -1.17857546e+03 -2.33706534e+03 | -1.57361894e+03 -1.17857546e+03 -2.33706534e+03 19 5.58526628e+01 4.20138629e+03 -3.71191655e+03 | 5.58526628e+01 4.20138629e+03 -3.71191655e+03 20 1.23735146e+03 -4.34714496e+03 5.33205113e+03 | 1.23735146e+03 -4.34714496e+03 5.33205113e+03 21 2.80414815e+02 1.32433413e+03 7.16930757e+02 | 2.80414815e+02 1.32433413e+03 7.16930757e+02 22 -1.57361894e+03 -1.17857546e+03 -2.33706534e+03 | -1.57361894e+03 -1.17857546e+03 -2.33706534e+03 23 5.58526628e+01 4.20138629e+03 -3.71191655e+03 | 5.58526628e+01 4.20138629e+03 -3.71191655e+03 24 1.23735146e+03 -4.34714496e+03 5.33205113e+03 | 1.23735146e+03 -4.34714496e+03 5.33205113e+03 25 2.80414815e+02 1.32433413e+03 7.16930757e+02 | 2.80414815e+02 1.32433413e+03 7.16930757e+02 26 -1.57361894e+03 -1.17857546e+03 -2.33706534e+03 | -1.57361894e+03 -1.17857546e+03 -2.33706534e+03 27 5.58526628e+01 4.20138629e+03 -3.71191655e+03 | 5.58526628e+01 4.20138629e+03 -3.71191655e+03 28 1.23735146e+03 -4.34714496e+03 5.33205113e+03 | 1.23735146e+03 -4.34714496e+03 5.33205113e+03 29 2.80414815e+02 1.32433413e+03 7.16930757e+02 | 2.80414815e+02 1.32433413e+03 7.16930757e+02 30 -1.57361894e+03 -1.17857546e+03 -2.33706534e+03 | -1.57361894e+03 -1.17857546e+03 -2.33706534e+03 31 5.58526628e+01 4.20138629e+03 -3.71191655e+03 | 5.58526628e+01 4.20138629e+03 -3.71191655e+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)) = 8984.728585616213 2^p V(r_1,...,r_N) = 8984.728585616189 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.72735114e+02 -3.28980713e+02 -1.52697791e+03 | -9.72735114e+02 -3.28980713e+02 -1.52697791e+03 1 3.66590016e+03 -1.68520478e+02 -4.52645986e+03 | 3.66590016e+03 -1.68520478e+02 -4.52645986e+03 2 4.99027740e+03 5.47734199e+03 2.10054053e+03 | 4.99027740e+03 5.47734199e+03 2.10054053e+03 3 -7.68344245e+03 -4.97984079e+03 3.95289725e+03 | -7.68344245e+03 -4.97984079e+03 3.95289725e+03 4 -9.72735114e+02 -3.28980713e+02 -1.52697791e+03 | -9.72735114e+02 -3.28980713e+02 -1.52697791e+03 5 3.66590016e+03 -1.68520478e+02 -4.52645986e+03 | 3.66590016e+03 -1.68520478e+02 -4.52645986e+03 6 4.99027740e+03 5.47734199e+03 2.10054053e+03 | 4.99027740e+03 5.47734199e+03 2.10054053e+03 7 -7.68344245e+03 -4.97984079e+03 3.95289725e+03 | -7.68344245e+03 -4.97984079e+03 3.95289725e+03 8 -9.72735114e+02 -3.28980713e+02 -1.52697791e+03 | -9.72735114e+02 -3.28980713e+02 -1.52697791e+03 9 3.66590016e+03 -1.68520478e+02 -4.52645986e+03 | 3.66590016e+03 -1.68520478e+02 -4.52645986e+03 10 4.99027740e+03 5.47734199e+03 2.10054053e+03 | 4.99027740e+03 5.47734199e+03 2.10054053e+03 11 -7.68344245e+03 -4.97984079e+03 3.95289725e+03 | -7.68344245e+03 -4.97984079e+03 3.95289725e+03 12 -9.72735114e+02 -3.28980713e+02 -1.52697791e+03 | -9.72735114e+02 -3.28980713e+02 -1.52697791e+03 13 3.66590016e+03 -1.68520478e+02 -4.52645986e+03 | 3.66590016e+03 -1.68520478e+02 -4.52645986e+03 14 4.99027740e+03 5.47734199e+03 2.10054053e+03 | 4.99027740e+03 5.47734199e+03 2.10054053e+03 15 -7.68344245e+03 -4.97984079e+03 3.95289725e+03 | -7.68344245e+03 -4.97984079e+03 3.95289725e+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)) = 14074.822612024862 2^p V(r_1,...,r_N) = 14074.822612024787 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.16243058e+03 -4.52915146e+03 2.14104626e+03 | -5.16243058e+03 -4.52915146e+03 2.14104626e+03 1 5.18764614e+03 1.24638904e+04 7.79953631e+03 | 5.18764614e+03 1.24638904e+04 7.79953631e+03 2 2.85721231e+03 -1.04917072e+04 -8.56021337e+03 | 2.85721231e+03 -1.04917072e+04 -8.56021337e+03 3 -2.88242787e+03 2.55696824e+03 -1.38036921e+03 | -2.88242787e+03 2.55696824e+03 -1.38036921e+03 4 -5.16243058e+03 -4.52915146e+03 2.14104626e+03 | -5.16243058e+03 -4.52915146e+03 2.14104626e+03 5 5.18764614e+03 1.24638904e+04 7.79953631e+03 | 5.18764614e+03 1.24638904e+04 7.79953631e+03 6 2.85721231e+03 -1.04917072e+04 -8.56021337e+03 | 2.85721231e+03 -1.04917072e+04 -8.56021337e+03 7 -2.88242787e+03 2.55696824e+03 -1.38036921e+03 | -2.88242787e+03 2.55696824e+03 -1.38036921e+03 8 -5.16243058e+03 -4.52915146e+03 2.14104626e+03 | -5.16243058e+03 -4.52915146e+03 2.14104626e+03 9 5.18764614e+03 1.24638904e+04 7.79953631e+03 | 5.18764614e+03 1.24638904e+04 7.79953631e+03 10 2.85721231e+03 -1.04917072e+04 -8.56021337e+03 | 2.85721231e+03 -1.04917072e+04 -8.56021337e+03 11 -2.88242787e+03 2.55696824e+03 -1.38036921e+03 | -2.88242787e+03 2.55696824e+03 -1.38036921e+03 12 -5.16243058e+03 -4.52915146e+03 2.14104626e+03 | -5.16243058e+03 -4.52915146e+03 2.14104626e+03 13 5.18764614e+03 1.24638904e+04 7.79953631e+03 | 5.18764614e+03 1.24638904e+04 7.79953631e+03 14 2.85721231e+03 -1.04917072e+04 -8.56021337e+03 | 2.85721231e+03 -1.04917072e+04 -8.56021337e+03 15 -2.88242787e+03 2.55696824e+03 -1.38036921e+03 | -2.88242787e+03 2.55696824e+03 -1.38036921e+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)) = 2261.651347991065 2^p V(r_1,...,r_N) = 2261.6513479910654 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.24026220e+03 -1.08918182e+03 -1.89840449e+03 | 1.24026220e+03 -1.08918182e+03 -1.89840449e+03 1 -1.22966624e+03 1.47495410e+03 -2.01277656e+03 | -1.22966624e+03 1.47495410e+03 -2.01277656e+03 2 -2.16255603e+03 -2.26652632e+03 1.97386184e+03 | -2.16255603e+03 -2.26652632e+03 1.97386184e+03 3 2.15196008e+03 1.88075404e+03 1.93731922e+03 | 2.15196008e+03 1.88075404e+03 1.93731922e+03 4 1.24026220e+03 -1.08918182e+03 -1.89840449e+03 | 1.24026220e+03 -1.08918182e+03 -1.89840449e+03 5 -1.22966624e+03 1.47495410e+03 -2.01277656e+03 | -1.22966624e+03 1.47495410e+03 -2.01277656e+03 6 -2.16255603e+03 -2.26652632e+03 1.97386184e+03 | -2.16255603e+03 -2.26652632e+03 1.97386184e+03 7 2.15196008e+03 1.88075404e+03 1.93731922e+03 | 2.15196008e+03 1.88075404e+03 1.93731922e+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)) = 7570.521560004239 2^p V(r_1,...,r_N) = 7570.521560004192 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.16512243e+03 1.48958737e+03 -4.91056332e+02 | -3.16512243e+03 1.48958737e+03 -4.91056332e+02 1 4.06564119e+03 -2.51347531e+03 -9.69386258e+02 | 4.06564119e+03 -2.51347531e+03 -9.69386258e+02 2 2.22028931e+03 1.76565894e+03 -5.41374840e+02 | 2.22028931e+03 1.76565894e+03 -5.41374840e+02 3 -3.12080807e+03 -7.41770990e+02 2.00181743e+03 | -3.12080807e+03 -7.41770990e+02 2.00181743e+03 4 -3.16512243e+03 1.48958737e+03 -4.91056332e+02 | -3.16512243e+03 1.48958737e+03 -4.91056332e+02 5 4.06564119e+03 -2.51347531e+03 -9.69386258e+02 | 4.06564119e+03 -2.51347531e+03 -9.69386258e+02 6 2.22028931e+03 1.76565894e+03 -5.41374840e+02 | 2.22028931e+03 1.76565894e+03 -5.41374840e+02 7 -3.12080807e+03 -7.41770990e+02 2.00181743e+03 | -3.12080807e+03 -7.41770990e+02 2.00181743e+03 8 -3.16512243e+03 1.48958737e+03 -4.91056332e+02 | -3.16512243e+03 1.48958737e+03 -4.91056332e+02 9 4.06564119e+03 -2.51347531e+03 -9.69386258e+02 | 4.06564119e+03 -2.51347531e+03 -9.69386258e+02 10 2.22028931e+03 1.76565894e+03 -5.41374840e+02 | 2.22028931e+03 1.76565894e+03 -5.41374840e+02 11 -3.12080807e+03 -7.41770990e+02 2.00181743e+03 | -3.12080807e+03 -7.41770990e+02 2.00181743e+03 12 -3.16512243e+03 1.48958737e+03 -4.91056332e+02 | -3.16512243e+03 1.48958737e+03 -4.91056332e+02 13 4.06564119e+03 -2.51347531e+03 -9.69386258e+02 | 4.06564119e+03 -2.51347531e+03 -9.69386258e+02 14 2.22028931e+03 1.76565894e+03 -5.41374840e+02 | 2.22028931e+03 1.76565894e+03 -5.41374840e+02 15 -3.12080807e+03 -7.41770990e+02 2.00181743e+03 | -3.12080807e+03 -7.41770990e+02 2.00181743e+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)) = 29246.308751788165 2^p V(r_1,...,r_N) = 29246.308751788176 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.17313097e+04 -2.22329470e+04 -3.93012985e+03 | -2.17313097e+04 -2.22329470e+04 -3.93012985e+03 1 2.44171827e+04 2.36941626e+04 -7.67541378e+03 | 2.44171827e+04 2.36941626e+04 -7.67541378e+03 2 6.58852981e+04 -5.46679002e+04 2.71679251e+03 | 6.58852981e+04 -5.46679002e+04 2.71679251e+03 3 -6.85711711e+04 5.32066846e+04 8.88875111e+03 | -6.85711711e+04 5.32066846e+04 8.88875111e+03 4 -2.17313097e+04 -2.22329470e+04 -3.93012985e+03 | -2.17313097e+04 -2.22329470e+04 -3.93012985e+03 5 2.44171827e+04 2.36941626e+04 -7.67541378e+03 | 2.44171827e+04 2.36941626e+04 -7.67541378e+03 6 6.58852981e+04 -5.46679002e+04 2.71679251e+03 | 6.58852981e+04 -5.46679002e+04 2.71679251e+03 7 -6.85711711e+04 5.32066846e+04 8.88875111e+03 | -6.85711711e+04 5.32066846e+04 8.88875111e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2154.182209351072 2^p V(r_1,...,r_N) = 2154.18220935107 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.11848813e+03 -1.47861212e+03 -4.28999602e+02 | -2.11848813e+03 -1.47861212e+03 -4.28999602e+02 1 1.48480886e+03 1.21302016e+03 8.50233042e+02 | 1.48480886e+03 1.21302016e+03 8.50233042e+02 2 2.01469190e+03 -1.29539108e+03 4.52782791e+02 | 2.01469190e+03 -1.29539108e+03 4.52782791e+02 3 -1.38101263e+03 1.56098303e+03 -8.74016231e+02 | -1.38101263e+03 1.56098303e+03 -8.74016231e+02 4 -2.11848813e+03 -1.47861212e+03 -4.28999602e+02 | -2.11848813e+03 -1.47861212e+03 -4.28999602e+02 5 1.48480886e+03 1.21302016e+03 8.50233042e+02 | 1.48480886e+03 1.21302016e+03 8.50233042e+02 6 2.01469190e+03 -1.29539108e+03 4.52782791e+02 | 2.01469190e+03 -1.29539108e+03 4.52782791e+02 7 -1.38101263e+03 1.56098303e+03 -8.74016231e+02 | -1.38101263e+03 1.56098303e+03 -8.74016231e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 16786.931106447013 2^p V(r_1,...,r_N) = 16786.931106446922 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.81402483e+03 4.44192714e+03 -1.60712099e+03 | 3.81402483e+03 4.44192714e+03 -1.60712099e+03 1 -4.00416438e+03 -6.44606245e+03 -2.02065905e+03 | -4.00416438e+03 -6.44606245e+03 -2.02065905e+03 2 1.67008982e+03 1.60261791e+02 2.57039166e+03 | 1.67008982e+03 1.60261791e+02 2.57039166e+03 3 -1.47995027e+03 1.84387352e+03 1.05738837e+03 | -1.47995027e+03 1.84387352e+03 1.05738837e+03 4 3.81402483e+03 4.44192714e+03 -1.60712099e+03 | 3.81402483e+03 4.44192714e+03 -1.60712099e+03 5 -4.00416438e+03 -6.44606245e+03 -2.02065905e+03 | -4.00416438e+03 -6.44606245e+03 -2.02065905e+03 6 1.67008982e+03 1.60261791e+02 2.57039166e+03 | 1.67008982e+03 1.60261791e+02 2.57039166e+03 7 -1.47995027e+03 1.84387352e+03 1.05738837e+03 | -1.47995027e+03 1.84387352e+03 1.05738837e+03 8 3.81402483e+03 4.44192714e+03 -1.60712099e+03 | 3.81402483e+03 4.44192714e+03 -1.60712099e+03 9 -4.00416438e+03 -6.44606245e+03 -2.02065905e+03 | -4.00416438e+03 -6.44606245e+03 -2.02065905e+03 10 1.67008982e+03 1.60261791e+02 2.57039166e+03 | 1.67008982e+03 1.60261791e+02 2.57039166e+03 11 -1.47995027e+03 1.84387352e+03 1.05738837e+03 | -1.47995027e+03 1.84387352e+03 1.05738837e+03 12 3.81402483e+03 4.44192714e+03 -1.60712099e+03 | 3.81402483e+03 4.44192714e+03 -1.60712099e+03 13 -4.00416438e+03 -6.44606245e+03 -2.02065905e+03 | -4.00416438e+03 -6.44606245e+03 -2.02065905e+03 14 1.67008982e+03 1.60261791e+02 2.57039166e+03 | 1.67008982e+03 1.60261791e+02 2.57039166e+03 15 -1.47995027e+03 1.84387352e+03 1.05738837e+03 | -1.47995027e+03 1.84387352e+03 1.05738837e+03 16 3.81402483e+03 4.44192714e+03 -1.60712099e+03 | 3.81402483e+03 4.44192714e+03 -1.60712099e+03 17 -4.00416438e+03 -6.44606245e+03 -2.02065905e+03 | -4.00416438e+03 -6.44606245e+03 -2.02065905e+03 18 1.67008982e+03 1.60261791e+02 2.57039166e+03 | 1.67008982e+03 1.60261791e+02 2.57039166e+03 19 -1.47995027e+03 1.84387352e+03 1.05738837e+03 | -1.47995027e+03 1.84387352e+03 1.05738837e+03 20 3.81402483e+03 4.44192714e+03 -1.60712099e+03 | 3.81402483e+03 4.44192714e+03 -1.60712099e+03 21 -4.00416438e+03 -6.44606245e+03 -2.02065905e+03 | -4.00416438e+03 -6.44606245e+03 -2.02065905e+03 22 1.67008982e+03 1.60261791e+02 2.57039166e+03 | 1.67008982e+03 1.60261791e+02 2.57039166e+03 23 -1.47995027e+03 1.84387352e+03 1.05738837e+03 | -1.47995027e+03 1.84387352e+03 1.05738837e+03 24 3.81402483e+03 4.44192714e+03 -1.60712099e+03 | 3.81402483e+03 4.44192714e+03 -1.60712099e+03 25 -4.00416438e+03 -6.44606245e+03 -2.02065905e+03 | -4.00416438e+03 -6.44606245e+03 -2.02065905e+03 26 1.67008982e+03 1.60261791e+02 2.57039166e+03 | 1.67008982e+03 1.60261791e+02 2.57039166e+03 27 -1.47995027e+03 1.84387352e+03 1.05738837e+03 | -1.47995027e+03 1.84387352e+03 1.05738837e+03 28 3.81402483e+03 4.44192714e+03 -1.60712099e+03 | 3.81402483e+03 4.44192714e+03 -1.60712099e+03 29 -4.00416438e+03 -6.44606245e+03 -2.02065905e+03 | -4.00416438e+03 -6.44606245e+03 -2.02065905e+03 30 1.67008982e+03 1.60261791e+02 2.57039166e+03 | 1.67008982e+03 1.60261791e+02 2.57039166e+03 31 -1.47995027e+03 1.84387352e+03 1.05738837e+03 | -1.47995027e+03 1.84387352e+03 1.05738837e+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)) = 6621.202432754007 2^p V(r_1,...,r_N) = 6621.202432754074 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.03417167e+03 2.62254370e+02 -5.88563461e+03 | 5.03417167e+03 2.62254370e+02 -5.88563461e+03 1 -1.16377504e+03 -6.52244743e+02 -1.36497781e+03 | -1.16377504e+03 -6.52244743e+02 -1.36497781e+03 2 -5.34655552e+03 -7.60561780e+01 6.04372102e+03 | -5.34655552e+03 -7.60561780e+01 6.04372102e+03 3 1.47615889e+03 4.66046551e+02 1.20689141e+03 | 1.47615889e+03 4.66046551e+02 1.20689141e+03 4 5.03417167e+03 2.62254370e+02 -5.88563461e+03 | 5.03417167e+03 2.62254370e+02 -5.88563461e+03 5 -1.16377504e+03 -6.52244743e+02 -1.36497781e+03 | -1.16377504e+03 -6.52244743e+02 -1.36497781e+03 6 -5.34655552e+03 -7.60561780e+01 6.04372102e+03 | -5.34655552e+03 -7.60561780e+01 6.04372102e+03 7 1.47615889e+03 4.66046551e+02 1.20689141e+03 | 1.47615889e+03 4.66046551e+02 1.20689141e+03 8 5.03417167e+03 2.62254370e+02 -5.88563461e+03 | 5.03417167e+03 2.62254370e+02 -5.88563461e+03 9 -1.16377504e+03 -6.52244743e+02 -1.36497781e+03 | -1.16377504e+03 -6.52244743e+02 -1.36497781e+03 10 -5.34655552e+03 -7.60561780e+01 6.04372102e+03 | -5.34655552e+03 -7.60561780e+01 6.04372102e+03 11 1.47615889e+03 4.66046551e+02 1.20689141e+03 | 1.47615889e+03 4.66046551e+02 1.20689141e+03 12 5.03417167e+03 2.62254370e+02 -5.88563461e+03 | 5.03417167e+03 2.62254370e+02 -5.88563461e+03 13 -1.16377504e+03 -6.52244743e+02 -1.36497781e+03 | -1.16377504e+03 -6.52244743e+02 -1.36497781e+03 14 -5.34655552e+03 -7.60561780e+01 6.04372102e+03 | -5.34655552e+03 -7.60561780e+01 6.04372102e+03 15 1.47615889e+03 4.66046551e+02 1.20689141e+03 | 1.47615889e+03 4.66046551e+02 1.20689141e+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)) = 4986.622291314077 2^p V(r_1,...,r_N) = 4986.622291314115 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.42913863e+03 -2.90898676e+03 3.55109860e+02 | 2.42913863e+03 -2.90898676e+03 3.55109860e+02 1 -1.98364118e+03 2.68244442e+03 -4.04439967e+02 | -1.98364118e+03 2.68244442e+03 -4.04439967e+02 2 -1.09683636e+03 -1.59748663e+03 8.52666933e+02 | -1.09683636e+03 -1.59748663e+03 8.52666933e+02 3 6.51338908e+02 1.82402897e+03 -8.03336826e+02 | 6.51338908e+02 1.82402897e+03 -8.03336826e+02 4 2.42913863e+03 -2.90898676e+03 3.55109860e+02 | 2.42913863e+03 -2.90898676e+03 3.55109860e+02 5 -1.98364118e+03 2.68244442e+03 -4.04439967e+02 | -1.98364118e+03 2.68244442e+03 -4.04439967e+02 6 -1.09683636e+03 -1.59748663e+03 8.52666933e+02 | -1.09683636e+03 -1.59748663e+03 8.52666933e+02 7 6.51338908e+02 1.82402897e+03 -8.03336826e+02 | 6.51338908e+02 1.82402897e+03 -8.03336826e+02 8 2.42913863e+03 -2.90898676e+03 3.55109860e+02 | 2.42913863e+03 -2.90898676e+03 3.55109860e+02 9 -1.98364118e+03 2.68244442e+03 -4.04439967e+02 | -1.98364118e+03 2.68244442e+03 -4.04439967e+02 10 -1.09683636e+03 -1.59748663e+03 8.52666933e+02 | -1.09683636e+03 -1.59748663e+03 8.52666933e+02 11 6.51338908e+02 1.82402897e+03 -8.03336826e+02 | 6.51338908e+02 1.82402897e+03 -8.03336826e+02 12 2.42913863e+03 -2.90898676e+03 3.55109860e+02 | 2.42913863e+03 -2.90898676e+03 3.55109860e+02 13 -1.98364118e+03 2.68244442e+03 -4.04439967e+02 | -1.98364118e+03 2.68244442e+03 -4.04439967e+02 14 -1.09683636e+03 -1.59748663e+03 8.52666933e+02 | -1.09683636e+03 -1.59748663e+03 8.52666933e+02 15 6.51338908e+02 1.82402897e+03 -8.03336826e+02 | 6.51338908e+02 1.82402897e+03 -8.03336826e+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)) = 1350.1478888190607 2^p V(r_1,...,r_N) = 1350.1478888190616 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.12333903e+03 -1.40256383e+03 -1.31094527e+03 | -2.12333903e+03 -1.40256383e+03 -1.31094527e+03 1 1.30906064e+03 1.65960938e+03 -3.65722677e+02 | 1.30906064e+03 1.65960938e+03 -3.65722677e+02 2 1.33115070e+03 -9.28931056e+02 1.31068932e+03 | 1.33115070e+03 -9.28931056e+02 1.31068932e+03 3 -5.16872300e+02 6.71885510e+02 3.65978626e+02 | -5.16872300e+02 6.71885510e+02 3.65978626e+02 4 -2.12333903e+03 -1.40256383e+03 -1.31094527e+03 | -2.12333903e+03 -1.40256383e+03 -1.31094527e+03 5 1.30906064e+03 1.65960938e+03 -3.65722677e+02 | 1.30906064e+03 1.65960938e+03 -3.65722677e+02 6 1.33115070e+03 -9.28931056e+02 1.31068932e+03 | 1.33115070e+03 -9.28931056e+02 1.31068932e+03 7 -5.16872300e+02 6.71885510e+02 3.65978626e+02 | -5.16872300e+02 6.71885510e+02 3.65978626e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 3848.2138148387626 2^p V(r_1,...,r_N) = 3848.2138148387835 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.25068190e+02 1.67851154e+03 1.71387280e+03 | -8.25068190e+02 1.67851154e+03 1.71387280e+03 1 2.19888850e+03 -1.75497941e+02 1.70548169e+03 | 2.19888850e+03 -1.75497941e+02 1.70548169e+03 2 5.73422327e+02 -2.34503861e+02 -7.57622557e+02 | 5.73422327e+02 -2.34503861e+02 -7.57622557e+02 3 -1.94724264e+03 -1.26850974e+03 -2.66173193e+03 | -1.94724264e+03 -1.26850974e+03 -2.66173193e+03 4 -8.25068190e+02 1.67851154e+03 1.71387280e+03 | -8.25068190e+02 1.67851154e+03 1.71387280e+03 5 2.19888850e+03 -1.75497941e+02 1.70548169e+03 | 2.19888850e+03 -1.75497941e+02 1.70548169e+03 6 5.73422327e+02 -2.34503861e+02 -7.57622557e+02 | 5.73422327e+02 -2.34503861e+02 -7.57622557e+02 7 -1.94724264e+03 -1.26850974e+03 -2.66173193e+03 | -1.94724264e+03 -1.26850974e+03 -2.66173193e+03 8 -8.25068190e+02 1.67851154e+03 1.71387280e+03 | -8.25068190e+02 1.67851154e+03 1.71387280e+03 9 2.19888850e+03 -1.75497941e+02 1.70548169e+03 | 2.19888850e+03 -1.75497941e+02 1.70548169e+03 10 5.73422327e+02 -2.34503861e+02 -7.57622557e+02 | 5.73422327e+02 -2.34503861e+02 -7.57622557e+02 11 -1.94724264e+03 -1.26850974e+03 -2.66173193e+03 | -1.94724264e+03 -1.26850974e+03 -2.66173193e+03 12 -8.25068190e+02 1.67851154e+03 1.71387280e+03 | -8.25068190e+02 1.67851154e+03 1.71387280e+03 13 2.19888850e+03 -1.75497941e+02 1.70548169e+03 | 2.19888850e+03 -1.75497941e+02 1.70548169e+03 14 5.73422327e+02 -2.34503861e+02 -7.57622557e+02 | 5.73422327e+02 -2.34503861e+02 -7.57622557e+02 15 -1.94724264e+03 -1.26850974e+03 -2.66173193e+03 | -1.94724264e+03 -1.26850974e+03 -2.66173193e+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)) = 4402.896250397733 2^p V(r_1,...,r_N) = 4402.896250397735 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.64663617e+03 -5.40681798e+03 -3.42817502e+03 | -3.64663617e+03 -5.40681798e+03 -3.42817502e+03 1 6.56931541e+03 4.56102336e+03 -3.55497124e+03 | 6.56931541e+03 4.56102336e+03 -3.55497124e+03 2 1.87510725e+03 -1.47460122e+03 2.10628167e+03 | 1.87510725e+03 -1.47460122e+03 2.10628167e+03 3 -4.79778649e+03 2.32039585e+03 4.87686459e+03 | -4.79778649e+03 2.32039585e+03 4.87686459e+03 4 -3.64663617e+03 -5.40681798e+03 -3.42817502e+03 | -3.64663617e+03 -5.40681798e+03 -3.42817502e+03 5 6.56931541e+03 4.56102336e+03 -3.55497124e+03 | 6.56931541e+03 4.56102336e+03 -3.55497124e+03 6 1.87510725e+03 -1.47460122e+03 2.10628167e+03 | 1.87510725e+03 -1.47460122e+03 2.10628167e+03 7 -4.79778649e+03 2.32039585e+03 4.87686459e+03 | -4.79778649e+03 2.32039585e+03 4.87686459e+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)) = 1244.605655477991 2^p V(r_1,...,r_N) = 1244.605655477991 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.40380409e+03 -4.70328352e+02 6.09775741e+02 | -1.40380409e+03 -4.70328352e+02 6.09775741e+02 1 5.45881587e+02 2.66480649e+02 -2.45709179e+02 | 5.45881587e+02 2.66480649e+02 -2.45709179e+02 2 1.73988980e+03 -9.19183446e+02 -7.31959138e+02 | 1.73988980e+03 -9.19183446e+02 -7.31959138e+02 3 -8.81967295e+02 1.12303115e+03 3.67892577e+02 | -8.81967295e+02 1.12303115e+03 3.67892577e+02 4 -1.40380409e+03 -4.70328352e+02 6.09775741e+02 | -1.40380409e+03 -4.70328352e+02 6.09775741e+02 5 5.45881587e+02 2.66480649e+02 -2.45709179e+02 | 5.45881587e+02 2.66480649e+02 -2.45709179e+02 6 1.73988980e+03 -9.19183446e+02 -7.31959138e+02 | 1.73988980e+03 -9.19183446e+02 -7.31959138e+02 7 -8.81967295e+02 1.12303115e+03 3.67892577e+02 | -8.81967295e+02 1.12303115e+03 3.67892577e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 87356.60564481496 2^p V(r_1,...,r_N) = 87356.60564481375 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.12499991e+03 1.34281501e+04 -1.50416135e+04 | 9.12499991e+03 1.34281501e+04 -1.50416135e+04 1 -2.21759059e+04 -4.40580643e+02 -1.94045266e+04 | -2.21759059e+04 -4.40580643e+02 -1.94045266e+04 2 -1.74434935e+04 -1.59232660e+04 9.57390598e+03 | -1.74434935e+04 -1.59232660e+04 9.57390598e+03 3 3.04943995e+04 2.93569656e+03 2.48722341e+04 | 3.04943995e+04 2.93569656e+03 2.48722341e+04 4 9.12499991e+03 1.34281501e+04 -1.50416135e+04 | 9.12499991e+03 1.34281501e+04 -1.50416135e+04 5 -2.21759059e+04 -4.40580643e+02 -1.94045266e+04 | -2.21759059e+04 -4.40580643e+02 -1.94045266e+04 6 -1.74434935e+04 -1.59232660e+04 9.57390598e+03 | -1.74434935e+04 -1.59232660e+04 9.57390598e+03 7 3.04943995e+04 2.93569656e+03 2.48722341e+04 | 3.04943995e+04 2.93569656e+03 2.48722341e+04 8 9.12499991e+03 1.34281501e+04 -1.50416135e+04 | 9.12499991e+03 1.34281501e+04 -1.50416135e+04 9 -2.21759059e+04 -4.40580643e+02 -1.94045266e+04 | -2.21759059e+04 -4.40580643e+02 -1.94045266e+04 10 -1.74434935e+04 -1.59232660e+04 9.57390598e+03 | -1.74434935e+04 -1.59232660e+04 9.57390598e+03 11 3.04943995e+04 2.93569656e+03 2.48722341e+04 | 3.04943995e+04 2.93569656e+03 2.48722341e+04 12 9.12499991e+03 1.34281501e+04 -1.50416135e+04 | 9.12499991e+03 1.34281501e+04 -1.50416135e+04 13 -2.21759059e+04 -4.40580643e+02 -1.94045266e+04 | -2.21759059e+04 -4.40580643e+02 -1.94045266e+04 14 -1.74434935e+04 -1.59232660e+04 9.57390598e+03 | -1.74434935e+04 -1.59232660e+04 9.57390598e+03 15 3.04943995e+04 2.93569656e+03 2.48722341e+04 | 3.04943995e+04 2.93569656e+03 2.48722341e+04 16 9.12499991e+03 1.34281501e+04 -1.50416135e+04 | 9.12499991e+03 1.34281501e+04 -1.50416135e+04 17 -2.21759059e+04 -4.40580643e+02 -1.94045266e+04 | -2.21759059e+04 -4.40580643e+02 -1.94045266e+04 18 -1.74434935e+04 -1.59232660e+04 9.57390598e+03 | -1.74434935e+04 -1.59232660e+04 9.57390598e+03 19 3.04943995e+04 2.93569656e+03 2.48722341e+04 | 3.04943995e+04 2.93569656e+03 2.48722341e+04 20 9.12499991e+03 1.34281501e+04 -1.50416135e+04 | 9.12499991e+03 1.34281501e+04 -1.50416135e+04 21 -2.21759059e+04 -4.40580643e+02 -1.94045266e+04 | -2.21759059e+04 -4.40580643e+02 -1.94045266e+04 22 -1.74434935e+04 -1.59232660e+04 9.57390598e+03 | -1.74434935e+04 -1.59232660e+04 9.57390598e+03 23 3.04943995e+04 2.93569656e+03 2.48722341e+04 | 3.04943995e+04 2.93569656e+03 2.48722341e+04 24 9.12499991e+03 1.34281501e+04 -1.50416135e+04 | 9.12499991e+03 1.34281501e+04 -1.50416135e+04 25 -2.21759059e+04 -4.40580643e+02 -1.94045266e+04 | -2.21759059e+04 -4.40580643e+02 -1.94045266e+04 26 -1.74434935e+04 -1.59232660e+04 9.57390598e+03 | -1.74434935e+04 -1.59232660e+04 9.57390598e+03 27 3.04943995e+04 2.93569656e+03 2.48722341e+04 | 3.04943995e+04 2.93569656e+03 2.48722341e+04 28 9.12499991e+03 1.34281501e+04 -1.50416135e+04 | 9.12499991e+03 1.34281501e+04 -1.50416135e+04 29 -2.21759059e+04 -4.40580643e+02 -1.94045266e+04 | -2.21759059e+04 -4.40580643e+02 -1.94045266e+04 30 -1.74434935e+04 -1.59232660e+04 9.57390598e+03 | -1.74434935e+04 -1.59232660e+04 9.57390598e+03 31 3.04943995e+04 2.93569656e+03 2.48722341e+04 | 3.04943995e+04 2.93569656e+03 2.48722341e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 31124.03741727123 2^p V(r_1,...,r_N) = 31124.03741727152 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.83498718e+04 -1.84662951e+04 -1.14292226e+04 | -2.83498718e+04 -1.84662951e+04 -1.14292226e+04 1 2.17181821e+04 2.38748537e+04 -8.02882396e+03 | 2.17181821e+04 2.38748537e+04 -8.02882396e+03 2 8.70734233e+03 -9.47461035e+03 1.48870184e+04 | 8.70734233e+03 -9.47461035e+03 1.48870184e+04 3 -2.07565270e+03 4.06605181e+03 4.57102823e+03 | -2.07565270e+03 4.06605181e+03 4.57102823e+03 4 -2.83498718e+04 -1.84662951e+04 -1.14292226e+04 | -2.83498718e+04 -1.84662951e+04 -1.14292226e+04 5 2.17181821e+04 2.38748537e+04 -8.02882396e+03 | 2.17181821e+04 2.38748537e+04 -8.02882396e+03 6 8.70734233e+03 -9.47461035e+03 1.48870184e+04 | 8.70734233e+03 -9.47461035e+03 1.48870184e+04 7 -2.07565270e+03 4.06605181e+03 4.57102823e+03 | -2.07565270e+03 4.06605181e+03 4.57102823e+03 8 -2.83498718e+04 -1.84662951e+04 -1.14292226e+04 | -2.83498718e+04 -1.84662951e+04 -1.14292226e+04 9 2.17181821e+04 2.38748537e+04 -8.02882396e+03 | 2.17181821e+04 2.38748537e+04 -8.02882396e+03 10 8.70734233e+03 -9.47461035e+03 1.48870184e+04 | 8.70734233e+03 -9.47461035e+03 1.48870184e+04 11 -2.07565270e+03 4.06605181e+03 4.57102823e+03 | -2.07565270e+03 4.06605181e+03 4.57102823e+03 12 -2.83498718e+04 -1.84662951e+04 -1.14292226e+04 | -2.83498718e+04 -1.84662951e+04 -1.14292226e+04 13 2.17181821e+04 2.38748537e+04 -8.02882396e+03 | 2.17181821e+04 2.38748537e+04 -8.02882396e+03 14 8.70734233e+03 -9.47461035e+03 1.48870184e+04 | 8.70734233e+03 -9.47461035e+03 1.48870184e+04 15 -2.07565270e+03 4.06605181e+03 4.57102823e+03 | -2.07565270e+03 4.06605181e+03 4.57102823e+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)) = 20831.46385200041 2^p V(r_1,...,r_N) = 20831.46385200056 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.32508561e+03 -8.10272476e+03 2.08809638e+03 | -2.32508561e+03 -8.10272476e+03 2.08809638e+03 1 5.69290437e+03 8.27958005e+03 8.00393160e+03 | 5.69290437e+03 8.27958005e+03 8.00393160e+03 2 1.72011310e+03 -7.35324181e+03 -3.09169461e+03 | 1.72011310e+03 -7.35324181e+03 -3.09169461e+03 3 -5.08793186e+03 7.17638652e+03 -7.00033338e+03 | -5.08793186e+03 7.17638652e+03 -7.00033338e+03 4 -2.32508561e+03 -8.10272476e+03 2.08809638e+03 | -2.32508561e+03 -8.10272476e+03 2.08809638e+03 5 5.69290437e+03 8.27958005e+03 8.00393160e+03 | 5.69290437e+03 8.27958005e+03 8.00393160e+03 6 1.72011310e+03 -7.35324181e+03 -3.09169461e+03 | 1.72011310e+03 -7.35324181e+03 -3.09169461e+03 7 -5.08793186e+03 7.17638652e+03 -7.00033338e+03 | -5.08793186e+03 7.17638652e+03 -7.00033338e+03 8 -2.32508561e+03 -8.10272476e+03 2.08809638e+03 | -2.32508561e+03 -8.10272476e+03 2.08809638e+03 9 5.69290437e+03 8.27958005e+03 8.00393160e+03 | 5.69290437e+03 8.27958005e+03 8.00393160e+03 10 1.72011310e+03 -7.35324181e+03 -3.09169461e+03 | 1.72011310e+03 -7.35324181e+03 -3.09169461e+03 11 -5.08793186e+03 7.17638652e+03 -7.00033338e+03 | -5.08793186e+03 7.17638652e+03 -7.00033338e+03 12 -2.32508561e+03 -8.10272476e+03 2.08809638e+03 | -2.32508561e+03 -8.10272476e+03 2.08809638e+03 13 5.69290437e+03 8.27958005e+03 8.00393160e+03 | 5.69290437e+03 8.27958005e+03 8.00393160e+03 14 1.72011310e+03 -7.35324181e+03 -3.09169461e+03 | 1.72011310e+03 -7.35324181e+03 -3.09169461e+03 15 -5.08793186e+03 7.17638652e+03 -7.00033338e+03 | -5.08793186e+03 7.17638652e+03 -7.00033338e+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)) = 13434.811937856737 2^p V(r_1,...,r_N) = 13434.811937856726 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.96814584e+04 -2.14924499e+04 -1.40185751e+04 | -1.96814584e+04 -2.14924499e+04 -1.40185751e+04 1 1.44263952e+04 1.46227998e+04 -5.80920989e+03 | 1.44263952e+04 1.46227998e+04 -5.80920989e+03 2 8.05918367e+03 -3.78818677e+03 9.90815027e+03 | 8.05918367e+03 -3.78818677e+03 9.90815027e+03 3 -2.80412041e+03 1.06578369e+04 9.91963474e+03 | -2.80412041e+03 1.06578369e+04 9.91963474e+03 4 -1.96814584e+04 -2.14924499e+04 -1.40185751e+04 | -1.96814584e+04 -2.14924499e+04 -1.40185751e+04 5 1.44263952e+04 1.46227998e+04 -5.80920989e+03 | 1.44263952e+04 1.46227998e+04 -5.80920989e+03 6 8.05918367e+03 -3.78818677e+03 9.90815027e+03 | 8.05918367e+03 -3.78818677e+03 9.90815027e+03 7 -2.80412041e+03 1.06578369e+04 9.91963474e+03 | -2.80412041e+03 1.06578369e+04 9.91963474e+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)) = 16905.828378347356 2^p V(r_1,...,r_N) = 16905.82837834734 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.58017879e+03 -2.16389366e+03 2.94986610e+03 | -7.58017879e+03 -2.16389366e+03 2.94986610e+03 1 6.27520324e+03 -3.45102545e+02 -3.55623895e+03 | 6.27520324e+03 -3.45102545e+02 -3.55623895e+03 2 9.16757965e+03 -2.02107433e+03 -4.76894810e+03 | 9.16757965e+03 -2.02107433e+03 -4.76894810e+03 3 -7.86260410e+03 4.53007054e+03 5.37532095e+03 | -7.86260410e+03 4.53007054e+03 5.37532095e+03 4 -7.58017879e+03 -2.16389366e+03 2.94986610e+03 | -7.58017879e+03 -2.16389366e+03 2.94986610e+03 5 6.27520324e+03 -3.45102545e+02 -3.55623895e+03 | 6.27520324e+03 -3.45102545e+02 -3.55623895e+03 6 9.16757965e+03 -2.02107433e+03 -4.76894810e+03 | 9.16757965e+03 -2.02107433e+03 -4.76894810e+03 7 -7.86260410e+03 4.53007054e+03 5.37532095e+03 | -7.86260410e+03 4.53007054e+03 5.37532095e+03 8 -7.58017879e+03 -2.16389366e+03 2.94986610e+03 | -7.58017879e+03 -2.16389366e+03 2.94986610e+03 9 6.27520324e+03 -3.45102545e+02 -3.55623895e+03 | 6.27520324e+03 -3.45102545e+02 -3.55623895e+03 10 9.16757965e+03 -2.02107433e+03 -4.76894810e+03 | 9.16757965e+03 -2.02107433e+03 -4.76894810e+03 11 -7.86260410e+03 4.53007054e+03 5.37532095e+03 | -7.86260410e+03 4.53007054e+03 5.37532095e+03 12 -7.58017879e+03 -2.16389366e+03 2.94986610e+03 | -7.58017879e+03 -2.16389366e+03 2.94986610e+03 13 6.27520324e+03 -3.45102545e+02 -3.55623895e+03 | 6.27520324e+03 -3.45102545e+02 -3.55623895e+03 14 9.16757965e+03 -2.02107433e+03 -4.76894810e+03 | 9.16757965e+03 -2.02107433e+03 -4.76894810e+03 15 -7.86260410e+03 4.53007054e+03 5.37532095e+03 | -7.86260410e+03 4.53007054e+03 5.37532095e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 5651.645962302561 2^p V(r_1,...,r_N) = 5651.645962302565 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.32284550e+03 4.95757188e+03 -5.82879056e+03 | -3.32284550e+03 4.95757188e+03 -5.82879056e+03 1 4.37738562e+03 -1.61831552e+03 -2.86796835e+03 | 4.37738562e+03 -1.61831552e+03 -2.86796835e+03 2 3.89626740e+03 -7.05930425e+02 3.09114967e+03 | 3.89626740e+03 -7.05930425e+02 3.09114967e+03 3 -4.95080751e+03 -2.63332593e+03 5.60560924e+03 | -4.95080751e+03 -2.63332593e+03 5.60560924e+03 4 -3.32284550e+03 4.95757188e+03 -5.82879056e+03 | -3.32284550e+03 4.95757188e+03 -5.82879056e+03 5 4.37738562e+03 -1.61831552e+03 -2.86796835e+03 | 4.37738562e+03 -1.61831552e+03 -2.86796835e+03 6 3.89626740e+03 -7.05930425e+02 3.09114967e+03 | 3.89626740e+03 -7.05930425e+02 3.09114967e+03 7 -4.95080751e+03 -2.63332593e+03 5.60560924e+03 | -4.95080751e+03 -2.63332593e+03 5.60560924e+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)) = 18097.190612538678 2^p V(r_1,...,r_N) = 18097.190612538663 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.64068529e+04 -1.07228520e+04 -1.92875962e+04 | -1.64068529e+04 -1.07228520e+04 -1.92875962e+04 1 5.58169291e+03 7.04002569e+03 -1.07187374e+03 | 5.58169291e+03 7.04002569e+03 -1.07187374e+03 2 3.25173199e+04 -1.78414132e+04 1.44389806e+04 | 3.25173199e+04 -1.78414132e+04 1.44389806e+04 3 -2.16921599e+04 2.15242395e+04 5.92048933e+03 | -2.16921599e+04 2.15242395e+04 5.92048933e+03 4 -1.64068529e+04 -1.07228520e+04 -1.92875962e+04 | -1.64068529e+04 -1.07228520e+04 -1.92875962e+04 5 5.58169291e+03 7.04002569e+03 -1.07187374e+03 | 5.58169291e+03 7.04002569e+03 -1.07187374e+03 6 3.25173199e+04 -1.78414132e+04 1.44389806e+04 | 3.25173199e+04 -1.78414132e+04 1.44389806e+04 7 -2.16921599e+04 2.15242395e+04 5.92048933e+03 | -2.16921599e+04 2.15242395e+04 5.92048933e+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)) = 1039008.3235577277 2^p V(r_1,...,r_N) = 1039008.3235576153 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.15966869e+05 -2.44106586e+05 -1.06095904e+05 | -3.15966869e+05 -2.44106586e+05 -1.06095904e+05 1 2.31054880e+05 3.45327072e+05 -1.32220272e+05 | 2.31054880e+05 3.45327072e+05 -1.32220272e+05 2 1.79021758e+05 -1.54585867e+05 2.27002251e+05 | 1.79021758e+05 -1.54585867e+05 2.27002251e+05 3 -9.41097687e+04 5.33653819e+04 1.13139259e+04 | -9.41097687e+04 5.33653819e+04 1.13139259e+04 4 -3.15966869e+05 -2.44106586e+05 -1.06095904e+05 | -3.15966869e+05 -2.44106586e+05 -1.06095904e+05 5 2.31054880e+05 3.45327072e+05 -1.32220272e+05 | 2.31054880e+05 3.45327072e+05 -1.32220272e+05 6 1.79021758e+05 -1.54585867e+05 2.27002251e+05 | 1.79021758e+05 -1.54585867e+05 2.27002251e+05 7 -9.41097687e+04 5.33653819e+04 1.13139259e+04 | -9.41097687e+04 5.33653819e+04 1.13139259e+04 8 -3.15966869e+05 -2.44106586e+05 -1.06095904e+05 | -3.15966869e+05 -2.44106586e+05 -1.06095904e+05 9 2.31054880e+05 3.45327072e+05 -1.32220272e+05 | 2.31054880e+05 3.45327072e+05 -1.32220272e+05 10 1.79021758e+05 -1.54585867e+05 2.27002251e+05 | 1.79021758e+05 -1.54585867e+05 2.27002251e+05 11 -9.41097687e+04 5.33653819e+04 1.13139259e+04 | -9.41097687e+04 5.33653819e+04 1.13139259e+04 12 -3.15966869e+05 -2.44106586e+05 -1.06095904e+05 | -3.15966869e+05 -2.44106586e+05 -1.06095904e+05 13 2.31054880e+05 3.45327072e+05 -1.32220272e+05 | 2.31054880e+05 3.45327072e+05 -1.32220272e+05 14 1.79021758e+05 -1.54585867e+05 2.27002251e+05 | 1.79021758e+05 -1.54585867e+05 2.27002251e+05 15 -9.41097687e+04 5.33653819e+04 1.13139259e+04 | -9.41097687e+04 5.33653819e+04 1.13139259e+04 16 -3.15966869e+05 -2.44106586e+05 -1.06095904e+05 | -3.15966869e+05 -2.44106586e+05 -1.06095904e+05 17 2.31054880e+05 3.45327072e+05 -1.32220272e+05 | 2.31054880e+05 3.45327072e+05 -1.32220272e+05 18 1.79021758e+05 -1.54585867e+05 2.27002251e+05 | 1.79021758e+05 -1.54585867e+05 2.27002251e+05 19 -9.41097687e+04 5.33653819e+04 1.13139259e+04 | -9.41097687e+04 5.33653819e+04 1.13139259e+04 20 -3.15966869e+05 -2.44106586e+05 -1.06095904e+05 | -3.15966869e+05 -2.44106586e+05 -1.06095904e+05 21 2.31054880e+05 3.45327072e+05 -1.32220272e+05 | 2.31054880e+05 3.45327072e+05 -1.32220272e+05 22 1.79021758e+05 -1.54585867e+05 2.27002251e+05 | 1.79021758e+05 -1.54585867e+05 2.27002251e+05 23 -9.41097687e+04 5.33653819e+04 1.13139259e+04 | -9.41097687e+04 5.33653819e+04 1.13139259e+04 24 -3.15966869e+05 -2.44106586e+05 -1.06095904e+05 | -3.15966869e+05 -2.44106586e+05 -1.06095904e+05 25 2.31054880e+05 3.45327072e+05 -1.32220272e+05 | 2.31054880e+05 3.45327072e+05 -1.32220272e+05 26 1.79021758e+05 -1.54585867e+05 2.27002251e+05 | 1.79021758e+05 -1.54585867e+05 2.27002251e+05 27 -9.41097687e+04 5.33653819e+04 1.13139259e+04 | -9.41097687e+04 5.33653819e+04 1.13139259e+04 28 -3.15966869e+05 -2.44106586e+05 -1.06095904e+05 | -3.15966869e+05 -2.44106586e+05 -1.06095904e+05 29 2.31054880e+05 3.45327072e+05 -1.32220272e+05 | 2.31054880e+05 3.45327072e+05 -1.32220272e+05 30 1.79021758e+05 -1.54585867e+05 2.27002251e+05 | 1.79021758e+05 -1.54585867e+05 2.27002251e+05 31 -9.41097687e+04 5.33653819e+04 1.13139259e+04 | -9.41097687e+04 5.33653819e+04 1.13139259e+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)) = 90382.91626480928 2^p V(r_1,...,r_N) = 90382.91626480946 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.65642810e+03 -1.84625952e+03 -2.54580807e+04 | 6.65642810e+03 -1.84625952e+03 -2.54580807e+04 1 9.56548380e+03 6.89914510e+03 -2.47886205e+04 | 9.56548380e+03 6.89914510e+03 -2.47886205e+04 2 -1.51167503e+04 -1.69976086e+04 2.62534578e+04 | -1.51167503e+04 -1.69976086e+04 2.62534578e+04 3 -1.10516159e+03 1.19447230e+04 2.39932434e+04 | -1.10516159e+03 1.19447230e+04 2.39932434e+04 4 6.65642810e+03 -1.84625952e+03 -2.54580807e+04 | 6.65642810e+03 -1.84625952e+03 -2.54580807e+04 5 9.56548380e+03 6.89914510e+03 -2.47886205e+04 | 9.56548380e+03 6.89914510e+03 -2.47886205e+04 6 -1.51167503e+04 -1.69976086e+04 2.62534578e+04 | -1.51167503e+04 -1.69976086e+04 2.62534578e+04 7 -1.10516159e+03 1.19447230e+04 2.39932434e+04 | -1.10516159e+03 1.19447230e+04 2.39932434e+04 8 6.65642810e+03 -1.84625952e+03 -2.54580807e+04 | 6.65642810e+03 -1.84625952e+03 -2.54580807e+04 9 9.56548380e+03 6.89914510e+03 -2.47886205e+04 | 9.56548380e+03 6.89914510e+03 -2.47886205e+04 10 -1.51167503e+04 -1.69976086e+04 2.62534578e+04 | -1.51167503e+04 -1.69976086e+04 2.62534578e+04 11 -1.10516159e+03 1.19447230e+04 2.39932434e+04 | -1.10516159e+03 1.19447230e+04 2.39932434e+04 12 6.65642810e+03 -1.84625952e+03 -2.54580807e+04 | 6.65642810e+03 -1.84625952e+03 -2.54580807e+04 13 9.56548380e+03 6.89914510e+03 -2.47886205e+04 | 9.56548380e+03 6.89914510e+03 -2.47886205e+04 14 -1.51167503e+04 -1.69976086e+04 2.62534578e+04 | -1.51167503e+04 -1.69976086e+04 2.62534578e+04 15 -1.10516159e+03 1.19447230e+04 2.39932434e+04 | -1.10516159e+03 1.19447230e+04 2.39932434e+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)) = 149785.9073244461 2^p V(r_1,...,r_N) = 149785.90732444724 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.82900742e+04 -3.12286512e+04 -2.38213769e+04 | 2.82900742e+04 -3.12286512e+04 -2.38213769e+04 1 5.17687452e+04 2.51840620e+04 2.58317709e+04 | 5.17687452e+04 2.51840620e+04 2.58317709e+04 2 -3.66651485e+04 -2.43378877e+04 5.18430095e+03 | -3.66651485e+04 -2.43378877e+04 5.18430095e+03 3 -4.33936709e+04 3.03824769e+04 -7.19469497e+03 | -4.33936709e+04 3.03824769e+04 -7.19469497e+03 4 2.82900742e+04 -3.12286512e+04 -2.38213769e+04 | 2.82900742e+04 -3.12286512e+04 -2.38213769e+04 5 5.17687452e+04 2.51840620e+04 2.58317709e+04 | 5.17687452e+04 2.51840620e+04 2.58317709e+04 6 -3.66651485e+04 -2.43378877e+04 5.18430095e+03 | -3.66651485e+04 -2.43378877e+04 5.18430095e+03 7 -4.33936709e+04 3.03824769e+04 -7.19469497e+03 | -4.33936709e+04 3.03824769e+04 -7.19469497e+03 8 2.82900742e+04 -3.12286512e+04 -2.38213769e+04 | 2.82900742e+04 -3.12286512e+04 -2.38213769e+04 9 5.17687452e+04 2.51840620e+04 2.58317709e+04 | 5.17687452e+04 2.51840620e+04 2.58317709e+04 10 -3.66651485e+04 -2.43378877e+04 5.18430095e+03 | -3.66651485e+04 -2.43378877e+04 5.18430095e+03 11 -4.33936709e+04 3.03824769e+04 -7.19469497e+03 | -4.33936709e+04 3.03824769e+04 -7.19469497e+03 12 2.82900742e+04 -3.12286512e+04 -2.38213769e+04 | 2.82900742e+04 -3.12286512e+04 -2.38213769e+04 13 5.17687452e+04 2.51840620e+04 2.58317709e+04 | 5.17687452e+04 2.51840620e+04 2.58317709e+04 14 -3.66651485e+04 -2.43378877e+04 5.18430095e+03 | -3.66651485e+04 -2.43378877e+04 5.18430095e+03 15 -4.33936709e+04 3.03824769e+04 -7.19469497e+03 | -4.33936709e+04 3.03824769e+04 -7.19469497e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 123512.39663927795 2^p V(r_1,...,r_N) = 123512.39663927803 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.00452788e+04 -8.90740590e+04 -7.75698534e+04 | -6.00452788e+04 -8.90740590e+04 -7.75698534e+04 1 4.16971544e+04 1.05394956e+05 -9.47852767e+04 | 4.16971544e+04 1.05394956e+05 -9.47852767e+04 2 6.12010369e+04 -1.18122428e+05 1.13401614e+05 | 6.12010369e+04 -1.18122428e+05 1.13401614e+05 3 -4.28529125e+04 1.01801531e+05 5.89535156e+04 | -4.28529125e+04 1.01801531e+05 5.89535156e+04 4 -6.00452788e+04 -8.90740590e+04 -7.75698534e+04 | -6.00452788e+04 -8.90740590e+04 -7.75698534e+04 5 4.16971544e+04 1.05394956e+05 -9.47852767e+04 | 4.16971544e+04 1.05394956e+05 -9.47852767e+04 6 6.12010369e+04 -1.18122428e+05 1.13401614e+05 | 6.12010369e+04 -1.18122428e+05 1.13401614e+05 7 -4.28529125e+04 1.01801531e+05 5.89535156e+04 | -4.28529125e+04 1.01801531e+05 5.89535156e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 110979.45903791008 2^p V(r_1,...,r_N) = 110979.45903791088 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.37179751e+04 1.52692609e+04 1.35066413e+04 | -2.37179751e+04 1.52692609e+04 1.35066413e+04 1 2.28206504e+04 1.79596739e+04 3.06465540e+04 | 2.28206504e+04 1.79596739e+04 3.06465540e+04 2 3.11295575e+04 -2.83852558e+04 -3.24128153e+04 | 3.11295575e+04 -2.83852558e+04 -3.24128153e+04 3 -3.02322327e+04 -4.84367897e+03 -1.17403801e+04 | -3.02322327e+04 -4.84367897e+03 -1.17403801e+04 4 -2.37179751e+04 1.52692609e+04 1.35066413e+04 | -2.37179751e+04 1.52692609e+04 1.35066413e+04 5 2.28206504e+04 1.79596739e+04 3.06465540e+04 | 2.28206504e+04 1.79596739e+04 3.06465540e+04 6 3.11295575e+04 -2.83852558e+04 -3.24128153e+04 | 3.11295575e+04 -2.83852558e+04 -3.24128153e+04 7 -3.02322327e+04 -4.84367897e+03 -1.17403801e+04 | -3.02322327e+04 -4.84367897e+03 -1.17403801e+04 8 -2.37179751e+04 1.52692609e+04 1.35066413e+04 | -2.37179751e+04 1.52692609e+04 1.35066413e+04 9 2.28206504e+04 1.79596739e+04 3.06465540e+04 | 2.28206504e+04 1.79596739e+04 3.06465540e+04 10 3.11295575e+04 -2.83852558e+04 -3.24128153e+04 | 3.11295575e+04 -2.83852558e+04 -3.24128153e+04 11 -3.02322327e+04 -4.84367897e+03 -1.17403801e+04 | -3.02322327e+04 -4.84367897e+03 -1.17403801e+04 12 -2.37179751e+04 1.52692609e+04 1.35066413e+04 | -2.37179751e+04 1.52692609e+04 1.35066413e+04 13 2.28206504e+04 1.79596739e+04 3.06465540e+04 | 2.28206504e+04 1.79596739e+04 3.06465540e+04 14 3.11295575e+04 -2.83852558e+04 -3.24128153e+04 | 3.11295575e+04 -2.83852558e+04 -3.24128153e+04 15 -3.02322327e+04 -4.84367897e+03 -1.17403801e+04 | -3.02322327e+04 -4.84367897e+03 -1.17403801e+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)) = 132063.2002209112 2^p V(r_1,...,r_N) = 132063.20022091133 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.92480306e+05 -2.17591010e+05 -6.55990614e+04 | -1.92480306e+05 -2.17591010e+05 -6.55990614e+04 1 1.92663035e+05 1.88337549e+05 -4.79364286e+04 | 1.92663035e+05 1.88337549e+05 -4.79364286e+04 2 5.25536257e+04 -2.35927486e+04 3.51969524e+04 | 5.25536257e+04 -2.35927486e+04 3.51969524e+04 3 -5.27363549e+04 5.28462099e+04 7.83385376e+04 | -5.27363549e+04 5.28462099e+04 7.83385376e+04 4 -1.92480306e+05 -2.17591010e+05 -6.55990614e+04 | -1.92480306e+05 -2.17591010e+05 -6.55990614e+04 5 1.92663035e+05 1.88337549e+05 -4.79364286e+04 | 1.92663035e+05 1.88337549e+05 -4.79364286e+04 6 5.25536257e+04 -2.35927486e+04 3.51969524e+04 | 5.25536257e+04 -2.35927486e+04 3.51969524e+04 7 -5.27363549e+04 5.28462099e+04 7.83385376e+04 | -5.27363549e+04 5.28462099e+04 7.83385376e+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)) = 41222.91327378261 2^p V(r_1,...,r_N) = 41222.9132737826 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.62726156e+04 -2.12195802e+04 -1.08715492e+04 | -2.62726156e+04 -2.12195802e+04 -1.08715492e+04 1 2.46010506e+04 1.67962720e+04 1.86679802e+04 | 2.46010506e+04 1.67962720e+04 1.86679802e+04 2 3.96060401e+04 -2.04357979e+04 6.06940653e+03 | 3.96060401e+04 -2.04357979e+04 6.06940653e+03 3 -3.79344750e+04 2.48591061e+04 -1.38658376e+04 | -3.79344750e+04 2.48591061e+04 -1.38658376e+04 4 -2.62726156e+04 -2.12195802e+04 -1.08715492e+04 | -2.62726156e+04 -2.12195802e+04 -1.08715492e+04 5 2.46010506e+04 1.67962720e+04 1.86679802e+04 | 2.46010506e+04 1.67962720e+04 1.86679802e+04 6 3.96060401e+04 -2.04357979e+04 6.06940653e+03 | 3.96060401e+04 -2.04357979e+04 6.06940653e+03 7 -3.79344750e+04 2.48591061e+04 -1.38658376e+04 | -3.79344750e+04 2.48591061e+04 -1.38658376e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 15.67096628385299 2^p V(r_1,...,r_N) = 15.670966283852984 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.21940741e+00 -3.75502419e+00 -8.66709609e+00 | -9.21940741e+00 -3.75502419e+00 -8.66709609e+00 1 2.98764638e+00 3.02678497e+00 -2.60364476e+00 | 2.98764638e+00 3.02678497e+00 -2.60364476e+00 2 8.09917388e+00 -5.06158682e-01 8.50109561e+00 | 8.09917388e+00 -5.06158682e-01 8.50109561e+00 3 -1.86741285e+00 1.23439790e+00 2.76964524e+00 | -1.86741285e+00 1.23439790e+00 2.76964524e+00 4 -9.21940741e+00 -3.75502419e+00 -8.66709609e+00 | -9.21940741e+00 -3.75502419e+00 -8.66709609e+00 5 2.98764638e+00 3.02678497e+00 -2.60364476e+00 | 2.98764638e+00 3.02678497e+00 -2.60364476e+00 6 8.09917388e+00 -5.06158682e-01 8.50109561e+00 | 8.09917388e+00 -5.06158682e-01 8.50109561e+00 7 -1.86741285e+00 1.23439790e+00 2.76964524e+00 | -1.86741285e+00 1.23439790e+00 2.76964524e+00 8 -9.21940741e+00 -3.75502419e+00 -8.66709609e+00 | -9.21940741e+00 -3.75502419e+00 -8.66709609e+00 9 2.98764638e+00 3.02678497e+00 -2.60364476e+00 | 2.98764638e+00 3.02678497e+00 -2.60364476e+00 10 8.09917388e+00 -5.06158682e-01 8.50109561e+00 | 8.09917388e+00 -5.06158682e-01 8.50109561e+00 11 -1.86741285e+00 1.23439790e+00 2.76964524e+00 | -1.86741285e+00 1.23439790e+00 2.76964524e+00 12 -9.21940741e+00 -3.75502419e+00 -8.66709609e+00 | -9.21940741e+00 -3.75502419e+00 -8.66709609e+00 13 2.98764638e+00 3.02678497e+00 -2.60364476e+00 | 2.98764638e+00 3.02678497e+00 -2.60364476e+00 14 8.09917388e+00 -5.06158682e-01 8.50109561e+00 | 8.09917388e+00 -5.06158682e-01 8.50109561e+00 15 -1.86741285e+00 1.23439790e+00 2.76964524e+00 | -1.86741285e+00 1.23439790e+00 2.76964524e+00 16 -9.21940741e+00 -3.75502419e+00 -8.66709609e+00 | -9.21940741e+00 -3.75502419e+00 -8.66709609e+00 17 2.98764638e+00 3.02678497e+00 -2.60364476e+00 | 2.98764638e+00 3.02678497e+00 -2.60364476e+00 18 8.09917388e+00 -5.06158682e-01 8.50109561e+00 | 8.09917388e+00 -5.06158682e-01 8.50109561e+00 19 -1.86741285e+00 1.23439790e+00 2.76964524e+00 | -1.86741285e+00 1.23439790e+00 2.76964524e+00 20 -9.21940741e+00 -3.75502419e+00 -8.66709609e+00 | -9.21940741e+00 -3.75502419e+00 -8.66709609e+00 21 2.98764638e+00 3.02678497e+00 -2.60364476e+00 | 2.98764638e+00 3.02678497e+00 -2.60364476e+00 22 8.09917388e+00 -5.06158682e-01 8.50109561e+00 | 8.09917388e+00 -5.06158682e-01 8.50109561e+00 23 -1.86741285e+00 1.23439790e+00 2.76964524e+00 | -1.86741285e+00 1.23439790e+00 2.76964524e+00 24 -9.21940741e+00 -3.75502419e+00 -8.66709609e+00 | -9.21940741e+00 -3.75502419e+00 -8.66709609e+00 25 2.98764638e+00 3.02678497e+00 -2.60364476e+00 | 2.98764638e+00 3.02678497e+00 -2.60364476e+00 26 8.09917388e+00 -5.06158682e-01 8.50109561e+00 | 8.09917388e+00 -5.06158682e-01 8.50109561e+00 27 -1.86741285e+00 1.23439790e+00 2.76964524e+00 | -1.86741285e+00 1.23439790e+00 2.76964524e+00 28 -9.21940741e+00 -3.75502419e+00 -8.66709609e+00 | -9.21940741e+00 -3.75502419e+00 -8.66709609e+00 29 2.98764638e+00 3.02678497e+00 -2.60364476e+00 | 2.98764638e+00 3.02678497e+00 -2.60364476e+00 30 8.09917388e+00 -5.06158682e-01 8.50109561e+00 | 8.09917388e+00 -5.06158682e-01 8.50109561e+00 31 -1.86741285e+00 1.23439790e+00 2.76964524e+00 | -1.86741285e+00 1.23439790e+00 2.76964524e+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)) = 1.3275357797613194 2^p V(r_1,...,r_N) = 1.327535779761315 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.64529180e+00 2.77860064e+00 -1.07565333e+00 | -2.64529180e+00 2.77860064e+00 -1.07565333e+00 1 2.49489853e+00 -2.45619775e+00 -5.74696860e-01 | 2.49489853e+00 -2.45619775e+00 -5.74696860e-01 2 8.88889652e-01 6.71177898e-01 7.09208850e-01 | 8.88889652e-01 6.71177898e-01 7.09208850e-01 3 -7.38496373e-01 -9.93580796e-01 9.41141342e-01 | -7.38496373e-01 -9.93580796e-01 9.41141342e-01 4 -2.64529180e+00 2.77860064e+00 -1.07565333e+00 | -2.64529180e+00 2.77860064e+00 -1.07565333e+00 5 2.49489853e+00 -2.45619775e+00 -5.74696860e-01 | 2.49489853e+00 -2.45619775e+00 -5.74696860e-01 6 8.88889652e-01 6.71177898e-01 7.09208850e-01 | 8.88889652e-01 6.71177898e-01 7.09208850e-01 7 -7.38496373e-01 -9.93580796e-01 9.41141342e-01 | -7.38496373e-01 -9.93580796e-01 9.41141342e-01 8 -2.64529180e+00 2.77860064e+00 -1.07565333e+00 | -2.64529180e+00 2.77860064e+00 -1.07565333e+00 9 2.49489853e+00 -2.45619775e+00 -5.74696860e-01 | 2.49489853e+00 -2.45619775e+00 -5.74696860e-01 10 8.88889652e-01 6.71177898e-01 7.09208850e-01 | 8.88889652e-01 6.71177898e-01 7.09208850e-01 11 -7.38496373e-01 -9.93580796e-01 9.41141342e-01 | -7.38496373e-01 -9.93580796e-01 9.41141342e-01 12 -2.64529180e+00 2.77860064e+00 -1.07565333e+00 | -2.64529180e+00 2.77860064e+00 -1.07565333e+00 13 2.49489853e+00 -2.45619775e+00 -5.74696860e-01 | 2.49489853e+00 -2.45619775e+00 -5.74696860e-01 14 8.88889652e-01 6.71177898e-01 7.09208850e-01 | 8.88889652e-01 6.71177898e-01 7.09208850e-01 15 -7.38496373e-01 -9.93580796e-01 9.41141342e-01 | -7.38496373e-01 -9.93580796e-01 9.41141342e-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)) = 18.773483277454613 2^p V(r_1,...,r_N) = 18.773483277454655 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.19248529e+00 -9.88497768e+00 -8.22597895e+00 | 2.19248529e+00 -9.88497768e+00 -8.22597895e+00 1 -1.44258051e+00 3.44652222e+00 1.98122251e+00 | -1.44258051e+00 3.44652222e+00 1.98122251e+00 2 -1.70817864e+01 -1.61911462e+01 2.94148388e+00 | -1.70817864e+01 -1.61911462e+01 2.94148388e+00 3 1.63318816e+01 2.26296017e+01 3.30327256e+00 | 1.63318816e+01 2.26296017e+01 3.30327256e+00 4 2.19248529e+00 -9.88497768e+00 -8.22597895e+00 | 2.19248529e+00 -9.88497768e+00 -8.22597895e+00 5 -1.44258051e+00 3.44652222e+00 1.98122251e+00 | -1.44258051e+00 3.44652222e+00 1.98122251e+00 6 -1.70817864e+01 -1.61911462e+01 2.94148388e+00 | -1.70817864e+01 -1.61911462e+01 2.94148388e+00 7 1.63318816e+01 2.26296017e+01 3.30327256e+00 | 1.63318816e+01 2.26296017e+01 3.30327256e+00 8 2.19248529e+00 -9.88497768e+00 -8.22597895e+00 | 2.19248529e+00 -9.88497768e+00 -8.22597895e+00 9 -1.44258051e+00 3.44652222e+00 1.98122251e+00 | -1.44258051e+00 3.44652222e+00 1.98122251e+00 10 -1.70817864e+01 -1.61911462e+01 2.94148388e+00 | -1.70817864e+01 -1.61911462e+01 2.94148388e+00 11 1.63318816e+01 2.26296017e+01 3.30327256e+00 | 1.63318816e+01 2.26296017e+01 3.30327256e+00 12 2.19248529e+00 -9.88497768e+00 -8.22597895e+00 | 2.19248529e+00 -9.88497768e+00 -8.22597895e+00 13 -1.44258051e+00 3.44652222e+00 1.98122251e+00 | -1.44258051e+00 3.44652222e+00 1.98122251e+00 14 -1.70817864e+01 -1.61911462e+01 2.94148388e+00 | -1.70817864e+01 -1.61911462e+01 2.94148388e+00 15 1.63318816e+01 2.26296017e+01 3.30327256e+00 | 1.63318816e+01 2.26296017e+01 3.30327256e+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)) = 2.458916502183608 2^p V(r_1,...,r_N) = 2.4589165021836066 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.58820215e+00 -2.14029107e+00 -3.88275901e+00 | -1.58820215e+00 -2.14029107e+00 -3.88275901e+00 1 -9.87168545e-01 1.69824201e+00 -2.31443123e+00 | -9.87168545e-01 1.69824201e+00 -2.31443123e+00 2 3.49432026e+00 -2.81963489e+00 3.42173230e+00 | 3.49432026e+00 -2.81963489e+00 3.42173230e+00 3 -9.18949565e-01 3.26168395e+00 2.77545793e+00 | -9.18949565e-01 3.26168395e+00 2.77545793e+00 4 -1.58820215e+00 -2.14029107e+00 -3.88275901e+00 | -1.58820215e+00 -2.14029107e+00 -3.88275901e+00 5 -9.87168545e-01 1.69824201e+00 -2.31443123e+00 | -9.87168545e-01 1.69824201e+00 -2.31443123e+00 6 3.49432026e+00 -2.81963489e+00 3.42173230e+00 | 3.49432026e+00 -2.81963489e+00 3.42173230e+00 7 -9.18949565e-01 3.26168395e+00 2.77545793e+00 | -9.18949565e-01 3.26168395e+00 2.77545793e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 4.40685023158268 2^p V(r_1,...,r_N) = 4.406850231582649 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.12115173e+00 -3.10295787e+00 2.81900955e+00 | -1.12115173e+00 -3.10295787e+00 2.81900955e+00 1 2.81296021e+00 -1.19658087e+00 3.41378563e+00 | 2.81296021e+00 -1.19658087e+00 3.41378563e+00 2 1.66638000e+00 3.16834273e+00 -2.31761879e+00 | 1.66638000e+00 3.16834273e+00 -2.31761879e+00 3 -3.35818848e+00 1.13119601e+00 -3.91517639e+00 | -3.35818848e+00 1.13119601e+00 -3.91517639e+00 4 -1.12115173e+00 -3.10295787e+00 2.81900955e+00 | -1.12115173e+00 -3.10295787e+00 2.81900955e+00 5 2.81296021e+00 -1.19658087e+00 3.41378563e+00 | 2.81296021e+00 -1.19658087e+00 3.41378563e+00 6 1.66638000e+00 3.16834273e+00 -2.31761879e+00 | 1.66638000e+00 3.16834273e+00 -2.31761879e+00 7 -3.35818848e+00 1.13119601e+00 -3.91517639e+00 | -3.35818848e+00 1.13119601e+00 -3.91517639e+00 8 -1.12115173e+00 -3.10295787e+00 2.81900955e+00 | -1.12115173e+00 -3.10295787e+00 2.81900955e+00 9 2.81296021e+00 -1.19658087e+00 3.41378563e+00 | 2.81296021e+00 -1.19658087e+00 3.41378563e+00 10 1.66638000e+00 3.16834273e+00 -2.31761879e+00 | 1.66638000e+00 3.16834273e+00 -2.31761879e+00 11 -3.35818848e+00 1.13119601e+00 -3.91517639e+00 | -3.35818848e+00 1.13119601e+00 -3.91517639e+00 12 -1.12115173e+00 -3.10295787e+00 2.81900955e+00 | -1.12115173e+00 -3.10295787e+00 2.81900955e+00 13 2.81296021e+00 -1.19658087e+00 3.41378563e+00 | 2.81296021e+00 -1.19658087e+00 3.41378563e+00 14 1.66638000e+00 3.16834273e+00 -2.31761879e+00 | 1.66638000e+00 3.16834273e+00 -2.31761879e+00 15 -3.35818848e+00 1.13119601e+00 -3.91517639e+00 | -3.35818848e+00 1.13119601e+00 -3.91517639e+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)) = 9.224617304794496 2^p V(r_1,...,r_N) = 9.22461730479449 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.80178535e+01 -1.04955368e+01 -9.88712032e+00 | -1.80178535e+01 -1.04955368e+01 -9.88712032e+00 1 1.48626561e+01 1.53240013e+01 -4.12566902e+00 | 1.48626561e+01 1.53240013e+01 -4.12566902e+00 2 7.25426282e+00 -6.70453258e+00 9.28502633e+00 | 7.25426282e+00 -6.70453258e+00 9.28502633e+00 3 -4.09906541e+00 1.87606805e+00 4.72776300e+00 | -4.09906541e+00 1.87606805e+00 4.72776300e+00 4 -1.80178535e+01 -1.04955368e+01 -9.88712032e+00 | -1.80178535e+01 -1.04955368e+01 -9.88712032e+00 5 1.48626561e+01 1.53240013e+01 -4.12566902e+00 | 1.48626561e+01 1.53240013e+01 -4.12566902e+00 6 7.25426282e+00 -6.70453258e+00 9.28502633e+00 | 7.25426282e+00 -6.70453258e+00 9.28502633e+00 7 -4.09906541e+00 1.87606805e+00 4.72776300e+00 | -4.09906541e+00 1.87606805e+00 4.72776300e+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)) = 7.23658057305383 2^p V(r_1,...,r_N) = 7.23658057305384 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.40400447e+00 -4.95735075e+00 1.84536774e+00 | -5.40400447e+00 -4.95735075e+00 1.84536774e+00 1 1.16387533e+01 9.43341789e+00 1.54971627e+01 | 1.16387533e+01 9.43341789e+00 1.54971627e+01 2 2.55323170e+00 -8.24178585e+00 -8.14484459e+00 | 2.55323170e+00 -8.24178585e+00 -8.14484459e+00 3 -8.78798054e+00 3.76571870e+00 -9.19768586e+00 | -8.78798054e+00 3.76571870e+00 -9.19768586e+00 4 -5.40400447e+00 -4.95735075e+00 1.84536774e+00 | -5.40400447e+00 -4.95735075e+00 1.84536774e+00 5 1.16387533e+01 9.43341789e+00 1.54971627e+01 | 1.16387533e+01 9.43341789e+00 1.54971627e+01 6 2.55323170e+00 -8.24178585e+00 -8.14484459e+00 | 2.55323170e+00 -8.24178585e+00 -8.14484459e+00 7 -8.78798054e+00 3.76571870e+00 -9.19768586e+00 | -8.78798054e+00 3.76571870e+00 -9.19768586e+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)) = 3639569.5085368142 2^p V(r_1,...,r_N) = 3639569.5085371146 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.00395407e+06 -7.26486400e+05 -1.61609231e+05 | -1.00395407e+06 -7.26486400e+05 -1.61609231e+05 1 8.23284175e+05 1.05451619e+06 2.11729891e+05 | 8.23284175e+05 1.05451619e+06 2.11729891e+05 2 3.96772370e+05 -4.36414243e+05 -5.85001728e+04 | 3.96772370e+05 -4.36414243e+05 -5.85001728e+04 3 -2.16102476e+05 1.08384454e+05 8.37951280e+03 | -2.16102476e+05 1.08384454e+05 8.37951280e+03 4 -1.00395407e+06 -7.26486400e+05 -1.61609231e+05 | -1.00395407e+06 -7.26486400e+05 -1.61609231e+05 5 8.23284175e+05 1.05451619e+06 2.11729891e+05 | 8.23284175e+05 1.05451619e+06 2.11729891e+05 6 3.96772370e+05 -4.36414243e+05 -5.85001728e+04 | 3.96772370e+05 -4.36414243e+05 -5.85001728e+04 7 -2.16102476e+05 1.08384454e+05 8.37951280e+03 | -2.16102476e+05 1.08384454e+05 8.37951280e+03 8 -1.00395407e+06 -7.26486400e+05 -1.61609231e+05 | -1.00395407e+06 -7.26486400e+05 -1.61609231e+05 9 8.23284175e+05 1.05451619e+06 2.11729891e+05 | 8.23284175e+05 1.05451619e+06 2.11729891e+05 10 3.96772370e+05 -4.36414243e+05 -5.85001728e+04 | 3.96772370e+05 -4.36414243e+05 -5.85001728e+04 11 -2.16102476e+05 1.08384454e+05 8.37951280e+03 | -2.16102476e+05 1.08384454e+05 8.37951280e+03 12 -1.00395407e+06 -7.26486400e+05 -1.61609231e+05 | -1.00395407e+06 -7.26486400e+05 -1.61609231e+05 13 8.23284175e+05 1.05451619e+06 2.11729891e+05 | 8.23284175e+05 1.05451619e+06 2.11729891e+05 14 3.96772370e+05 -4.36414243e+05 -5.85001728e+04 | 3.96772370e+05 -4.36414243e+05 -5.85001728e+04 15 -2.16102476e+05 1.08384454e+05 8.37951280e+03 | -2.16102476e+05 1.08384454e+05 8.37951280e+03 16 -1.00395407e+06 -7.26486400e+05 -1.61609231e+05 | -1.00395407e+06 -7.26486400e+05 -1.61609231e+05 17 8.23284175e+05 1.05451619e+06 2.11729891e+05 | 8.23284175e+05 1.05451619e+06 2.11729891e+05 18 3.96772370e+05 -4.36414243e+05 -5.85001728e+04 | 3.96772370e+05 -4.36414243e+05 -5.85001728e+04 19 -2.16102476e+05 1.08384454e+05 8.37951280e+03 | -2.16102476e+05 1.08384454e+05 8.37951280e+03 20 -1.00395407e+06 -7.26486400e+05 -1.61609231e+05 | -1.00395407e+06 -7.26486400e+05 -1.61609231e+05 21 8.23284175e+05 1.05451619e+06 2.11729891e+05 | 8.23284175e+05 1.05451619e+06 2.11729891e+05 22 3.96772370e+05 -4.36414243e+05 -5.85001728e+04 | 3.96772370e+05 -4.36414243e+05 -5.85001728e+04 23 -2.16102476e+05 1.08384454e+05 8.37951280e+03 | -2.16102476e+05 1.08384454e+05 8.37951280e+03 24 -1.00395407e+06 -7.26486400e+05 -1.61609231e+05 | -1.00395407e+06 -7.26486400e+05 -1.61609231e+05 25 8.23284175e+05 1.05451619e+06 2.11729891e+05 | 8.23284175e+05 1.05451619e+06 2.11729891e+05 26 3.96772370e+05 -4.36414243e+05 -5.85001728e+04 | 3.96772370e+05 -4.36414243e+05 -5.85001728e+04 27 -2.16102476e+05 1.08384454e+05 8.37951280e+03 | -2.16102476e+05 1.08384454e+05 8.37951280e+03 28 -1.00395407e+06 -7.26486400e+05 -1.61609231e+05 | -1.00395407e+06 -7.26486400e+05 -1.61609231e+05 29 8.23284175e+05 1.05451619e+06 2.11729891e+05 | 8.23284175e+05 1.05451619e+06 2.11729891e+05 30 3.96772370e+05 -4.36414243e+05 -5.85001728e+04 | 3.96772370e+05 -4.36414243e+05 -5.85001728e+04 31 -2.16102476e+05 1.08384454e+05 8.37951280e+03 | -2.16102476e+05 1.08384454e+05 8.37951280e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1243199.5099715723 2^p V(r_1,...,r_N) = 1243199.5099715767 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.21042440e+05 -9.91187261e+04 -6.35881623e+05 | 5.21042440e+05 -9.91187261e+04 -6.35881623e+05 1 -2.33754754e+04 2.40482901e+05 -3.54529468e+05 | -2.33754754e+04 2.40482901e+05 -3.54529468e+05 2 -5.93414548e+05 -2.51324618e+05 8.36491366e+05 | -5.93414548e+05 -2.51324618e+05 8.36491366e+05 3 9.57475833e+04 1.09960443e+05 1.53919725e+05 | 9.57475833e+04 1.09960443e+05 1.53919725e+05 4 5.21042440e+05 -9.91187261e+04 -6.35881623e+05 | 5.21042440e+05 -9.91187261e+04 -6.35881623e+05 5 -2.33754754e+04 2.40482901e+05 -3.54529468e+05 | -2.33754754e+04 2.40482901e+05 -3.54529468e+05 6 -5.93414548e+05 -2.51324618e+05 8.36491366e+05 | -5.93414548e+05 -2.51324618e+05 8.36491366e+05 7 9.57475833e+04 1.09960443e+05 1.53919725e+05 | 9.57475833e+04 1.09960443e+05 1.53919725e+05 8 5.21042440e+05 -9.91187261e+04 -6.35881623e+05 | 5.21042440e+05 -9.91187261e+04 -6.35881623e+05 9 -2.33754754e+04 2.40482901e+05 -3.54529468e+05 | -2.33754754e+04 2.40482901e+05 -3.54529468e+05 10 -5.93414548e+05 -2.51324618e+05 8.36491366e+05 | -5.93414548e+05 -2.51324618e+05 8.36491366e+05 11 9.57475833e+04 1.09960443e+05 1.53919725e+05 | 9.57475833e+04 1.09960443e+05 1.53919725e+05 12 5.21042440e+05 -9.91187261e+04 -6.35881623e+05 | 5.21042440e+05 -9.91187261e+04 -6.35881623e+05 13 -2.33754754e+04 2.40482901e+05 -3.54529468e+05 | -2.33754754e+04 2.40482901e+05 -3.54529468e+05 14 -5.93414548e+05 -2.51324618e+05 8.36491366e+05 | -5.93414548e+05 -2.51324618e+05 8.36491366e+05 15 9.57475833e+04 1.09960443e+05 1.53919725e+05 | 9.57475833e+04 1.09960443e+05 1.53919725e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1604109.1043581336 2^p V(r_1,...,r_N) = 1604109.1043581264 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.42771372e+05 -5.56172416e+05 2.30668545e+05 | -7.42771372e+05 -5.56172416e+05 2.30668545e+05 1 6.83760503e+05 9.17335312e+05 5.26157126e+05 | 6.83760503e+05 9.17335312e+05 5.26157126e+05 2 2.68922157e+05 -6.35127668e+05 -6.28242554e+05 | 2.68922157e+05 -6.35127668e+05 -6.28242554e+05 3 -2.09911287e+05 2.73964773e+05 -1.28583117e+05 | -2.09911287e+05 2.73964773e+05 -1.28583117e+05 4 -7.42771372e+05 -5.56172416e+05 2.30668545e+05 | -7.42771372e+05 -5.56172416e+05 2.30668545e+05 5 6.83760503e+05 9.17335312e+05 5.26157126e+05 | 6.83760503e+05 9.17335312e+05 5.26157126e+05 6 2.68922157e+05 -6.35127668e+05 -6.28242554e+05 | 2.68922157e+05 -6.35127668e+05 -6.28242554e+05 7 -2.09911287e+05 2.73964773e+05 -1.28583117e+05 | -2.09911287e+05 2.73964773e+05 -1.28583117e+05 8 -7.42771372e+05 -5.56172416e+05 2.30668545e+05 | -7.42771372e+05 -5.56172416e+05 2.30668545e+05 9 6.83760503e+05 9.17335312e+05 5.26157126e+05 | 6.83760503e+05 9.17335312e+05 5.26157126e+05 10 2.68922157e+05 -6.35127668e+05 -6.28242554e+05 | 2.68922157e+05 -6.35127668e+05 -6.28242554e+05 11 -2.09911287e+05 2.73964773e+05 -1.28583117e+05 | -2.09911287e+05 2.73964773e+05 -1.28583117e+05 12 -7.42771372e+05 -5.56172416e+05 2.30668545e+05 | -7.42771372e+05 -5.56172416e+05 2.30668545e+05 13 6.83760503e+05 9.17335312e+05 5.26157126e+05 | 6.83760503e+05 9.17335312e+05 5.26157126e+05 14 2.68922157e+05 -6.35127668e+05 -6.28242554e+05 | 2.68922157e+05 -6.35127668e+05 -6.28242554e+05 15 -2.09911287e+05 2.73964773e+05 -1.28583117e+05 | -2.09911287e+05 2.73964773e+05 -1.28583117e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1071144.1131715283 2^p V(r_1,...,r_N) = 1071144.1131715293 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.15915291e+05 -7.82740960e+05 -8.84636812e+05 | 1.15915291e+05 -7.82740960e+05 -8.84636812e+05 1 -2.12994406e+05 6.13542428e+05 -7.15632812e+05 | -2.12994406e+05 6.13542428e+05 -7.15632812e+05 2 -7.99845490e+05 -1.17850358e+06 6.08924532e+05 | -7.99845490e+05 -1.17850358e+06 6.08924532e+05 3 8.96924604e+05 1.34770211e+06 9.91345093e+05 | 8.96924604e+05 1.34770211e+06 9.91345093e+05 4 1.15915291e+05 -7.82740960e+05 -8.84636812e+05 | 1.15915291e+05 -7.82740960e+05 -8.84636812e+05 5 -2.12994406e+05 6.13542428e+05 -7.15632812e+05 | -2.12994406e+05 6.13542428e+05 -7.15632812e+05 6 -7.99845490e+05 -1.17850358e+06 6.08924532e+05 | -7.99845490e+05 -1.17850358e+06 6.08924532e+05 7 8.96924604e+05 1.34770211e+06 9.91345093e+05 | 8.96924604e+05 1.34770211e+06 9.91345093e+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)) = 1275633.4497264775 2^p V(r_1,...,r_N) = 1275633.4497264742 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.52875155e+05 -2.49623228e+05 -7.00685303e+05 | -4.52875155e+05 -2.49623228e+05 -7.00685303e+05 1 2.26751317e+05 -2.91903279e+05 -2.15190322e+05 | 2.26751317e+05 -2.91903279e+05 -2.15190322e+05 2 4.69163709e+05 1.40539689e+05 5.21439960e+05 | 4.69163709e+05 1.40539689e+05 5.21439960e+05 3 -2.43039870e+05 4.00986817e+05 3.94435665e+05 | -2.43039870e+05 4.00986817e+05 3.94435665e+05 4 -4.52875155e+05 -2.49623228e+05 -7.00685303e+05 | -4.52875155e+05 -2.49623228e+05 -7.00685303e+05 5 2.26751317e+05 -2.91903279e+05 -2.15190322e+05 | 2.26751317e+05 -2.91903279e+05 -2.15190322e+05 6 4.69163709e+05 1.40539689e+05 5.21439960e+05 | 4.69163709e+05 1.40539689e+05 5.21439960e+05 7 -2.43039870e+05 4.00986817e+05 3.94435665e+05 | -2.43039870e+05 4.00986817e+05 3.94435665e+05 8 -4.52875155e+05 -2.49623228e+05 -7.00685303e+05 | -4.52875155e+05 -2.49623228e+05 -7.00685303e+05 9 2.26751317e+05 -2.91903279e+05 -2.15190322e+05 | 2.26751317e+05 -2.91903279e+05 -2.15190322e+05 10 4.69163709e+05 1.40539689e+05 5.21439960e+05 | 4.69163709e+05 1.40539689e+05 5.21439960e+05 11 -2.43039870e+05 4.00986817e+05 3.94435665e+05 | -2.43039870e+05 4.00986817e+05 3.94435665e+05 12 -4.52875155e+05 -2.49623228e+05 -7.00685303e+05 | -4.52875155e+05 -2.49623228e+05 -7.00685303e+05 13 2.26751317e+05 -2.91903279e+05 -2.15190322e+05 | 2.26751317e+05 -2.91903279e+05 -2.15190322e+05 14 4.69163709e+05 1.40539689e+05 5.21439960e+05 | 4.69163709e+05 1.40539689e+05 5.21439960e+05 15 -2.43039870e+05 4.00986817e+05 3.94435665e+05 | -2.43039870e+05 4.00986817e+05 3.94435665e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 970872.4120420039 2^p V(r_1,...,r_N) = 970872.4120420037 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.46335180e+05 2.78567293e+05 -1.67640286e+06 | -7.46335180e+05 2.78567293e+05 -1.67640286e+06 1 2.47619553e+05 4.47268416e+05 -6.36362210e+05 | 2.47619553e+05 4.47268416e+05 -6.36362210e+05 2 7.79184631e+05 -7.38862917e+04 1.41361751e+06 | 7.79184631e+05 -7.38862917e+04 1.41361751e+06 3 -2.80469005e+05 -6.51949417e+05 8.99147565e+05 | -2.80469005e+05 -6.51949417e+05 8.99147565e+05 4 -7.46335180e+05 2.78567293e+05 -1.67640286e+06 | -7.46335180e+05 2.78567293e+05 -1.67640286e+06 5 2.47619553e+05 4.47268416e+05 -6.36362210e+05 | 2.47619553e+05 4.47268416e+05 -6.36362210e+05 6 7.79184631e+05 -7.38862917e+04 1.41361751e+06 | 7.79184631e+05 -7.38862917e+04 1.41361751e+06 7 -2.80469005e+05 -6.51949417e+05 8.99147565e+05 | -2.80469005e+05 -6.51949417e+05 8.99147565e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 718608.196579405 2^p V(r_1,...,r_N) = 718608.1965794055 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.48355832e+05 -1.92982847e+05 -7.92168863e+04 | -2.48355832e+05 -1.92982847e+05 -7.92168863e+04 1 8.62361132e+05 5.40413396e+05 7.56678905e+05 | 8.62361132e+05 5.40413396e+05 7.56678905e+05 2 4.03001036e+05 -3.70795488e+05 2.83551421e+05 | 4.03001036e+05 -3.70795488e+05 2.83551421e+05 3 -1.01700634e+06 2.33649396e+04 -9.61013440e+05 | -1.01700634e+06 2.33649396e+04 -9.61013440e+05 4 -2.48355832e+05 -1.92982847e+05 -7.92168863e+04 | -2.48355832e+05 -1.92982847e+05 -7.92168863e+04 5 8.62361132e+05 5.40413396e+05 7.56678905e+05 | 8.62361132e+05 5.40413396e+05 7.56678905e+05 6 4.03001036e+05 -3.70795488e+05 2.83551421e+05 | 4.03001036e+05 -3.70795488e+05 2.83551421e+05 7 -1.01700634e+06 2.33649396e+04 -9.61013440e+05 | -1.01700634e+06 2.33649396e+04 -9.61013440e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2181.306878470886 2^p V(r_1,...,r_N) = 2181.3068784708967 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.64348002e+02 1.88569454e+02 5.50801953e+02 | -6.64348002e+02 1.88569454e+02 5.50801953e+02 1 3.24682147e+02 -4.56379184e+02 2.72554781e+02 | 3.24682147e+02 -4.56379184e+02 2.72554781e+02 2 7.35527239e+02 1.63480392e+02 -6.71616653e+02 | 7.35527239e+02 1.63480392e+02 -6.71616653e+02 3 -3.95861383e+02 1.04329338e+02 -1.51740082e+02 | -3.95861383e+02 1.04329338e+02 -1.51740082e+02 4 -6.64348002e+02 1.88569454e+02 5.50801953e+02 | -6.64348002e+02 1.88569454e+02 5.50801953e+02 5 3.24682147e+02 -4.56379184e+02 2.72554781e+02 | 3.24682147e+02 -4.56379184e+02 2.72554781e+02 6 7.35527239e+02 1.63480392e+02 -6.71616653e+02 | 7.35527239e+02 1.63480392e+02 -6.71616653e+02 7 -3.95861383e+02 1.04329338e+02 -1.51740082e+02 | -3.95861383e+02 1.04329338e+02 -1.51740082e+02 8 -6.64348002e+02 1.88569454e+02 5.50801953e+02 | -6.64348002e+02 1.88569454e+02 5.50801953e+02 9 3.24682147e+02 -4.56379184e+02 2.72554781e+02 | 3.24682147e+02 -4.56379184e+02 2.72554781e+02 10 7.35527239e+02 1.63480392e+02 -6.71616653e+02 | 7.35527239e+02 1.63480392e+02 -6.71616653e+02 11 -3.95861383e+02 1.04329338e+02 -1.51740082e+02 | -3.95861383e+02 1.04329338e+02 -1.51740082e+02 12 -6.64348002e+02 1.88569454e+02 5.50801953e+02 | -6.64348002e+02 1.88569454e+02 5.50801953e+02 13 3.24682147e+02 -4.56379184e+02 2.72554781e+02 | 3.24682147e+02 -4.56379184e+02 2.72554781e+02 14 7.35527239e+02 1.63480392e+02 -6.71616653e+02 | 7.35527239e+02 1.63480392e+02 -6.71616653e+02 15 -3.95861383e+02 1.04329338e+02 -1.51740082e+02 | -3.95861383e+02 1.04329338e+02 -1.51740082e+02 16 -6.64348002e+02 1.88569454e+02 5.50801953e+02 | -6.64348002e+02 1.88569454e+02 5.50801953e+02 17 3.24682147e+02 -4.56379184e+02 2.72554781e+02 | 3.24682147e+02 -4.56379184e+02 2.72554781e+02 18 7.35527239e+02 1.63480392e+02 -6.71616653e+02 | 7.35527239e+02 1.63480392e+02 -6.71616653e+02 19 -3.95861383e+02 1.04329338e+02 -1.51740082e+02 | -3.95861383e+02 1.04329338e+02 -1.51740082e+02 20 -6.64348002e+02 1.88569454e+02 5.50801953e+02 | -6.64348002e+02 1.88569454e+02 5.50801953e+02 21 3.24682147e+02 -4.56379184e+02 2.72554781e+02 | 3.24682147e+02 -4.56379184e+02 2.72554781e+02 22 7.35527239e+02 1.63480392e+02 -6.71616653e+02 | 7.35527239e+02 1.63480392e+02 -6.71616653e+02 23 -3.95861383e+02 1.04329338e+02 -1.51740082e+02 | -3.95861383e+02 1.04329338e+02 -1.51740082e+02 24 -6.64348002e+02 1.88569454e+02 5.50801953e+02 | -6.64348002e+02 1.88569454e+02 5.50801953e+02 25 3.24682147e+02 -4.56379184e+02 2.72554781e+02 | 3.24682147e+02 -4.56379184e+02 2.72554781e+02 26 7.35527239e+02 1.63480392e+02 -6.71616653e+02 | 7.35527239e+02 1.63480392e+02 -6.71616653e+02 27 -3.95861383e+02 1.04329338e+02 -1.51740082e+02 | -3.95861383e+02 1.04329338e+02 -1.51740082e+02 28 -6.64348002e+02 1.88569454e+02 5.50801953e+02 | -6.64348002e+02 1.88569454e+02 5.50801953e+02 29 3.24682147e+02 -4.56379184e+02 2.72554781e+02 | 3.24682147e+02 -4.56379184e+02 2.72554781e+02 30 7.35527239e+02 1.63480392e+02 -6.71616653e+02 | 7.35527239e+02 1.63480392e+02 -6.71616653e+02 31 -3.95861383e+02 1.04329338e+02 -1.51740082e+02 | -3.95861383e+02 1.04329338e+02 -1.51740082e+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)) = 786.2718762204322 2^p V(r_1,...,r_N) = 786.2718762204333 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.54692889e+02 4.20587384e+02 -4.98624843e+02 | -1.54692889e+02 4.20587384e+02 -4.98624843e+02 1 1.15818125e+02 -1.40430564e+02 -7.10217054e+01 | 1.15818125e+02 -1.40430564e+02 -7.10217054e+01 2 5.57356359e+02 5.09448477e+02 1.50246976e+02 | 5.57356359e+02 5.09448477e+02 1.50246976e+02 3 -5.18481595e+02 -7.89605298e+02 4.19399573e+02 | -5.18481595e+02 -7.89605298e+02 4.19399573e+02 4 -1.54692889e+02 4.20587384e+02 -4.98624843e+02 | -1.54692889e+02 4.20587384e+02 -4.98624843e+02 5 1.15818125e+02 -1.40430564e+02 -7.10217054e+01 | 1.15818125e+02 -1.40430564e+02 -7.10217054e+01 6 5.57356359e+02 5.09448477e+02 1.50246976e+02 | 5.57356359e+02 5.09448477e+02 1.50246976e+02 7 -5.18481595e+02 -7.89605298e+02 4.19399573e+02 | -5.18481595e+02 -7.89605298e+02 4.19399573e+02 8 -1.54692889e+02 4.20587384e+02 -4.98624843e+02 | -1.54692889e+02 4.20587384e+02 -4.98624843e+02 9 1.15818125e+02 -1.40430564e+02 -7.10217054e+01 | 1.15818125e+02 -1.40430564e+02 -7.10217054e+01 10 5.57356359e+02 5.09448477e+02 1.50246976e+02 | 5.57356359e+02 5.09448477e+02 1.50246976e+02 11 -5.18481595e+02 -7.89605298e+02 4.19399573e+02 | -5.18481595e+02 -7.89605298e+02 4.19399573e+02 12 -1.54692889e+02 4.20587384e+02 -4.98624843e+02 | -1.54692889e+02 4.20587384e+02 -4.98624843e+02 13 1.15818125e+02 -1.40430564e+02 -7.10217054e+01 | 1.15818125e+02 -1.40430564e+02 -7.10217054e+01 14 5.57356359e+02 5.09448477e+02 1.50246976e+02 | 5.57356359e+02 5.09448477e+02 1.50246976e+02 15 -5.18481595e+02 -7.89605298e+02 4.19399573e+02 | -5.18481595e+02 -7.89605298e+02 4.19399573e+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)) = 1514.885655515253 2^p V(r_1,...,r_N) = 1514.8856555152547 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.44779066e+02 -3.70065775e+01 -9.37298264e+02 | -9.44779066e+02 -3.70065775e+01 -9.37298264e+02 1 1.05611229e+03 1.91476864e+02 -9.59708545e+02 | 1.05611229e+03 1.91476864e+02 -9.59708545e+02 2 8.77385291e+02 -3.61625295e+02 8.81332957e+02 | 8.77385291e+02 -3.61625295e+02 8.81332957e+02 3 -9.88718514e+02 2.07155008e+02 1.01567385e+03 | -9.88718514e+02 2.07155008e+02 1.01567385e+03 4 -9.44779066e+02 -3.70065775e+01 -9.37298264e+02 | -9.44779066e+02 -3.70065775e+01 -9.37298264e+02 5 1.05611229e+03 1.91476864e+02 -9.59708545e+02 | 1.05611229e+03 1.91476864e+02 -9.59708545e+02 6 8.77385291e+02 -3.61625295e+02 8.81332957e+02 | 8.77385291e+02 -3.61625295e+02 8.81332957e+02 7 -9.88718514e+02 2.07155008e+02 1.01567385e+03 | -9.88718514e+02 2.07155008e+02 1.01567385e+03 8 -9.44779066e+02 -3.70065775e+01 -9.37298264e+02 | -9.44779066e+02 -3.70065775e+01 -9.37298264e+02 9 1.05611229e+03 1.91476864e+02 -9.59708545e+02 | 1.05611229e+03 1.91476864e+02 -9.59708545e+02 10 8.77385291e+02 -3.61625295e+02 8.81332957e+02 | 8.77385291e+02 -3.61625295e+02 8.81332957e+02 11 -9.88718514e+02 2.07155008e+02 1.01567385e+03 | -9.88718514e+02 2.07155008e+02 1.01567385e+03 12 -9.44779066e+02 -3.70065775e+01 -9.37298264e+02 | -9.44779066e+02 -3.70065775e+01 -9.37298264e+02 13 1.05611229e+03 1.91476864e+02 -9.59708545e+02 | 1.05611229e+03 1.91476864e+02 -9.59708545e+02 14 8.77385291e+02 -3.61625295e+02 8.81332957e+02 | 8.77385291e+02 -3.61625295e+02 8.81332957e+02 15 -9.88718514e+02 2.07155008e+02 1.01567385e+03 | -9.88718514e+02 2.07155008e+02 1.01567385e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 811.6720342204064 2^p V(r_1,...,r_N) = 811.6720342204059 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.82417165e+02 -3.83725455e+02 -8.75015862e+02 | -5.82417165e+02 -3.83725455e+02 -8.75015862e+02 1 2.60828924e+02 1.87225048e+02 -4.30616422e+02 | 2.60828924e+02 1.87225048e+02 -4.30616422e+02 2 1.09518624e+03 -1.06680700e+03 7.66134175e+02 | 1.09518624e+03 -1.06680700e+03 7.66134175e+02 3 -7.73597996e+02 1.26330741e+03 5.39498110e+02 | -7.73597996e+02 1.26330741e+03 5.39498110e+02 4 -5.82417165e+02 -3.83725455e+02 -8.75015862e+02 | -5.82417165e+02 -3.83725455e+02 -8.75015862e+02 5 2.60828924e+02 1.87225048e+02 -4.30616422e+02 | 2.60828924e+02 1.87225048e+02 -4.30616422e+02 6 1.09518624e+03 -1.06680700e+03 7.66134175e+02 | 1.09518624e+03 -1.06680700e+03 7.66134175e+02 7 -7.73597996e+02 1.26330741e+03 5.39498110e+02 | -7.73597996e+02 1.26330741e+03 5.39498110e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 886.4560197016705 2^p V(r_1,...,r_N) = 886.4560197016715 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.07567532e+02 -2.03818688e+02 -1.11914328e+02 | -1.07567532e+02 -2.03818688e+02 -1.11914328e+02 1 5.00262917e+02 -3.26263672e+02 -8.33236848e+02 | 5.00262917e+02 -3.26263672e+02 -8.33236848e+02 2 1.63779461e+02 4.07466327e+02 4.75333411e+02 | 1.63779461e+02 4.07466327e+02 4.75333411e+02 3 -5.56474846e+02 1.22616033e+02 4.69817765e+02 | -5.56474846e+02 1.22616033e+02 4.69817765e+02 4 -1.07567532e+02 -2.03818688e+02 -1.11914328e+02 | -1.07567532e+02 -2.03818688e+02 -1.11914328e+02 5 5.00262917e+02 -3.26263672e+02 -8.33236848e+02 | 5.00262917e+02 -3.26263672e+02 -8.33236848e+02 6 1.63779461e+02 4.07466327e+02 4.75333411e+02 | 1.63779461e+02 4.07466327e+02 4.75333411e+02 7 -5.56474846e+02 1.22616033e+02 4.69817765e+02 | -5.56474846e+02 1.22616033e+02 4.69817765e+02 8 -1.07567532e+02 -2.03818688e+02 -1.11914328e+02 | -1.07567532e+02 -2.03818688e+02 -1.11914328e+02 9 5.00262917e+02 -3.26263672e+02 -8.33236848e+02 | 5.00262917e+02 -3.26263672e+02 -8.33236848e+02 10 1.63779461e+02 4.07466327e+02 4.75333411e+02 | 1.63779461e+02 4.07466327e+02 4.75333411e+02 11 -5.56474846e+02 1.22616033e+02 4.69817765e+02 | -5.56474846e+02 1.22616033e+02 4.69817765e+02 12 -1.07567532e+02 -2.03818688e+02 -1.11914328e+02 | -1.07567532e+02 -2.03818688e+02 -1.11914328e+02 13 5.00262917e+02 -3.26263672e+02 -8.33236848e+02 | 5.00262917e+02 -3.26263672e+02 -8.33236848e+02 14 1.63779461e+02 4.07466327e+02 4.75333411e+02 | 1.63779461e+02 4.07466327e+02 4.75333411e+02 15 -5.56474846e+02 1.22616033e+02 4.69817765e+02 | -5.56474846e+02 1.22616033e+02 4.69817765e+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)) = 502.83498710281515 2^p V(r_1,...,r_N) = 502.83498710281555 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.72575935e+02 -6.52534056e+02 -8.34575635e+02 | -1.72575935e+02 -6.52534056e+02 -8.34575635e+02 1 1.69824546e+02 -1.54718747e+02 -2.69142409e+02 | 1.69824546e+02 -1.54718747e+02 -2.69142409e+02 2 3.22712164e+02 3.62017935e+02 3.69922828e+02 | 3.22712164e+02 3.62017935e+02 3.69922828e+02 3 -3.19960775e+02 4.45234868e+02 7.33795216e+02 | -3.19960775e+02 4.45234868e+02 7.33795216e+02 4 -1.72575935e+02 -6.52534056e+02 -8.34575635e+02 | -1.72575935e+02 -6.52534056e+02 -8.34575635e+02 5 1.69824546e+02 -1.54718747e+02 -2.69142409e+02 | 1.69824546e+02 -1.54718747e+02 -2.69142409e+02 6 3.22712164e+02 3.62017935e+02 3.69922828e+02 | 3.22712164e+02 3.62017935e+02 3.69922828e+02 7 -3.19960775e+02 4.45234868e+02 7.33795216e+02 | -3.19960775e+02 4.45234868e+02 7.33795216e+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)) = 439.7624444656558 2^p V(r_1,...,r_N) = 439.7624444656563 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.10278369e+02 -3.11628141e+02 -1.21078641e+02 | -2.10278369e+02 -3.11628141e+02 -1.21078641e+02 1 4.60995714e+02 2.93982481e+02 -8.81994520e+01 | 4.60995714e+02 2.93982481e+02 -8.81994520e+01 2 3.58320918e+02 -4.39662026e+02 -7.55506093e+01 | 3.58320918e+02 -4.39662026e+02 -7.55506093e+01 3 -6.09038264e+02 4.57307686e+02 2.84828703e+02 | -6.09038264e+02 4.57307686e+02 2.84828703e+02 4 -2.10278369e+02 -3.11628141e+02 -1.21078641e+02 | -2.10278369e+02 -3.11628141e+02 -1.21078641e+02 5 4.60995714e+02 2.93982481e+02 -8.81994520e+01 | 4.60995714e+02 2.93982481e+02 -8.81994520e+01 6 3.58320918e+02 -4.39662026e+02 -7.55506093e+01 | 3.58320918e+02 -4.39662026e+02 -7.55506093e+01 7 -6.09038264e+02 4.57307686e+02 2.84828703e+02 | -6.09038264e+02 4.57307686e+02 2.84828703e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 71020.043455179 2^p V(r_1,...,r_N) = 71020.0434551766 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.03362303e+04 -7.23816691e+03 7.05034053e+03 | -1.03362303e+04 -7.23816691e+03 7.05034053e+03 1 6.37005232e+03 1.64906380e+04 -9.54602614e+03 | 6.37005232e+03 1.64906380e+04 -9.54602614e+03 2 8.99366886e+03 -1.58861178e+04 4.77287436e+03 | 8.99366886e+03 -1.58861178e+04 4.77287436e+03 3 -5.02749092e+03 6.63364669e+03 -2.27718875e+03 | -5.02749092e+03 6.63364669e+03 -2.27718875e+03 4 -1.03362303e+04 -7.23816691e+03 7.05034053e+03 | -1.03362303e+04 -7.23816691e+03 7.05034053e+03 5 6.37005232e+03 1.64906380e+04 -9.54602614e+03 | 6.37005232e+03 1.64906380e+04 -9.54602614e+03 6 8.99366886e+03 -1.58861178e+04 4.77287436e+03 | 8.99366886e+03 -1.58861178e+04 4.77287436e+03 7 -5.02749092e+03 6.63364669e+03 -2.27718875e+03 | -5.02749092e+03 6.63364669e+03 -2.27718875e+03 8 -1.03362303e+04 -7.23816691e+03 7.05034053e+03 | -1.03362303e+04 -7.23816691e+03 7.05034053e+03 9 6.37005232e+03 1.64906380e+04 -9.54602614e+03 | 6.37005232e+03 1.64906380e+04 -9.54602614e+03 10 8.99366886e+03 -1.58861178e+04 4.77287436e+03 | 8.99366886e+03 -1.58861178e+04 4.77287436e+03 11 -5.02749092e+03 6.63364669e+03 -2.27718875e+03 | -5.02749092e+03 6.63364669e+03 -2.27718875e+03 12 -1.03362303e+04 -7.23816691e+03 7.05034053e+03 | -1.03362303e+04 -7.23816691e+03 7.05034053e+03 13 6.37005232e+03 1.64906380e+04 -9.54602614e+03 | 6.37005232e+03 1.64906380e+04 -9.54602614e+03 14 8.99366886e+03 -1.58861178e+04 4.77287436e+03 | 8.99366886e+03 -1.58861178e+04 4.77287436e+03 15 -5.02749092e+03 6.63364669e+03 -2.27718875e+03 | -5.02749092e+03 6.63364669e+03 -2.27718875e+03 16 -1.03362303e+04 -7.23816691e+03 7.05034053e+03 | -1.03362303e+04 -7.23816691e+03 7.05034053e+03 17 6.37005232e+03 1.64906380e+04 -9.54602614e+03 | 6.37005232e+03 1.64906380e+04 -9.54602614e+03 18 8.99366886e+03 -1.58861178e+04 4.77287436e+03 | 8.99366886e+03 -1.58861178e+04 4.77287436e+03 19 -5.02749092e+03 6.63364669e+03 -2.27718875e+03 | -5.02749092e+03 6.63364669e+03 -2.27718875e+03 20 -1.03362303e+04 -7.23816691e+03 7.05034053e+03 | -1.03362303e+04 -7.23816691e+03 7.05034053e+03 21 6.37005232e+03 1.64906380e+04 -9.54602614e+03 | 6.37005232e+03 1.64906380e+04 -9.54602614e+03 22 8.99366886e+03 -1.58861178e+04 4.77287436e+03 | 8.99366886e+03 -1.58861178e+04 4.77287436e+03 23 -5.02749092e+03 6.63364669e+03 -2.27718875e+03 | -5.02749092e+03 6.63364669e+03 -2.27718875e+03 24 -1.03362303e+04 -7.23816691e+03 7.05034053e+03 | -1.03362303e+04 -7.23816691e+03 7.05034053e+03 25 6.37005232e+03 1.64906380e+04 -9.54602614e+03 | 6.37005232e+03 1.64906380e+04 -9.54602614e+03 26 8.99366886e+03 -1.58861178e+04 4.77287436e+03 | 8.99366886e+03 -1.58861178e+04 4.77287436e+03 27 -5.02749092e+03 6.63364669e+03 -2.27718875e+03 | -5.02749092e+03 6.63364669e+03 -2.27718875e+03 28 -1.03362303e+04 -7.23816691e+03 7.05034053e+03 | -1.03362303e+04 -7.23816691e+03 7.05034053e+03 29 6.37005232e+03 1.64906380e+04 -9.54602614e+03 | 6.37005232e+03 1.64906380e+04 -9.54602614e+03 30 8.99366886e+03 -1.58861178e+04 4.77287436e+03 | 8.99366886e+03 -1.58861178e+04 4.77287436e+03 31 -5.02749092e+03 6.63364669e+03 -2.27718875e+03 | -5.02749092e+03 6.63364669e+03 -2.27718875e+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)) = 48332.32583133585 2^p V(r_1,...,r_N) = 48332.325831335584 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.55591591e+03 -6.15110412e+03 -2.13421358e+04 | 6.55591591e+03 -6.15110412e+03 -2.13421358e+04 1 8.44120381e+03 -2.46347058e+03 -1.13628396e+04 | 8.44120381e+03 -2.46347058e+03 -1.13628396e+04 2 -2.28198848e+04 -1.03298526e+04 1.63604416e+04 | -2.28198848e+04 -1.03298526e+04 1.63604416e+04 3 7.82276504e+03 1.89444273e+04 1.63445337e+04 | 7.82276504e+03 1.89444273e+04 1.63445337e+04 4 6.55591591e+03 -6.15110412e+03 -2.13421358e+04 | 6.55591591e+03 -6.15110412e+03 -2.13421358e+04 5 8.44120381e+03 -2.46347058e+03 -1.13628396e+04 | 8.44120381e+03 -2.46347058e+03 -1.13628396e+04 6 -2.28198848e+04 -1.03298526e+04 1.63604416e+04 | -2.28198848e+04 -1.03298526e+04 1.63604416e+04 7 7.82276504e+03 1.89444273e+04 1.63445337e+04 | 7.82276504e+03 1.89444273e+04 1.63445337e+04 8 6.55591591e+03 -6.15110412e+03 -2.13421358e+04 | 6.55591591e+03 -6.15110412e+03 -2.13421358e+04 9 8.44120381e+03 -2.46347058e+03 -1.13628396e+04 | 8.44120381e+03 -2.46347058e+03 -1.13628396e+04 10 -2.28198848e+04 -1.03298526e+04 1.63604416e+04 | -2.28198848e+04 -1.03298526e+04 1.63604416e+04 11 7.82276504e+03 1.89444273e+04 1.63445337e+04 | 7.82276504e+03 1.89444273e+04 1.63445337e+04 12 6.55591591e+03 -6.15110412e+03 -2.13421358e+04 | 6.55591591e+03 -6.15110412e+03 -2.13421358e+04 13 8.44120381e+03 -2.46347058e+03 -1.13628396e+04 | 8.44120381e+03 -2.46347058e+03 -1.13628396e+04 14 -2.28198848e+04 -1.03298526e+04 1.63604416e+04 | -2.28198848e+04 -1.03298526e+04 1.63604416e+04 15 7.82276504e+03 1.89444273e+04 1.63445337e+04 | 7.82276504e+03 1.89444273e+04 1.63445337e+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)) = 29413.04567017075 2^p V(r_1,...,r_N) = 29413.045670170683 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.45901687e+04 -1.93661228e+04 -7.16024183e+03 | -1.45901687e+04 -1.93661228e+04 -7.16024183e+03 1 1.31208119e+04 1.50598771e+04 -4.54191746e+03 | 1.31208119e+04 1.50598771e+04 -4.54191746e+03 2 3.78184513e+03 -5.45699130e+03 4.83389488e+03 | 3.78184513e+03 -5.45699130e+03 4.83389488e+03 3 -2.31248833e+03 9.76323692e+03 6.86826441e+03 | -2.31248833e+03 9.76323692e+03 6.86826441e+03 4 -1.45901687e+04 -1.93661228e+04 -7.16024183e+03 | -1.45901687e+04 -1.93661228e+04 -7.16024183e+03 5 1.31208119e+04 1.50598771e+04 -4.54191746e+03 | 1.31208119e+04 1.50598771e+04 -4.54191746e+03 6 3.78184513e+03 -5.45699130e+03 4.83389488e+03 | 3.78184513e+03 -5.45699130e+03 4.83389488e+03 7 -2.31248833e+03 9.76323692e+03 6.86826441e+03 | -2.31248833e+03 9.76323692e+03 6.86826441e+03 8 -1.45901687e+04 -1.93661228e+04 -7.16024183e+03 | -1.45901687e+04 -1.93661228e+04 -7.16024183e+03 9 1.31208119e+04 1.50598771e+04 -4.54191746e+03 | 1.31208119e+04 1.50598771e+04 -4.54191746e+03 10 3.78184513e+03 -5.45699130e+03 4.83389488e+03 | 3.78184513e+03 -5.45699130e+03 4.83389488e+03 11 -2.31248833e+03 9.76323692e+03 6.86826441e+03 | -2.31248833e+03 9.76323692e+03 6.86826441e+03 12 -1.45901687e+04 -1.93661228e+04 -7.16024183e+03 | -1.45901687e+04 -1.93661228e+04 -7.16024183e+03 13 1.31208119e+04 1.50598771e+04 -4.54191746e+03 | 1.31208119e+04 1.50598771e+04 -4.54191746e+03 14 3.78184513e+03 -5.45699130e+03 4.83389488e+03 | 3.78184513e+03 -5.45699130e+03 4.83389488e+03 15 -2.31248833e+03 9.76323692e+03 6.86826441e+03 | -2.31248833e+03 9.76323692e+03 6.86826441e+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)) = 23520.28403609417 2^p V(r_1,...,r_N) = 23520.284036094174 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.65713929e+03 -2.98314968e+04 -3.56942289e+04 | -2.65713929e+03 -2.98314968e+04 -3.56942289e+04 1 6.03645456e+03 9.01249469e+03 -6.90366914e+03 | 6.03645456e+03 9.01249469e+03 -6.90366914e+03 2 1.13736665e+04 -1.44597116e+04 8.64317474e+03 | 1.13736665e+04 -1.44597116e+04 8.64317474e+03 3 -1.47529818e+04 3.52787138e+04 3.39547233e+04 | -1.47529818e+04 3.52787138e+04 3.39547233e+04 4 -2.65713929e+03 -2.98314968e+04 -3.56942289e+04 | -2.65713929e+03 -2.98314968e+04 -3.56942289e+04 5 6.03645456e+03 9.01249469e+03 -6.90366914e+03 | 6.03645456e+03 9.01249469e+03 -6.90366914e+03 6 1.13736665e+04 -1.44597116e+04 8.64317474e+03 | 1.13736665e+04 -1.44597116e+04 8.64317474e+03 7 -1.47529818e+04 3.52787138e+04 3.39547233e+04 | -1.47529818e+04 3.52787138e+04 3.39547233e+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)) = 27989.024787994626 2^p V(r_1,...,r_N) = 27989.024787994444 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.98651883e+03 3.87786353e+03 -3.02171359e+03 | -8.98651883e+03 3.87786353e+03 -3.02171359e+03 1 1.05966254e+04 4.95800609e+03 1.16052879e+04 | 1.05966254e+04 4.95800609e+03 1.16052879e+04 2 8.61749755e+03 -9.57018767e+03 -5.55004727e+03 | 8.61749755e+03 -9.57018767e+03 -5.55004727e+03 3 -1.02276041e+04 7.34318050e+02 -3.03352708e+03 | -1.02276041e+04 7.34318050e+02 -3.03352708e+03 4 -8.98651883e+03 3.87786353e+03 -3.02171359e+03 | -8.98651883e+03 3.87786353e+03 -3.02171359e+03 5 1.05966254e+04 4.95800609e+03 1.16052879e+04 | 1.05966254e+04 4.95800609e+03 1.16052879e+04 6 8.61749755e+03 -9.57018767e+03 -5.55004727e+03 | 8.61749755e+03 -9.57018767e+03 -5.55004727e+03 7 -1.02276041e+04 7.34318050e+02 -3.03352708e+03 | -1.02276041e+04 7.34318050e+02 -3.03352708e+03 8 -8.98651883e+03 3.87786353e+03 -3.02171359e+03 | -8.98651883e+03 3.87786353e+03 -3.02171359e+03 9 1.05966254e+04 4.95800609e+03 1.16052879e+04 | 1.05966254e+04 4.95800609e+03 1.16052879e+04 10 8.61749755e+03 -9.57018767e+03 -5.55004727e+03 | 8.61749755e+03 -9.57018767e+03 -5.55004727e+03 11 -1.02276041e+04 7.34318050e+02 -3.03352708e+03 | -1.02276041e+04 7.34318050e+02 -3.03352708e+03 12 -8.98651883e+03 3.87786353e+03 -3.02171359e+03 | -8.98651883e+03 3.87786353e+03 -3.02171359e+03 13 1.05966254e+04 4.95800609e+03 1.16052879e+04 | 1.05966254e+04 4.95800609e+03 1.16052879e+04 14 8.61749755e+03 -9.57018767e+03 -5.55004727e+03 | 8.61749755e+03 -9.57018767e+03 -5.55004727e+03 15 -1.02276041e+04 7.34318050e+02 -3.03352708e+03 | -1.02276041e+04 7.34318050e+02 -3.03352708e+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)) = 7452.514302085613 2^p V(r_1,...,r_N) = 7452.514302085611 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.82442023e+03 -8.52413997e+02 -5.38869990e+03 | -2.82442023e+03 -8.52413997e+02 -5.38869990e+03 1 2.23419410e+03 -8.29122152e+02 -1.55131673e+03 | 2.23419410e+03 -8.29122152e+02 -1.55131673e+03 2 9.96935952e+03 -6.84082106e+03 5.16737978e+03 | 9.96935952e+03 -6.84082106e+03 5.16737978e+03 3 -9.37913338e+03 8.52235721e+03 1.77263685e+03 | -9.37913338e+03 8.52235721e+03 1.77263685e+03 4 -2.82442023e+03 -8.52413997e+02 -5.38869990e+03 | -2.82442023e+03 -8.52413997e+02 -5.38869990e+03 5 2.23419410e+03 -8.29122152e+02 -1.55131673e+03 | 2.23419410e+03 -8.29122152e+02 -1.55131673e+03 6 9.96935952e+03 -6.84082106e+03 5.16737978e+03 | 9.96935952e+03 -6.84082106e+03 5.16737978e+03 7 -9.37913338e+03 8.52235721e+03 1.77263685e+03 | -9.37913338e+03 8.52235721e+03 1.77263685e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 15359.988586989173 2^p V(r_1,...,r_N) = 15359.988586989175 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.62447321e+04 -2.02582027e+04 -6.68152287e+02 | -1.62447321e+04 -2.02582027e+04 -6.68152287e+02 1 2.18898719e+04 2.13942854e+04 4.36389730e+02 | 2.18898719e+04 2.13942854e+04 4.36389730e+02 2 4.58285897e+03 -5.89719432e+03 4.00853764e+03 | 4.58285897e+03 -5.89719432e+03 4.00853764e+03 3 -1.02279988e+04 4.76111166e+03 -3.77677509e+03 | -1.02279988e+04 4.76111166e+03 -3.77677509e+03 4 -1.62447321e+04 -2.02582027e+04 -6.68152287e+02 | -1.62447321e+04 -2.02582027e+04 -6.68152287e+02 5 2.18898719e+04 2.13942854e+04 4.36389730e+02 | 2.18898719e+04 2.13942854e+04 4.36389730e+02 6 4.58285897e+03 -5.89719432e+03 4.00853764e+03 | 4.58285897e+03 -5.89719432e+03 4.00853764e+03 7 -1.02279988e+04 4.76111166e+03 -3.77677509e+03 | -1.02279988e+04 4.76111166e+03 -3.77677509e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 404817.68462908495 2^p V(r_1,...,r_N) = 404817.68462905975 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.85640948e+04 -6.10002239e+03 -1.31327270e+04 | -2.85640948e+04 -6.10002239e+03 -1.31327270e+04 1 5.12733501e+04 5.33043579e+04 -3.70597318e+04 | 5.12733501e+04 5.33043579e+04 -3.70597318e+04 2 1.84058446e+04 -6.28260523e+04 6.83117918e+04 | 1.84058446e+04 -6.28260523e+04 6.83117918e+04 3 -4.11150999e+04 1.56217167e+04 -1.81193329e+04 | -4.11150999e+04 1.56217167e+04 -1.81193329e+04 4 -2.85640948e+04 -6.10002239e+03 -1.31327270e+04 | -2.85640948e+04 -6.10002239e+03 -1.31327270e+04 5 5.12733501e+04 5.33043579e+04 -3.70597318e+04 | 5.12733501e+04 5.33043579e+04 -3.70597318e+04 6 1.84058446e+04 -6.28260523e+04 6.83117918e+04 | 1.84058446e+04 -6.28260523e+04 6.83117918e+04 7 -4.11150999e+04 1.56217167e+04 -1.81193329e+04 | -4.11150999e+04 1.56217167e+04 -1.81193329e+04 8 -2.85640948e+04 -6.10002239e+03 -1.31327270e+04 | -2.85640948e+04 -6.10002239e+03 -1.31327270e+04 9 5.12733501e+04 5.33043579e+04 -3.70597318e+04 | 5.12733501e+04 5.33043579e+04 -3.70597318e+04 10 1.84058446e+04 -6.28260523e+04 6.83117918e+04 | 1.84058446e+04 -6.28260523e+04 6.83117918e+04 11 -4.11150999e+04 1.56217167e+04 -1.81193329e+04 | -4.11150999e+04 1.56217167e+04 -1.81193329e+04 12 -2.85640948e+04 -6.10002239e+03 -1.31327270e+04 | -2.85640948e+04 -6.10002239e+03 -1.31327270e+04 13 5.12733501e+04 5.33043579e+04 -3.70597318e+04 | 5.12733501e+04 5.33043579e+04 -3.70597318e+04 14 1.84058446e+04 -6.28260523e+04 6.83117918e+04 | 1.84058446e+04 -6.28260523e+04 6.83117918e+04 15 -4.11150999e+04 1.56217167e+04 -1.81193329e+04 | -4.11150999e+04 1.56217167e+04 -1.81193329e+04 16 -2.85640948e+04 -6.10002239e+03 -1.31327270e+04 | -2.85640948e+04 -6.10002239e+03 -1.31327270e+04 17 5.12733501e+04 5.33043579e+04 -3.70597318e+04 | 5.12733501e+04 5.33043579e+04 -3.70597318e+04 18 1.84058446e+04 -6.28260523e+04 6.83117918e+04 | 1.84058446e+04 -6.28260523e+04 6.83117918e+04 19 -4.11150999e+04 1.56217167e+04 -1.81193329e+04 | -4.11150999e+04 1.56217167e+04 -1.81193329e+04 20 -2.85640948e+04 -6.10002239e+03 -1.31327270e+04 | -2.85640948e+04 -6.10002239e+03 -1.31327270e+04 21 5.12733501e+04 5.33043579e+04 -3.70597318e+04 | 5.12733501e+04 5.33043579e+04 -3.70597318e+04 22 1.84058446e+04 -6.28260523e+04 6.83117918e+04 | 1.84058446e+04 -6.28260523e+04 6.83117918e+04 23 -4.11150999e+04 1.56217167e+04 -1.81193329e+04 | -4.11150999e+04 1.56217167e+04 -1.81193329e+04 24 -2.85640948e+04 -6.10002239e+03 -1.31327270e+04 | -2.85640948e+04 -6.10002239e+03 -1.31327270e+04 25 5.12733501e+04 5.33043579e+04 -3.70597318e+04 | 5.12733501e+04 5.33043579e+04 -3.70597318e+04 26 1.84058446e+04 -6.28260523e+04 6.83117918e+04 | 1.84058446e+04 -6.28260523e+04 6.83117918e+04 27 -4.11150999e+04 1.56217167e+04 -1.81193329e+04 | -4.11150999e+04 1.56217167e+04 -1.81193329e+04 28 -2.85640948e+04 -6.10002239e+03 -1.31327270e+04 | -2.85640948e+04 -6.10002239e+03 -1.31327270e+04 29 5.12733501e+04 5.33043579e+04 -3.70597318e+04 | 5.12733501e+04 5.33043579e+04 -3.70597318e+04 30 1.84058446e+04 -6.28260523e+04 6.83117918e+04 | 1.84058446e+04 -6.28260523e+04 6.83117918e+04 31 -4.11150999e+04 1.56217167e+04 -1.81193329e+04 | -4.11150999e+04 1.56217167e+04 -1.81193329e+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)) = 224323.13939223415 2^p V(r_1,...,r_N) = 224323.1393922334 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.86182923e+04 2.39488538e+04 -4.63638434e+04 | 3.86182923e+04 2.39488538e+04 -4.63638434e+04 1 -1.08625855e+05 -5.47606075e+04 -1.34129490e+05 | -1.08625855e+05 -5.47606075e+04 -1.34129490e+05 2 -1.65523312e+04 5.21471849e+04 6.86991537e+04 | -1.65523312e+04 5.21471849e+04 6.86991537e+04 3 8.65598936e+04 -2.13354312e+04 1.11794179e+05 | 8.65598936e+04 -2.13354312e+04 1.11794179e+05 4 3.86182923e+04 2.39488538e+04 -4.63638434e+04 | 3.86182923e+04 2.39488538e+04 -4.63638434e+04 5 -1.08625855e+05 -5.47606075e+04 -1.34129490e+05 | -1.08625855e+05 -5.47606075e+04 -1.34129490e+05 6 -1.65523312e+04 5.21471849e+04 6.86991537e+04 | -1.65523312e+04 5.21471849e+04 6.86991537e+04 7 8.65598936e+04 -2.13354312e+04 1.11794179e+05 | 8.65598936e+04 -2.13354312e+04 1.11794179e+05 8 3.86182923e+04 2.39488538e+04 -4.63638434e+04 | 3.86182923e+04 2.39488538e+04 -4.63638434e+04 9 -1.08625855e+05 -5.47606075e+04 -1.34129490e+05 | -1.08625855e+05 -5.47606075e+04 -1.34129490e+05 10 -1.65523312e+04 5.21471849e+04 6.86991537e+04 | -1.65523312e+04 5.21471849e+04 6.86991537e+04 11 8.65598936e+04 -2.13354312e+04 1.11794179e+05 | 8.65598936e+04 -2.13354312e+04 1.11794179e+05 12 3.86182923e+04 2.39488538e+04 -4.63638434e+04 | 3.86182923e+04 2.39488538e+04 -4.63638434e+04 13 -1.08625855e+05 -5.47606075e+04 -1.34129490e+05 | -1.08625855e+05 -5.47606075e+04 -1.34129490e+05 14 -1.65523312e+04 5.21471849e+04 6.86991537e+04 | -1.65523312e+04 5.21471849e+04 6.86991537e+04 15 8.65598936e+04 -2.13354312e+04 1.11794179e+05 | 8.65598936e+04 -2.13354312e+04 1.11794179e+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)) = 200610.9511163294 2^p V(r_1,...,r_N) = 200610.95111632845 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.34555753e+04 -6.29507532e+04 4.11110744e+04 | -2.34555753e+04 -6.29507532e+04 4.11110744e+04 1 2.22440092e+04 6.04296893e+04 -2.78948629e+04 | 2.22440092e+04 6.04296893e+04 -2.78948629e+04 2 6.73794350e+04 -1.01920417e+05 9.35491344e+03 | 6.73794350e+04 -1.01920417e+05 9.35491344e+03 3 -6.61678689e+04 1.04441481e+05 -2.25711249e+04 | -6.61678689e+04 1.04441481e+05 -2.25711249e+04 4 -2.34555753e+04 -6.29507532e+04 4.11110744e+04 | -2.34555753e+04 -6.29507532e+04 4.11110744e+04 5 2.22440092e+04 6.04296893e+04 -2.78948629e+04 | 2.22440092e+04 6.04296893e+04 -2.78948629e+04 6 6.73794350e+04 -1.01920417e+05 9.35491344e+03 | 6.73794350e+04 -1.01920417e+05 9.35491344e+03 7 -6.61678689e+04 1.04441481e+05 -2.25711249e+04 | -6.61678689e+04 1.04441481e+05 -2.25711249e+04 8 -2.34555753e+04 -6.29507532e+04 4.11110744e+04 | -2.34555753e+04 -6.29507532e+04 4.11110744e+04 9 2.22440092e+04 6.04296893e+04 -2.78948629e+04 | 2.22440092e+04 6.04296893e+04 -2.78948629e+04 10 6.73794350e+04 -1.01920417e+05 9.35491344e+03 | 6.73794350e+04 -1.01920417e+05 9.35491344e+03 11 -6.61678689e+04 1.04441481e+05 -2.25711249e+04 | -6.61678689e+04 1.04441481e+05 -2.25711249e+04 12 -2.34555753e+04 -6.29507532e+04 4.11110744e+04 | -2.34555753e+04 -6.29507532e+04 4.11110744e+04 13 2.22440092e+04 6.04296893e+04 -2.78948629e+04 | 2.22440092e+04 6.04296893e+04 -2.78948629e+04 14 6.73794350e+04 -1.01920417e+05 9.35491344e+03 | 6.73794350e+04 -1.01920417e+05 9.35491344e+03 15 -6.61678689e+04 1.04441481e+05 -2.25711249e+04 | -6.61678689e+04 1.04441481e+05 -2.25711249e+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)) = 82044.8814429281 2^p V(r_1,...,r_N) = 82044.88144292813 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.02783117e+04 -1.17731079e+05 -5.33931934e+04 | 5.02783117e+04 -1.17731079e+05 -5.33931934e+04 1 -6.94440876e+04 7.29014235e+04 -4.48053344e+04 | -6.94440876e+04 7.29014235e+04 -4.48053344e+04 2 9.98790593e+03 -2.38063224e+04 1.90602977e+04 | 9.98790593e+03 -2.38063224e+04 1.90602977e+04 3 9.17786998e+03 6.86359775e+04 7.91382301e+04 | 9.17786998e+03 6.86359775e+04 7.91382301e+04 4 5.02783117e+04 -1.17731079e+05 -5.33931934e+04 | 5.02783117e+04 -1.17731079e+05 -5.33931934e+04 5 -6.94440876e+04 7.29014235e+04 -4.48053344e+04 | -6.94440876e+04 7.29014235e+04 -4.48053344e+04 6 9.98790593e+03 -2.38063224e+04 1.90602977e+04 | 9.98790593e+03 -2.38063224e+04 1.90602977e+04 7 9.17786998e+03 6.86359775e+04 7.91382301e+04 | 9.17786998e+03 6.86359775e+04 7.91382301e+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)) = 591839.3951092699 2^p V(r_1,...,r_N) = 591839.3951092662 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.86976741e+05 1.64234111e+05 -7.92146941e+04 | -1.86976741e+05 1.64234111e+05 -7.92146941e+04 1 4.02023684e+05 -2.46333364e+05 -4.33193882e+05 | 4.02023684e+05 -2.46333364e+05 -4.33193882e+05 2 1.08800736e+05 1.97217744e+05 1.88993517e+05 | 1.08800736e+05 1.97217744e+05 1.88993517e+05 3 -3.23847680e+05 -1.15118491e+05 3.23415058e+05 | -3.23847680e+05 -1.15118491e+05 3.23415058e+05 4 -1.86976741e+05 1.64234111e+05 -7.92146941e+04 | -1.86976741e+05 1.64234111e+05 -7.92146941e+04 5 4.02023684e+05 -2.46333364e+05 -4.33193882e+05 | 4.02023684e+05 -2.46333364e+05 -4.33193882e+05 6 1.08800736e+05 1.97217744e+05 1.88993517e+05 | 1.08800736e+05 1.97217744e+05 1.88993517e+05 7 -3.23847680e+05 -1.15118491e+05 3.23415058e+05 | -3.23847680e+05 -1.15118491e+05 3.23415058e+05 8 -1.86976741e+05 1.64234111e+05 -7.92146941e+04 | -1.86976741e+05 1.64234111e+05 -7.92146941e+04 9 4.02023684e+05 -2.46333364e+05 -4.33193882e+05 | 4.02023684e+05 -2.46333364e+05 -4.33193882e+05 10 1.08800736e+05 1.97217744e+05 1.88993517e+05 | 1.08800736e+05 1.97217744e+05 1.88993517e+05 11 -3.23847680e+05 -1.15118491e+05 3.23415058e+05 | -3.23847680e+05 -1.15118491e+05 3.23415058e+05 12 -1.86976741e+05 1.64234111e+05 -7.92146941e+04 | -1.86976741e+05 1.64234111e+05 -7.92146941e+04 13 4.02023684e+05 -2.46333364e+05 -4.33193882e+05 | 4.02023684e+05 -2.46333364e+05 -4.33193882e+05 14 1.08800736e+05 1.97217744e+05 1.88993517e+05 | 1.08800736e+05 1.97217744e+05 1.88993517e+05 15 -3.23847680e+05 -1.15118491e+05 3.23415058e+05 | -3.23847680e+05 -1.15118491e+05 3.23415058e+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)) = 71306.6979476677 2^p V(r_1,...,r_N) = 71306.6979476677 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.98705446e+04 4.10040124e+04 -2.37071288e+04 | -4.98705446e+04 4.10040124e+04 -2.37071288e+04 1 3.55726581e+04 -9.58069705e+04 -9.44615920e+04 | 3.55726581e+04 -9.58069705e+04 -9.44615920e+04 2 4.13002039e+04 7.47073777e+04 9.23013708e+04 | 4.13002039e+04 7.47073777e+04 9.23013708e+04 3 -2.70023175e+04 -1.99044195e+04 2.58673500e+04 | -2.70023175e+04 -1.99044195e+04 2.58673500e+04 4 -4.98705446e+04 4.10040124e+04 -2.37071288e+04 | -4.98705446e+04 4.10040124e+04 -2.37071288e+04 5 3.55726581e+04 -9.58069705e+04 -9.44615920e+04 | 3.55726581e+04 -9.58069705e+04 -9.44615920e+04 6 4.13002039e+04 7.47073777e+04 9.23013708e+04 | 4.13002039e+04 7.47073777e+04 9.23013708e+04 7 -2.70023175e+04 -1.99044195e+04 2.58673500e+04 | -2.70023175e+04 -1.99044195e+04 2.58673500e+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)) = 95818.98226979734 2^p V(r_1,...,r_N) = 95818.98226979733 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.33813869e+04 -4.49474671e+04 -1.14502212e+04 | -3.33813869e+04 -4.49474671e+04 -1.14502212e+04 1 1.54757808e+05 4.50246251e+04 1.25617075e+05 | 1.54757808e+05 4.50246251e+04 1.25617075e+05 2 2.98612891e+04 -2.39672029e+04 1.46342261e+04 | 2.98612891e+04 -2.39672029e+04 1.46342261e+04 3 -1.51237710e+05 2.38900448e+04 -1.28801080e+05 | -1.51237710e+05 2.38900448e+04 -1.28801080e+05 4 -3.33813869e+04 -4.49474671e+04 -1.14502212e+04 | -3.33813869e+04 -4.49474671e+04 -1.14502212e+04 5 1.54757808e+05 4.50246251e+04 1.25617075e+05 | 1.54757808e+05 4.50246251e+04 1.25617075e+05 6 2.98612891e+04 -2.39672029e+04 1.46342261e+04 | 2.98612891e+04 -2.39672029e+04 1.46342261e+04 7 -1.51237710e+05 2.38900448e+04 -1.28801080e+05 | -1.51237710e+05 2.38900448e+04 -1.28801080e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 276416.9902829495 2^p V(r_1,...,r_N) = 276416.9902829555 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.81156137e+04 3.09676420e+04 -4.38711458e+04 | -3.81156137e+04 3.09676420e+04 -4.38711458e+04 1 3.69983539e+04 -1.20890589e+04 1.62963479e+04 | 3.69983539e+04 -1.20890589e+04 1.62963479e+04 2 5.89836109e+04 3.69036136e+04 2.04616837e+04 | 5.89836109e+04 3.69036136e+04 2.04616837e+04 3 -5.78663511e+04 -5.57821968e+04 7.11311421e+03 | -5.78663511e+04 -5.57821968e+04 7.11311421e+03 4 -3.81156137e+04 3.09676420e+04 -4.38711458e+04 | -3.81156137e+04 3.09676420e+04 -4.38711458e+04 5 3.69983539e+04 -1.20890589e+04 1.62963479e+04 | 3.69983539e+04 -1.20890589e+04 1.62963479e+04 6 5.89836109e+04 3.69036136e+04 2.04616837e+04 | 5.89836109e+04 3.69036136e+04 2.04616837e+04 7 -5.78663511e+04 -5.57821968e+04 7.11311421e+03 | -5.78663511e+04 -5.57821968e+04 7.11311421e+03 8 -3.81156137e+04 3.09676420e+04 -4.38711458e+04 | -3.81156137e+04 3.09676420e+04 -4.38711458e+04 9 3.69983539e+04 -1.20890589e+04 1.62963479e+04 | 3.69983539e+04 -1.20890589e+04 1.62963479e+04 10 5.89836109e+04 3.69036136e+04 2.04616837e+04 | 5.89836109e+04 3.69036136e+04 2.04616837e+04 11 -5.78663511e+04 -5.57821968e+04 7.11311421e+03 | -5.78663511e+04 -5.57821968e+04 7.11311421e+03 12 -3.81156137e+04 3.09676420e+04 -4.38711458e+04 | -3.81156137e+04 3.09676420e+04 -4.38711458e+04 13 3.69983539e+04 -1.20890589e+04 1.62963479e+04 | 3.69983539e+04 -1.20890589e+04 1.62963479e+04 14 5.89836109e+04 3.69036136e+04 2.04616837e+04 | 5.89836109e+04 3.69036136e+04 2.04616837e+04 15 -5.78663511e+04 -5.57821968e+04 7.11311421e+03 | -5.78663511e+04 -5.57821968e+04 7.11311421e+03 16 -3.81156137e+04 3.09676420e+04 -4.38711458e+04 | -3.81156137e+04 3.09676420e+04 -4.38711458e+04 17 3.69983539e+04 -1.20890589e+04 1.62963479e+04 | 3.69983539e+04 -1.20890589e+04 1.62963479e+04 18 5.89836109e+04 3.69036136e+04 2.04616837e+04 | 5.89836109e+04 3.69036136e+04 2.04616837e+04 19 -5.78663511e+04 -5.57821968e+04 7.11311421e+03 | -5.78663511e+04 -5.57821968e+04 7.11311421e+03 20 -3.81156137e+04 3.09676420e+04 -4.38711458e+04 | -3.81156137e+04 3.09676420e+04 -4.38711458e+04 21 3.69983539e+04 -1.20890589e+04 1.62963479e+04 | 3.69983539e+04 -1.20890589e+04 1.62963479e+04 22 5.89836109e+04 3.69036136e+04 2.04616837e+04 | 5.89836109e+04 3.69036136e+04 2.04616837e+04 23 -5.78663511e+04 -5.57821968e+04 7.11311421e+03 | -5.78663511e+04 -5.57821968e+04 7.11311421e+03 24 -3.81156137e+04 3.09676420e+04 -4.38711458e+04 | -3.81156137e+04 3.09676420e+04 -4.38711458e+04 25 3.69983539e+04 -1.20890589e+04 1.62963479e+04 | 3.69983539e+04 -1.20890589e+04 1.62963479e+04 26 5.89836109e+04 3.69036136e+04 2.04616837e+04 | 5.89836109e+04 3.69036136e+04 2.04616837e+04 27 -5.78663511e+04 -5.57821968e+04 7.11311421e+03 | -5.78663511e+04 -5.57821968e+04 7.11311421e+03 28 -3.81156137e+04 3.09676420e+04 -4.38711458e+04 | -3.81156137e+04 3.09676420e+04 -4.38711458e+04 29 3.69983539e+04 -1.20890589e+04 1.62963479e+04 | 3.69983539e+04 -1.20890589e+04 1.62963479e+04 30 5.89836109e+04 3.69036136e+04 2.04616837e+04 | 5.89836109e+04 3.69036136e+04 2.04616837e+04 31 -5.78663511e+04 -5.57821968e+04 7.11311421e+03 | -5.78663511e+04 -5.57821968e+04 7.11311421e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 111080.68192996692 2^p V(r_1,...,r_N) = 111080.68192996722 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.36871018e+04 -5.72132124e+04 -4.48488720e+04 | -5.36871018e+04 -5.72132124e+04 -4.48488720e+04 1 5.21593694e+04 4.18543045e+04 -2.04441019e+04 | 5.21593694e+04 4.18543045e+04 -2.04441019e+04 2 2.16015215e+04 -1.01646072e+04 2.62229281e+04 | 2.16015215e+04 -1.01646072e+04 2.62229281e+04 3 -2.00737890e+04 2.55235151e+04 3.90700458e+04 | -2.00737890e+04 2.55235151e+04 3.90700458e+04 4 -5.36871018e+04 -5.72132124e+04 -4.48488720e+04 | -5.36871018e+04 -5.72132124e+04 -4.48488720e+04 5 5.21593694e+04 4.18543045e+04 -2.04441019e+04 | 5.21593694e+04 4.18543045e+04 -2.04441019e+04 6 2.16015215e+04 -1.01646072e+04 2.62229281e+04 | 2.16015215e+04 -1.01646072e+04 2.62229281e+04 7 -2.00737890e+04 2.55235151e+04 3.90700458e+04 | -2.00737890e+04 2.55235151e+04 3.90700458e+04 8 -5.36871018e+04 -5.72132124e+04 -4.48488720e+04 | -5.36871018e+04 -5.72132124e+04 -4.48488720e+04 9 5.21593694e+04 4.18543045e+04 -2.04441019e+04 | 5.21593694e+04 4.18543045e+04 -2.04441019e+04 10 2.16015215e+04 -1.01646072e+04 2.62229281e+04 | 2.16015215e+04 -1.01646072e+04 2.62229281e+04 11 -2.00737890e+04 2.55235151e+04 3.90700458e+04 | -2.00737890e+04 2.55235151e+04 3.90700458e+04 12 -5.36871018e+04 -5.72132124e+04 -4.48488720e+04 | -5.36871018e+04 -5.72132124e+04 -4.48488720e+04 13 5.21593694e+04 4.18543045e+04 -2.04441019e+04 | 5.21593694e+04 4.18543045e+04 -2.04441019e+04 14 2.16015215e+04 -1.01646072e+04 2.62229281e+04 | 2.16015215e+04 -1.01646072e+04 2.62229281e+04 15 -2.00737890e+04 2.55235151e+04 3.90700458e+04 | -2.00737890e+04 2.55235151e+04 3.90700458e+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)) = 438135.79170229967 2^p V(r_1,...,r_N) = 438135.7917023033 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.71927488e+05 -2.33109157e+05 -2.91527158e+05 | -1.71927488e+05 -2.33109157e+05 -2.91527158e+05 1 7.98800891e+04 1.18431403e+05 -7.83349704e+04 | 7.98800891e+04 1.18431403e+05 -7.83349704e+04 2 2.31657931e+05 -1.63159348e+05 1.59686479e+05 | 2.31657931e+05 -1.63159348e+05 1.59686479e+05 3 -1.39610532e+05 2.77837102e+05 2.10175649e+05 | -1.39610532e+05 2.77837102e+05 2.10175649e+05 4 -1.71927488e+05 -2.33109157e+05 -2.91527158e+05 | -1.71927488e+05 -2.33109157e+05 -2.91527158e+05 5 7.98800891e+04 1.18431403e+05 -7.83349704e+04 | 7.98800891e+04 1.18431403e+05 -7.83349704e+04 6 2.31657931e+05 -1.63159348e+05 1.59686479e+05 | 2.31657931e+05 -1.63159348e+05 1.59686479e+05 7 -1.39610532e+05 2.77837102e+05 2.10175649e+05 | -1.39610532e+05 2.77837102e+05 2.10175649e+05 8 -1.71927488e+05 -2.33109157e+05 -2.91527158e+05 | -1.71927488e+05 -2.33109157e+05 -2.91527158e+05 9 7.98800891e+04 1.18431403e+05 -7.83349704e+04 | 7.98800891e+04 1.18431403e+05 -7.83349704e+04 10 2.31657931e+05 -1.63159348e+05 1.59686479e+05 | 2.31657931e+05 -1.63159348e+05 1.59686479e+05 11 -1.39610532e+05 2.77837102e+05 2.10175649e+05 | -1.39610532e+05 2.77837102e+05 2.10175649e+05 12 -1.71927488e+05 -2.33109157e+05 -2.91527158e+05 | -1.71927488e+05 -2.33109157e+05 -2.91527158e+05 13 7.98800891e+04 1.18431403e+05 -7.83349704e+04 | 7.98800891e+04 1.18431403e+05 -7.83349704e+04 14 2.31657931e+05 -1.63159348e+05 1.59686479e+05 | 2.31657931e+05 -1.63159348e+05 1.59686479e+05 15 -1.39610532e+05 2.77837102e+05 2.10175649e+05 | -1.39610532e+05 2.77837102e+05 2.10175649e+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)) = 69200.94576128498 2^p V(r_1,...,r_N) = 69200.94576128494 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.08012865e+04 -2.14525316e+04 -2.78790282e+04 | -2.08012865e+04 -2.14525316e+04 -2.78790282e+04 1 1.37969527e+05 2.69382347e+04 -1.26221639e+05 | 1.37969527e+05 2.69382347e+04 -1.26221639e+05 2 1.71126351e+04 -9.19206877e+03 2.29971367e+04 | 1.71126351e+04 -9.19206877e+03 2.29971367e+04 3 -1.34280876e+05 3.70636567e+03 1.31103531e+05 | -1.34280876e+05 3.70636567e+03 1.31103531e+05 4 -2.08012865e+04 -2.14525316e+04 -2.78790282e+04 | -2.08012865e+04 -2.14525316e+04 -2.78790282e+04 5 1.37969527e+05 2.69382347e+04 -1.26221639e+05 | 1.37969527e+05 2.69382347e+04 -1.26221639e+05 6 1.71126351e+04 -9.19206877e+03 2.29971367e+04 | 1.71126351e+04 -9.19206877e+03 2.29971367e+04 7 -1.34280876e+05 3.70636567e+03 1.31103531e+05 | -1.34280876e+05 3.70636567e+03 1.31103531e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 75947.47725692598 2^p V(r_1,...,r_N) = 75947.47725692591 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.64434925e+04 4.59159746e+02 -1.39010107e+04 | -2.64434925e+04 4.59159746e+02 -1.39010107e+04 1 3.43240164e+04 1.66972089e+04 -1.42489029e+04 | 3.43240164e+04 1.66972089e+04 -1.42489029e+04 2 1.30338102e+04 -7.27193277e+03 1.16154388e+04 | 1.30338102e+04 -7.27193277e+03 1.16154388e+04 3 -2.09143340e+04 -9.88443587e+03 1.65344748e+04 | -2.09143340e+04 -9.88443587e+03 1.65344748e+04 4 -2.64434925e+04 4.59159746e+02 -1.39010107e+04 | -2.64434925e+04 4.59159746e+02 -1.39010107e+04 5 3.43240164e+04 1.66972089e+04 -1.42489029e+04 | 3.43240164e+04 1.66972089e+04 -1.42489029e+04 6 1.30338102e+04 -7.27193277e+03 1.16154388e+04 | 1.30338102e+04 -7.27193277e+03 1.16154388e+04 7 -2.09143340e+04 -9.88443587e+03 1.65344748e+04 | -2.09143340e+04 -9.88443587e+03 1.65344748e+04 8 -2.64434925e+04 4.59159746e+02 -1.39010107e+04 | -2.64434925e+04 4.59159746e+02 -1.39010107e+04 9 3.43240164e+04 1.66972089e+04 -1.42489029e+04 | 3.43240164e+04 1.66972089e+04 -1.42489029e+04 10 1.30338102e+04 -7.27193277e+03 1.16154388e+04 | 1.30338102e+04 -7.27193277e+03 1.16154388e+04 11 -2.09143340e+04 -9.88443587e+03 1.65344748e+04 | -2.09143340e+04 -9.88443587e+03 1.65344748e+04 12 -2.64434925e+04 4.59159746e+02 -1.39010107e+04 | -2.64434925e+04 4.59159746e+02 -1.39010107e+04 13 3.43240164e+04 1.66972089e+04 -1.42489029e+04 | 3.43240164e+04 1.66972089e+04 -1.42489029e+04 14 1.30338102e+04 -7.27193277e+03 1.16154388e+04 | 1.30338102e+04 -7.27193277e+03 1.16154388e+04 15 -2.09143340e+04 -9.88443587e+03 1.65344748e+04 | -2.09143340e+04 -9.88443587e+03 1.65344748e+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)) = 32566.088407815976 2^p V(r_1,...,r_N) = 32566.088407815987 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.89612205e+04 2.76730985e+04 -4.10642984e+04 | -1.89612205e+04 2.76730985e+04 -4.10642984e+04 1 1.28503384e+04 -1.77876750e+04 -1.94813112e+04 | 1.28503384e+04 -1.77876750e+04 -1.94813112e+04 2 1.72314375e+04 1.71515128e+04 3.02678090e+04 | 1.72314375e+04 1.71515128e+04 3.02678090e+04 3 -1.11205554e+04 -2.70369363e+04 3.02778006e+04 | -1.11205554e+04 -2.70369363e+04 3.02778006e+04 4 -1.89612205e+04 2.76730985e+04 -4.10642984e+04 | -1.89612205e+04 2.76730985e+04 -4.10642984e+04 5 1.28503384e+04 -1.77876750e+04 -1.94813112e+04 | 1.28503384e+04 -1.77876750e+04 -1.94813112e+04 6 1.72314375e+04 1.71515128e+04 3.02678090e+04 | 1.72314375e+04 1.71515128e+04 3.02678090e+04 7 -1.11205554e+04 -2.70369363e+04 3.02778006e+04 | -1.11205554e+04 -2.70369363e+04 3.02778006e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 86098.62226724818 2^p V(r_1,...,r_N) = 86098.62226724817 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.85064133e+04 -3.58330334e+04 -2.77093836e+04 | -1.85064133e+04 -3.58330334e+04 -2.77093836e+04 1 4.24379640e+04 1.38927744e+05 -1.39521612e+05 | 4.24379640e+04 1.38927744e+05 -1.39521612e+05 2 3.99496381e+03 -1.55372693e+05 1.42319716e+05 | 3.99496381e+03 -1.55372693e+05 1.42319716e+05 3 -2.79265146e+04 5.22779825e+04 2.49112793e+04 | -2.79265146e+04 5.22779825e+04 2.49112793e+04 4 -1.85064133e+04 -3.58330334e+04 -2.77093836e+04 | -1.85064133e+04 -3.58330334e+04 -2.77093836e+04 5 4.24379640e+04 1.38927744e+05 -1.39521612e+05 | 4.24379640e+04 1.38927744e+05 -1.39521612e+05 6 3.99496381e+03 -1.55372693e+05 1.42319716e+05 | 3.99496381e+03 -1.55372693e+05 1.42319716e+05 7 -2.79265146e+04 5.22779825e+04 2.49112793e+04 | -2.79265146e+04 5.22779825e+04 2.49112793e+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)) = 183904.05387460865 2^p V(r_1,...,r_N) = 183904.05387460752 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.68966947e+03 -7.66157709e+04 -6.93074986e+04 | 6.68966947e+03 -7.66157709e+04 -6.93074986e+04 1 9.57172078e+03 1.59071412e+04 4.31647807e+03 | 9.57172078e+03 1.59071412e+04 4.31647807e+03 2 -5.70074287e+03 -1.00097954e+04 -7.83884584e+03 | -5.70074287e+03 -1.00097954e+04 -7.83884584e+03 3 -1.05606474e+04 7.07184251e+04 7.28298663e+04 | -1.05606474e+04 7.07184251e+04 7.28298663e+04 4 6.68966947e+03 -7.66157709e+04 -6.93074986e+04 | 6.68966947e+03 -7.66157709e+04 -6.93074986e+04 5 9.57172078e+03 1.59071412e+04 4.31647807e+03 | 9.57172078e+03 1.59071412e+04 4.31647807e+03 6 -5.70074287e+03 -1.00097954e+04 -7.83884584e+03 | -5.70074287e+03 -1.00097954e+04 -7.83884584e+03 7 -1.05606474e+04 7.07184251e+04 7.28298663e+04 | -1.05606474e+04 7.07184251e+04 7.28298663e+04 8 6.68966947e+03 -7.66157709e+04 -6.93074986e+04 | 6.68966947e+03 -7.66157709e+04 -6.93074986e+04 9 9.57172078e+03 1.59071412e+04 4.31647807e+03 | 9.57172078e+03 1.59071412e+04 4.31647807e+03 10 -5.70074287e+03 -1.00097954e+04 -7.83884584e+03 | -5.70074287e+03 -1.00097954e+04 -7.83884584e+03 11 -1.05606474e+04 7.07184251e+04 7.28298663e+04 | -1.05606474e+04 7.07184251e+04 7.28298663e+04 12 6.68966947e+03 -7.66157709e+04 -6.93074986e+04 | 6.68966947e+03 -7.66157709e+04 -6.93074986e+04 13 9.57172078e+03 1.59071412e+04 4.31647807e+03 | 9.57172078e+03 1.59071412e+04 4.31647807e+03 14 -5.70074287e+03 -1.00097954e+04 -7.83884584e+03 | -5.70074287e+03 -1.00097954e+04 -7.83884584e+03 15 -1.05606474e+04 7.07184251e+04 7.28298663e+04 | -1.05606474e+04 7.07184251e+04 7.28298663e+04 16 6.68966947e+03 -7.66157709e+04 -6.93074986e+04 | 6.68966947e+03 -7.66157709e+04 -6.93074986e+04 17 9.57172078e+03 1.59071412e+04 4.31647807e+03 | 9.57172078e+03 1.59071412e+04 4.31647807e+03 18 -5.70074287e+03 -1.00097954e+04 -7.83884584e+03 | -5.70074287e+03 -1.00097954e+04 -7.83884584e+03 19 -1.05606474e+04 7.07184251e+04 7.28298663e+04 | -1.05606474e+04 7.07184251e+04 7.28298663e+04 20 6.68966947e+03 -7.66157709e+04 -6.93074986e+04 | 6.68966947e+03 -7.66157709e+04 -6.93074986e+04 21 9.57172078e+03 1.59071412e+04 4.31647807e+03 | 9.57172078e+03 1.59071412e+04 4.31647807e+03 22 -5.70074287e+03 -1.00097954e+04 -7.83884584e+03 | -5.70074287e+03 -1.00097954e+04 -7.83884584e+03 23 -1.05606474e+04 7.07184251e+04 7.28298663e+04 | -1.05606474e+04 7.07184251e+04 7.28298663e+04 24 6.68966947e+03 -7.66157709e+04 -6.93074986e+04 | 6.68966947e+03 -7.66157709e+04 -6.93074986e+04 25 9.57172078e+03 1.59071412e+04 4.31647807e+03 | 9.57172078e+03 1.59071412e+04 4.31647807e+03 26 -5.70074287e+03 -1.00097954e+04 -7.83884584e+03 | -5.70074287e+03 -1.00097954e+04 -7.83884584e+03 27 -1.05606474e+04 7.07184251e+04 7.28298663e+04 | -1.05606474e+04 7.07184251e+04 7.28298663e+04 28 6.68966947e+03 -7.66157709e+04 -6.93074986e+04 | 6.68966947e+03 -7.66157709e+04 -6.93074986e+04 29 9.57172078e+03 1.59071412e+04 4.31647807e+03 | 9.57172078e+03 1.59071412e+04 4.31647807e+03 30 -5.70074287e+03 -1.00097954e+04 -7.83884584e+03 | -5.70074287e+03 -1.00097954e+04 -7.83884584e+03 31 -1.05606474e+04 7.07184251e+04 7.28298663e+04 | -1.05606474e+04 7.07184251e+04 7.28298663e+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)) = 43878.31240855114 2^p V(r_1,...,r_N) = 43878.312408551334 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.77228571e+03 8.76535685e+03 -1.08293075e+04 | 2.77228571e+03 8.76535685e+03 -1.08293075e+04 1 4.98014129e+03 -1.00840746e+04 -5.94557044e+03 | 4.98014129e+03 -1.00840746e+04 -5.94557044e+03 2 -2.46255796e+04 -1.54530301e+04 8.92515246e+03 | -2.46255796e+04 -1.54530301e+04 8.92515246e+03 3 1.68731526e+04 1.67717479e+04 7.84972544e+03 | 1.68731526e+04 1.67717479e+04 7.84972544e+03 4 2.77228571e+03 8.76535685e+03 -1.08293075e+04 | 2.77228571e+03 8.76535685e+03 -1.08293075e+04 5 4.98014129e+03 -1.00840746e+04 -5.94557044e+03 | 4.98014129e+03 -1.00840746e+04 -5.94557044e+03 6 -2.46255796e+04 -1.54530301e+04 8.92515246e+03 | -2.46255796e+04 -1.54530301e+04 8.92515246e+03 7 1.68731526e+04 1.67717479e+04 7.84972544e+03 | 1.68731526e+04 1.67717479e+04 7.84972544e+03 8 2.77228571e+03 8.76535685e+03 -1.08293075e+04 | 2.77228571e+03 8.76535685e+03 -1.08293075e+04 9 4.98014129e+03 -1.00840746e+04 -5.94557044e+03 | 4.98014129e+03 -1.00840746e+04 -5.94557044e+03 10 -2.46255796e+04 -1.54530301e+04 8.92515246e+03 | -2.46255796e+04 -1.54530301e+04 8.92515246e+03 11 1.68731526e+04 1.67717479e+04 7.84972544e+03 | 1.68731526e+04 1.67717479e+04 7.84972544e+03 12 2.77228571e+03 8.76535685e+03 -1.08293075e+04 | 2.77228571e+03 8.76535685e+03 -1.08293075e+04 13 4.98014129e+03 -1.00840746e+04 -5.94557044e+03 | 4.98014129e+03 -1.00840746e+04 -5.94557044e+03 14 -2.46255796e+04 -1.54530301e+04 8.92515246e+03 | -2.46255796e+04 -1.54530301e+04 8.92515246e+03 15 1.68731526e+04 1.67717479e+04 7.84972544e+03 | 1.68731526e+04 1.67717479e+04 7.84972544e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 54156.49283241803 2^p V(r_1,...,r_N) = 54156.492832418226 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.38498555e+03 -1.75399001e+04 -6.72727689e+03 | 1.38498555e+03 -1.75399001e+04 -6.72727689e+03 1 -2.53324190e+03 1.09942422e+04 -1.02656751e+04 | -2.53324190e+03 1.09942422e+04 -1.02656751e+04 2 -2.07870503e+04 -2.60928496e+04 5.07092835e+03 | -2.07870503e+04 -2.60928496e+04 5.07092835e+03 3 2.19353066e+04 3.26385076e+04 1.19220236e+04 | 2.19353066e+04 3.26385076e+04 1.19220236e+04 4 1.38498555e+03 -1.75399001e+04 -6.72727689e+03 | 1.38498555e+03 -1.75399001e+04 -6.72727689e+03 5 -2.53324190e+03 1.09942422e+04 -1.02656751e+04 | -2.53324190e+03 1.09942422e+04 -1.02656751e+04 6 -2.07870503e+04 -2.60928496e+04 5.07092835e+03 | -2.07870503e+04 -2.60928496e+04 5.07092835e+03 7 2.19353066e+04 3.26385076e+04 1.19220236e+04 | 2.19353066e+04 3.26385076e+04 1.19220236e+04 8 1.38498555e+03 -1.75399001e+04 -6.72727689e+03 | 1.38498555e+03 -1.75399001e+04 -6.72727689e+03 9 -2.53324190e+03 1.09942422e+04 -1.02656751e+04 | -2.53324190e+03 1.09942422e+04 -1.02656751e+04 10 -2.07870503e+04 -2.60928496e+04 5.07092835e+03 | -2.07870503e+04 -2.60928496e+04 5.07092835e+03 11 2.19353066e+04 3.26385076e+04 1.19220236e+04 | 2.19353066e+04 3.26385076e+04 1.19220236e+04 12 1.38498555e+03 -1.75399001e+04 -6.72727689e+03 | 1.38498555e+03 -1.75399001e+04 -6.72727689e+03 13 -2.53324190e+03 1.09942422e+04 -1.02656751e+04 | -2.53324190e+03 1.09942422e+04 -1.02656751e+04 14 -2.07870503e+04 -2.60928496e+04 5.07092835e+03 | -2.07870503e+04 -2.60928496e+04 5.07092835e+03 15 2.19353066e+04 3.26385076e+04 1.19220236e+04 | 2.19353066e+04 3.26385076e+04 1.19220236e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 58217.734874783055 2^p V(r_1,...,r_N) = 58217.7348747832 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.70014855e+04 -5.94157681e+04 -2.58694091e+04 | 3.70014855e+04 -5.94157681e+04 -2.58694091e+04 1 -7.12008292e+04 3.70013426e+04 -5.57949620e+04 | -7.12008292e+04 3.70013426e+04 -5.57949620e+04 2 -4.28754206e+04 -4.21323090e+04 2.71345500e+04 | -4.28754206e+04 -4.21323090e+04 2.71345500e+04 3 7.70747643e+04 6.45467345e+04 5.45298211e+04 | 7.70747643e+04 6.45467345e+04 5.45298211e+04 4 3.70014855e+04 -5.94157681e+04 -2.58694091e+04 | 3.70014855e+04 -5.94157681e+04 -2.58694091e+04 5 -7.12008292e+04 3.70013426e+04 -5.57949620e+04 | -7.12008292e+04 3.70013426e+04 -5.57949620e+04 6 -4.28754206e+04 -4.21323090e+04 2.71345500e+04 | -4.28754206e+04 -4.21323090e+04 2.71345500e+04 7 7.70747643e+04 6.45467345e+04 5.45298211e+04 | 7.70747643e+04 6.45467345e+04 5.45298211e+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)) = 48013.16686136518 2^p V(r_1,...,r_N) = 48013.16686136538 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.82076888e+04 1.39454028e+04 9.08304227e+03 | -1.82076888e+04 1.39454028e+04 9.08304227e+03 1 1.83406169e+04 -2.92810468e+04 -8.89622661e+03 | 1.83406169e+04 -2.92810468e+04 -8.89622661e+03 2 5.60060361e+03 1.84145889e+04 1.22778833e+04 | 5.60060361e+03 1.84145889e+04 1.22778833e+04 3 -5.73353163e+03 -3.07894495e+03 -1.24646990e+04 | -5.73353163e+03 -3.07894495e+03 -1.24646990e+04 4 -1.82076888e+04 1.39454028e+04 9.08304227e+03 | -1.82076888e+04 1.39454028e+04 9.08304227e+03 5 1.83406169e+04 -2.92810468e+04 -8.89622661e+03 | 1.83406169e+04 -2.92810468e+04 -8.89622661e+03 6 5.60060361e+03 1.84145889e+04 1.22778833e+04 | 5.60060361e+03 1.84145889e+04 1.22778833e+04 7 -5.73353163e+03 -3.07894495e+03 -1.24646990e+04 | -5.73353163e+03 -3.07894495e+03 -1.24646990e+04 8 -1.82076888e+04 1.39454028e+04 9.08304227e+03 | -1.82076888e+04 1.39454028e+04 9.08304227e+03 9 1.83406169e+04 -2.92810468e+04 -8.89622661e+03 | 1.83406169e+04 -2.92810468e+04 -8.89622661e+03 10 5.60060361e+03 1.84145889e+04 1.22778833e+04 | 5.60060361e+03 1.84145889e+04 1.22778833e+04 11 -5.73353163e+03 -3.07894495e+03 -1.24646990e+04 | -5.73353163e+03 -3.07894495e+03 -1.24646990e+04 12 -1.82076888e+04 1.39454028e+04 9.08304227e+03 | -1.82076888e+04 1.39454028e+04 9.08304227e+03 13 1.83406169e+04 -2.92810468e+04 -8.89622661e+03 | 1.83406169e+04 -2.92810468e+04 -8.89622661e+03 14 5.60060361e+03 1.84145889e+04 1.22778833e+04 | 5.60060361e+03 1.84145889e+04 1.22778833e+04 15 -5.73353163e+03 -3.07894495e+03 -1.24646990e+04 | -5.73353163e+03 -3.07894495e+03 -1.24646990e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 26492.614002922837 2^p V(r_1,...,r_N) = 26492.614002922837 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.00003162e+04 -2.85811124e+04 -2.11718365e+04 | -2.00003162e+04 -2.85811124e+04 -2.11718365e+04 1 3.85450610e+04 2.00154578e+04 -1.84429962e+04 | 3.85450610e+04 2.00154578e+04 -1.84429962e+04 2 8.22243273e+03 -5.76601228e+03 8.22074549e+03 | 8.22243273e+03 -5.76601228e+03 8.22074549e+03 3 -2.67671776e+04 1.43316669e+04 3.13940872e+04 | -2.67671776e+04 1.43316669e+04 3.13940872e+04 4 -2.00003162e+04 -2.85811124e+04 -2.11718365e+04 | -2.00003162e+04 -2.85811124e+04 -2.11718365e+04 5 3.85450610e+04 2.00154578e+04 -1.84429962e+04 | 3.85450610e+04 2.00154578e+04 -1.84429962e+04 6 8.22243273e+03 -5.76601228e+03 8.22074549e+03 | 8.22243273e+03 -5.76601228e+03 8.22074549e+03 7 -2.67671776e+04 1.43316669e+04 3.13940872e+04 | -2.67671776e+04 1.43316669e+04 3.13940872e+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)) = 61083.483920427534 2^p V(r_1,...,r_N) = 61083.48392042755 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.39263152e+04 -1.05795513e+05 8.49558711e+04 | -2.39263152e+04 -1.05795513e+05 8.49558711e+04 1 2.71655453e+04 2.57735759e+04 2.24919697e+03 | 2.71655453e+04 2.57735759e+04 2.24919697e+03 2 3.52594772e+04 -2.35549530e+04 -1.71043284e+04 | 3.52594772e+04 -2.35549530e+04 -1.71043284e+04 3 -3.84987073e+04 1.03576890e+05 -7.01007397e+04 | -3.84987073e+04 1.03576890e+05 -7.01007397e+04 4 -2.39263152e+04 -1.05795513e+05 8.49558711e+04 | -2.39263152e+04 -1.05795513e+05 8.49558711e+04 5 2.71655453e+04 2.57735759e+04 2.24919697e+03 | 2.71655453e+04 2.57735759e+04 2.24919697e+03 6 3.52594772e+04 -2.35549530e+04 -1.71043284e+04 | 3.52594772e+04 -2.35549530e+04 -1.71043284e+04 7 -3.84987073e+04 1.03576890e+05 -7.01007397e+04 | -3.84987073e+04 1.03576890e+05 -7.01007397e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 53608.067783915525 2^p V(r_1,...,r_N) = 53608.06778391205 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.81096815e+03 -6.36796738e+03 -7.91567355e+03 | 5.81096815e+03 -6.36796738e+03 -7.91567355e+03 1 -9.30439702e+03 2.00516778e+03 -3.30469466e+03 | -9.30439702e+03 2.00516778e+03 -3.30469466e+03 2 -2.17629153e+03 -3.55347019e+03 2.74645994e+03 | -2.17629153e+03 -3.55347019e+03 2.74645994e+03 3 5.66972040e+03 7.91626979e+03 8.47390827e+03 | 5.66972040e+03 7.91626979e+03 8.47390827e+03 4 5.81096815e+03 -6.36796738e+03 -7.91567355e+03 | 5.81096815e+03 -6.36796738e+03 -7.91567355e+03 5 -9.30439702e+03 2.00516778e+03 -3.30469466e+03 | -9.30439702e+03 2.00516778e+03 -3.30469466e+03 6 -2.17629153e+03 -3.55347019e+03 2.74645994e+03 | -2.17629153e+03 -3.55347019e+03 2.74645994e+03 7 5.66972040e+03 7.91626979e+03 8.47390827e+03 | 5.66972040e+03 7.91626979e+03 8.47390827e+03 8 5.81096815e+03 -6.36796738e+03 -7.91567355e+03 | 5.81096815e+03 -6.36796738e+03 -7.91567355e+03 9 -9.30439702e+03 2.00516778e+03 -3.30469466e+03 | -9.30439702e+03 2.00516778e+03 -3.30469466e+03 10 -2.17629153e+03 -3.55347019e+03 2.74645994e+03 | -2.17629153e+03 -3.55347019e+03 2.74645994e+03 11 5.66972040e+03 7.91626979e+03 8.47390827e+03 | 5.66972040e+03 7.91626979e+03 8.47390827e+03 12 5.81096815e+03 -6.36796738e+03 -7.91567355e+03 | 5.81096815e+03 -6.36796738e+03 -7.91567355e+03 13 -9.30439702e+03 2.00516778e+03 -3.30469466e+03 | -9.30439702e+03 2.00516778e+03 -3.30469466e+03 14 -2.17629153e+03 -3.55347019e+03 2.74645994e+03 | -2.17629153e+03 -3.55347019e+03 2.74645994e+03 15 5.66972040e+03 7.91626979e+03 8.47390827e+03 | 5.66972040e+03 7.91626979e+03 8.47390827e+03 16 5.81096815e+03 -6.36796738e+03 -7.91567355e+03 | 5.81096815e+03 -6.36796738e+03 -7.91567355e+03 17 -9.30439702e+03 2.00516778e+03 -3.30469466e+03 | -9.30439702e+03 2.00516778e+03 -3.30469466e+03 18 -2.17629153e+03 -3.55347019e+03 2.74645994e+03 | -2.17629153e+03 -3.55347019e+03 2.74645994e+03 19 5.66972040e+03 7.91626979e+03 8.47390827e+03 | 5.66972040e+03 7.91626979e+03 8.47390827e+03 20 5.81096815e+03 -6.36796738e+03 -7.91567355e+03 | 5.81096815e+03 -6.36796738e+03 -7.91567355e+03 21 -9.30439702e+03 2.00516778e+03 -3.30469466e+03 | -9.30439702e+03 2.00516778e+03 -3.30469466e+03 22 -2.17629153e+03 -3.55347019e+03 2.74645994e+03 | -2.17629153e+03 -3.55347019e+03 2.74645994e+03 23 5.66972040e+03 7.91626979e+03 8.47390827e+03 | 5.66972040e+03 7.91626979e+03 8.47390827e+03 24 5.81096815e+03 -6.36796738e+03 -7.91567355e+03 | 5.81096815e+03 -6.36796738e+03 -7.91567355e+03 25 -9.30439702e+03 2.00516778e+03 -3.30469466e+03 | -9.30439702e+03 2.00516778e+03 -3.30469466e+03 26 -2.17629153e+03 -3.55347019e+03 2.74645994e+03 | -2.17629153e+03 -3.55347019e+03 2.74645994e+03 27 5.66972040e+03 7.91626979e+03 8.47390827e+03 | 5.66972040e+03 7.91626979e+03 8.47390827e+03 28 5.81096815e+03 -6.36796738e+03 -7.91567355e+03 | 5.81096815e+03 -6.36796738e+03 -7.91567355e+03 29 -9.30439702e+03 2.00516778e+03 -3.30469466e+03 | -9.30439702e+03 2.00516778e+03 -3.30469466e+03 30 -2.17629153e+03 -3.55347019e+03 2.74645994e+03 | -2.17629153e+03 -3.55347019e+03 2.74645994e+03 31 5.66972040e+03 7.91626979e+03 8.47390827e+03 | 5.66972040e+03 7.91626979e+03 8.47390827e+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)) = 41457.57651697812 2^p V(r_1,...,r_N) = 41457.576516977846 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.95905017e+04 -1.00600896e+04 -1.08874711e+04 | 1.95905017e+04 -1.00600896e+04 -1.08874711e+04 1 -9.22844676e+03 1.94020364e+04 -1.52337447e+04 | -9.22844676e+03 1.94020364e+04 -1.52337447e+04 2 -2.32793086e+04 -2.34054213e+04 1.70020239e+04 | -2.32793086e+04 -2.34054213e+04 1.70020239e+04 3 1.29172537e+04 1.40634744e+04 9.11919191e+03 | 1.29172537e+04 1.40634744e+04 9.11919191e+03 4 1.95905017e+04 -1.00600896e+04 -1.08874711e+04 | 1.95905017e+04 -1.00600896e+04 -1.08874711e+04 5 -9.22844676e+03 1.94020364e+04 -1.52337447e+04 | -9.22844676e+03 1.94020364e+04 -1.52337447e+04 6 -2.32793086e+04 -2.34054213e+04 1.70020239e+04 | -2.32793086e+04 -2.34054213e+04 1.70020239e+04 7 1.29172537e+04 1.40634744e+04 9.11919191e+03 | 1.29172537e+04 1.40634744e+04 9.11919191e+03 8 1.95905017e+04 -1.00600896e+04 -1.08874711e+04 | 1.95905017e+04 -1.00600896e+04 -1.08874711e+04 9 -9.22844676e+03 1.94020364e+04 -1.52337447e+04 | -9.22844676e+03 1.94020364e+04 -1.52337447e+04 10 -2.32793086e+04 -2.34054213e+04 1.70020239e+04 | -2.32793086e+04 -2.34054213e+04 1.70020239e+04 11 1.29172537e+04 1.40634744e+04 9.11919191e+03 | 1.29172537e+04 1.40634744e+04 9.11919191e+03 12 1.95905017e+04 -1.00600896e+04 -1.08874711e+04 | 1.95905017e+04 -1.00600896e+04 -1.08874711e+04 13 -9.22844676e+03 1.94020364e+04 -1.52337447e+04 | -9.22844676e+03 1.94020364e+04 -1.52337447e+04 14 -2.32793086e+04 -2.34054213e+04 1.70020239e+04 | -2.32793086e+04 -2.34054213e+04 1.70020239e+04 15 1.29172537e+04 1.40634744e+04 9.11919191e+03 | 1.29172537e+04 1.40634744e+04 9.11919191e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 26345.47412553938 2^p V(r_1,...,r_N) = 26345.474125539396 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.09493263e+03 -4.49880275e+03 4.71372444e+03 | -3.09493263e+03 -4.49880275e+03 4.71372444e+03 1 1.76134804e+03 2.27353858e+04 1.67775785e+04 | 1.76134804e+03 2.27353858e+04 1.67775785e+04 2 1.33383047e+03 -2.04994071e+04 -1.95604612e+04 | 1.33383047e+03 -2.04994071e+04 -1.95604612e+04 3 -2.45882985e-01 2.26282401e+03 -1.93084177e+03 | -2.45882985e-01 2.26282401e+03 -1.93084177e+03 4 -3.09493263e+03 -4.49880275e+03 4.71372444e+03 | -3.09493263e+03 -4.49880275e+03 4.71372444e+03 5 1.76134804e+03 2.27353858e+04 1.67775785e+04 | 1.76134804e+03 2.27353858e+04 1.67775785e+04 6 1.33383047e+03 -2.04994071e+04 -1.95604612e+04 | 1.33383047e+03 -2.04994071e+04 -1.95604612e+04 7 -2.45882985e-01 2.26282401e+03 -1.93084177e+03 | -2.45882985e-01 2.26282401e+03 -1.93084177e+03 8 -3.09493263e+03 -4.49880275e+03 4.71372444e+03 | -3.09493263e+03 -4.49880275e+03 4.71372444e+03 9 1.76134804e+03 2.27353858e+04 1.67775785e+04 | 1.76134804e+03 2.27353858e+04 1.67775785e+04 10 1.33383047e+03 -2.04994071e+04 -1.95604612e+04 | 1.33383047e+03 -2.04994071e+04 -1.95604612e+04 11 -2.45882985e-01 2.26282401e+03 -1.93084177e+03 | -2.45882985e-01 2.26282401e+03 -1.93084177e+03 12 -3.09493263e+03 -4.49880275e+03 4.71372444e+03 | -3.09493263e+03 -4.49880275e+03 4.71372444e+03 13 1.76134804e+03 2.27353858e+04 1.67775785e+04 | 1.76134804e+03 2.27353858e+04 1.67775785e+04 14 1.33383047e+03 -2.04994071e+04 -1.95604612e+04 | 1.33383047e+03 -2.04994071e+04 -1.95604612e+04 15 -2.45882985e-01 2.26282401e+03 -1.93084177e+03 | -2.45882985e-01 2.26282401e+03 -1.93084177e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 7858.283990211463 2^p V(r_1,...,r_N) = 7858.283990211463 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.51246201e+03 -5.25011386e+03 -8.17213684e+03 | -6.51246201e+03 -5.25011386e+03 -8.17213684e+03 1 5.82820957e+03 4.06987249e+03 -5.71721120e+03 | 5.82820957e+03 4.06987249e+03 -5.71721120e+03 2 5.66634101e+03 -2.66501853e+03 6.70596852e+03 | 5.66634101e+03 -2.66501853e+03 6.70596852e+03 3 -4.98208858e+03 3.84525990e+03 7.18337951e+03 | -4.98208858e+03 3.84525990e+03 7.18337951e+03 4 -6.51246201e+03 -5.25011386e+03 -8.17213684e+03 | -6.51246201e+03 -5.25011386e+03 -8.17213684e+03 5 5.82820957e+03 4.06987249e+03 -5.71721120e+03 | 5.82820957e+03 4.06987249e+03 -5.71721120e+03 6 5.66634101e+03 -2.66501853e+03 6.70596852e+03 | 5.66634101e+03 -2.66501853e+03 6.70596852e+03 7 -4.98208858e+03 3.84525990e+03 7.18337951e+03 | -4.98208858e+03 3.84525990e+03 7.18337951e+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)) = 33100.457407144095 2^p V(r_1,...,r_N) = 33100.4574071442 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.66581998e+04 -1.90889535e+04 4.52868935e+03 | -1.66581998e+04 -1.90889535e+04 4.52868935e+03 1 2.03000528e+04 1.84518231e+04 3.43747057e+03 | 2.03000528e+04 1.84518231e+04 3.43747057e+03 2 6.64696850e+03 -7.42090206e+03 1.41733224e+03 | 6.64696850e+03 -7.42090206e+03 1.41733224e+03 3 -1.02888215e+04 8.05803240e+03 -9.38349215e+03 | -1.02888215e+04 8.05803240e+03 -9.38349215e+03 4 -1.66581998e+04 -1.90889535e+04 4.52868935e+03 | -1.66581998e+04 -1.90889535e+04 4.52868935e+03 5 2.03000528e+04 1.84518231e+04 3.43747057e+03 | 2.03000528e+04 1.84518231e+04 3.43747057e+03 6 6.64696850e+03 -7.42090206e+03 1.41733224e+03 | 6.64696850e+03 -7.42090206e+03 1.41733224e+03 7 -1.02888215e+04 8.05803240e+03 -9.38349215e+03 | -1.02888215e+04 8.05803240e+03 -9.38349215e+03 8 -1.66581998e+04 -1.90889535e+04 4.52868935e+03 | -1.66581998e+04 -1.90889535e+04 4.52868935e+03 9 2.03000528e+04 1.84518231e+04 3.43747057e+03 | 2.03000528e+04 1.84518231e+04 3.43747057e+03 10 6.64696850e+03 -7.42090206e+03 1.41733224e+03 | 6.64696850e+03 -7.42090206e+03 1.41733224e+03 11 -1.02888215e+04 8.05803240e+03 -9.38349215e+03 | -1.02888215e+04 8.05803240e+03 -9.38349215e+03 12 -1.66581998e+04 -1.90889535e+04 4.52868935e+03 | -1.66581998e+04 -1.90889535e+04 4.52868935e+03 13 2.03000528e+04 1.84518231e+04 3.43747057e+03 | 2.03000528e+04 1.84518231e+04 3.43747057e+03 14 6.64696850e+03 -7.42090206e+03 1.41733224e+03 | 6.64696850e+03 -7.42090206e+03 1.41733224e+03 15 -1.02888215e+04 8.05803240e+03 -9.38349215e+03 | -1.02888215e+04 8.05803240e+03 -9.38349215e+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)) = 6930.862563907792 2^p V(r_1,...,r_N) = 6930.862563907781 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.92359082e+03 -6.82139544e+03 -2.61264620e+03 | -8.92359082e+03 -6.82139544e+03 -2.61264620e+03 1 9.31814786e+03 8.68608239e+03 -3.65270241e+03 | 9.31814786e+03 8.68608239e+03 -3.65270241e+03 2 2.70812996e+03 -9.99720541e+02 3.37292971e+03 | 2.70812996e+03 -9.99720541e+02 3.37292971e+03 3 -3.10268700e+03 -8.64966409e+02 2.89241889e+03 | -3.10268700e+03 -8.64966409e+02 2.89241889e+03 4 -8.92359082e+03 -6.82139544e+03 -2.61264620e+03 | -8.92359082e+03 -6.82139544e+03 -2.61264620e+03 5 9.31814786e+03 8.68608239e+03 -3.65270241e+03 | 9.31814786e+03 8.68608239e+03 -3.65270241e+03 6 2.70812996e+03 -9.99720541e+02 3.37292971e+03 | 2.70812996e+03 -9.99720541e+02 3.37292971e+03 7 -3.10268700e+03 -8.64966409e+02 2.89241889e+03 | -3.10268700e+03 -8.64966409e+02 2.89241889e+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)) = 54891.25674436343 2^p V(r_1,...,r_N) = 54891.25674436344 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.51712151e+04 -1.34414421e+04 -4.05167283e+04 | -4.51712151e+04 -1.34414421e+04 -4.05167283e+04 1 3.40038767e+04 7.40602015e+04 -6.71105941e+04 | 3.40038767e+04 7.40602015e+04 -6.71105941e+04 2 4.07226783e+04 -9.44619425e+04 9.46855818e+04 | 4.07226783e+04 -9.44619425e+04 9.46855818e+04 3 -2.95553399e+04 3.38431831e+04 1.29417406e+04 | -2.95553399e+04 3.38431831e+04 1.29417406e+04 4 -4.51712151e+04 -1.34414421e+04 -4.05167283e+04 | -4.51712151e+04 -1.34414421e+04 -4.05167283e+04 5 3.40038767e+04 7.40602015e+04 -6.71105941e+04 | 3.40038767e+04 7.40602015e+04 -6.71105941e+04 6 4.07226783e+04 -9.44619425e+04 9.46855818e+04 | 4.07226783e+04 -9.44619425e+04 9.46855818e+04 7 -2.95553399e+04 3.38431831e+04 1.29417406e+04 | -2.95553399e+04 3.38431831e+04 1.29417406e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1404.3922912333367 2^p V(r_1,...,r_N) = 1404.3922912333871 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.98106906e+02 -3.58103389e+02 -2.37516874e+02 | -1.98106906e+02 -3.58103389e+02 -2.37516874e+02 1 7.53186557e+01 2.44460213e+02 -1.76296861e+02 | 7.53186557e+01 2.44460213e+02 -1.76296861e+02 2 -4.96181126e+01 -7.43622830e+01 5.53904777e+01 | -4.96181126e+01 -7.43622830e+01 5.53904777e+01 3 1.72406363e+02 1.88005459e+02 3.58423258e+02 | 1.72406363e+02 1.88005459e+02 3.58423258e+02 4 -1.98106906e+02 -3.58103389e+02 -2.37516874e+02 | -1.98106906e+02 -3.58103389e+02 -2.37516874e+02 5 7.53186557e+01 2.44460213e+02 -1.76296861e+02 | 7.53186557e+01 2.44460213e+02 -1.76296861e+02 6 -4.96181126e+01 -7.43622830e+01 5.53904777e+01 | -4.96181126e+01 -7.43622830e+01 5.53904777e+01 7 1.72406363e+02 1.88005459e+02 3.58423258e+02 | 1.72406363e+02 1.88005459e+02 3.58423258e+02 8 -1.98106906e+02 -3.58103389e+02 -2.37516874e+02 | -1.98106906e+02 -3.58103389e+02 -2.37516874e+02 9 7.53186557e+01 2.44460213e+02 -1.76296861e+02 | 7.53186557e+01 2.44460213e+02 -1.76296861e+02 10 -4.96181126e+01 -7.43622830e+01 5.53904777e+01 | -4.96181126e+01 -7.43622830e+01 5.53904777e+01 11 1.72406363e+02 1.88005459e+02 3.58423258e+02 | 1.72406363e+02 1.88005459e+02 3.58423258e+02 12 -1.98106906e+02 -3.58103389e+02 -2.37516874e+02 | -1.98106906e+02 -3.58103389e+02 -2.37516874e+02 13 7.53186557e+01 2.44460213e+02 -1.76296861e+02 | 7.53186557e+01 2.44460213e+02 -1.76296861e+02 14 -4.96181126e+01 -7.43622830e+01 5.53904777e+01 | -4.96181126e+01 -7.43622830e+01 5.53904777e+01 15 1.72406363e+02 1.88005459e+02 3.58423258e+02 | 1.72406363e+02 1.88005459e+02 3.58423258e+02 16 -1.98106906e+02 -3.58103389e+02 -2.37516874e+02 | -1.98106906e+02 -3.58103389e+02 -2.37516874e+02 17 7.53186557e+01 2.44460213e+02 -1.76296861e+02 | 7.53186557e+01 2.44460213e+02 -1.76296861e+02 18 -4.96181126e+01 -7.43622830e+01 5.53904777e+01 | -4.96181126e+01 -7.43622830e+01 5.53904777e+01 19 1.72406363e+02 1.88005459e+02 3.58423258e+02 | 1.72406363e+02 1.88005459e+02 3.58423258e+02 20 -1.98106906e+02 -3.58103389e+02 -2.37516874e+02 | -1.98106906e+02 -3.58103389e+02 -2.37516874e+02 21 7.53186557e+01 2.44460213e+02 -1.76296861e+02 | 7.53186557e+01 2.44460213e+02 -1.76296861e+02 22 -4.96181126e+01 -7.43622830e+01 5.53904777e+01 | -4.96181126e+01 -7.43622830e+01 5.53904777e+01 23 1.72406363e+02 1.88005459e+02 3.58423258e+02 | 1.72406363e+02 1.88005459e+02 3.58423258e+02 24 -1.98106906e+02 -3.58103389e+02 -2.37516874e+02 | -1.98106906e+02 -3.58103389e+02 -2.37516874e+02 25 7.53186557e+01 2.44460213e+02 -1.76296861e+02 | 7.53186557e+01 2.44460213e+02 -1.76296861e+02 26 -4.96181126e+01 -7.43622830e+01 5.53904777e+01 | -4.96181126e+01 -7.43622830e+01 5.53904777e+01 27 1.72406363e+02 1.88005459e+02 3.58423258e+02 | 1.72406363e+02 1.88005459e+02 3.58423258e+02 28 -1.98106906e+02 -3.58103389e+02 -2.37516874e+02 | -1.98106906e+02 -3.58103389e+02 -2.37516874e+02 29 7.53186557e+01 2.44460213e+02 -1.76296861e+02 | 7.53186557e+01 2.44460213e+02 -1.76296861e+02 30 -4.96181126e+01 -7.43622830e+01 5.53904777e+01 | -4.96181126e+01 -7.43622830e+01 5.53904777e+01 31 1.72406363e+02 1.88005459e+02 3.58423258e+02 | 1.72406363e+02 1.88005459e+02 3.58423258e+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)) = 264.7927508902281 2^p V(r_1,...,r_N) = 264.7927508902279 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.65455736e+01 8.21073726e+01 -6.75853133e+01 | -6.65455736e+01 8.21073726e+01 -6.75853133e+01 1 1.41351073e+02 -8.71075296e+01 -1.42334372e+02 | 1.41351073e+02 -8.71075296e+01 -1.42334372e+02 2 5.22087151e+01 4.93096367e+01 7.52775211e+01 | 5.22087151e+01 4.93096367e+01 7.52775211e+01 3 -1.27014215e+02 -4.43094798e+01 1.34642164e+02 | -1.27014215e+02 -4.43094798e+01 1.34642164e+02 4 -6.65455736e+01 8.21073726e+01 -6.75853133e+01 | -6.65455736e+01 8.21073726e+01 -6.75853133e+01 5 1.41351073e+02 -8.71075296e+01 -1.42334372e+02 | 1.41351073e+02 -8.71075296e+01 -1.42334372e+02 6 5.22087151e+01 4.93096367e+01 7.52775211e+01 | 5.22087151e+01 4.93096367e+01 7.52775211e+01 7 -1.27014215e+02 -4.43094798e+01 1.34642164e+02 | -1.27014215e+02 -4.43094798e+01 1.34642164e+02 8 -6.65455736e+01 8.21073726e+01 -6.75853133e+01 | -6.65455736e+01 8.21073726e+01 -6.75853133e+01 9 1.41351073e+02 -8.71075296e+01 -1.42334372e+02 | 1.41351073e+02 -8.71075296e+01 -1.42334372e+02 10 5.22087151e+01 4.93096367e+01 7.52775211e+01 | 5.22087151e+01 4.93096367e+01 7.52775211e+01 11 -1.27014215e+02 -4.43094798e+01 1.34642164e+02 | -1.27014215e+02 -4.43094798e+01 1.34642164e+02 12 -6.65455736e+01 8.21073726e+01 -6.75853133e+01 | -6.65455736e+01 8.21073726e+01 -6.75853133e+01 13 1.41351073e+02 -8.71075296e+01 -1.42334372e+02 | 1.41351073e+02 -8.71075296e+01 -1.42334372e+02 14 5.22087151e+01 4.93096367e+01 7.52775211e+01 | 5.22087151e+01 4.93096367e+01 7.52775211e+01 15 -1.27014215e+02 -4.43094798e+01 1.34642164e+02 | -1.27014215e+02 -4.43094798e+01 1.34642164e+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)) = 579.0899285078154 2^p V(r_1,...,r_N) = 579.0899285078159 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.98599249e+01 -2.01888756e+02 2.80892706e+02 | 9.98599249e+01 -2.01888756e+02 2.80892706e+02 1 1.31759709e+02 1.24529057e+02 -9.49914359e+01 | 1.31759709e+02 1.24529057e+02 -9.49914359e+01 2 -6.79065900e+01 -1.65750900e+02 -1.45712963e+02 | -6.79065900e+01 -1.65750900e+02 -1.45712963e+02 3 -1.63713044e+02 2.43110599e+02 -4.01883069e+01 | -1.63713044e+02 2.43110599e+02 -4.01883069e+01 4 9.98599249e+01 -2.01888756e+02 2.80892706e+02 | 9.98599249e+01 -2.01888756e+02 2.80892706e+02 5 1.31759709e+02 1.24529057e+02 -9.49914359e+01 | 1.31759709e+02 1.24529057e+02 -9.49914359e+01 6 -6.79065900e+01 -1.65750900e+02 -1.45712963e+02 | -6.79065900e+01 -1.65750900e+02 -1.45712963e+02 7 -1.63713044e+02 2.43110599e+02 -4.01883069e+01 | -1.63713044e+02 2.43110599e+02 -4.01883069e+01 8 9.98599249e+01 -2.01888756e+02 2.80892706e+02 | 9.98599249e+01 -2.01888756e+02 2.80892706e+02 9 1.31759709e+02 1.24529057e+02 -9.49914359e+01 | 1.31759709e+02 1.24529057e+02 -9.49914359e+01 10 -6.79065900e+01 -1.65750900e+02 -1.45712963e+02 | -6.79065900e+01 -1.65750900e+02 -1.45712963e+02 11 -1.63713044e+02 2.43110599e+02 -4.01883069e+01 | -1.63713044e+02 2.43110599e+02 -4.01883069e+01 12 9.98599249e+01 -2.01888756e+02 2.80892706e+02 | 9.98599249e+01 -2.01888756e+02 2.80892706e+02 13 1.31759709e+02 1.24529057e+02 -9.49914359e+01 | 1.31759709e+02 1.24529057e+02 -9.49914359e+01 14 -6.79065900e+01 -1.65750900e+02 -1.45712963e+02 | -6.79065900e+01 -1.65750900e+02 -1.45712963e+02 15 -1.63713044e+02 2.43110599e+02 -4.01883069e+01 | -1.63713044e+02 2.43110599e+02 -4.01883069e+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)) = 62.43189701626691 2^p V(r_1,...,r_N) = 62.431897016266866 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.66471653e+01 -3.01276911e+01 -3.60008336e+01 | -1.66471653e+01 -3.01276911e+01 -3.60008336e+01 1 2.67333347e+01 4.43594858e+01 -6.83406170e+01 | 2.67333347e+01 4.43594858e+01 -6.83406170e+01 2 4.07878833e+01 -6.43895227e+01 6.41128092e+01 | 4.07878833e+01 -6.43895227e+01 6.41128092e+01 3 -5.08740527e+01 5.01577279e+01 4.02286415e+01 | -5.08740527e+01 5.01577279e+01 4.02286415e+01 4 -1.66471653e+01 -3.01276911e+01 -3.60008336e+01 | -1.66471653e+01 -3.01276911e+01 -3.60008336e+01 5 2.67333347e+01 4.43594858e+01 -6.83406170e+01 | 2.67333347e+01 4.43594858e+01 -6.83406170e+01 6 4.07878833e+01 -6.43895227e+01 6.41128092e+01 | 4.07878833e+01 -6.43895227e+01 6.41128092e+01 7 -5.08740527e+01 5.01577279e+01 4.02286415e+01 | -5.08740527e+01 5.01577279e+01 4.02286415e+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)) = 1023.2343787901975 2^p V(r_1,...,r_N) = 1023.2343787902051 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.86979456e+02 4.89910542e+02 3.13325432e+02 | -2.86979456e+02 4.89910542e+02 3.13325432e+02 1 2.89628111e+02 -6.00304669e+02 -4.66364377e+02 | 2.89628111e+02 -6.00304669e+02 -4.66364377e+02 2 2.76871499e+02 6.58466091e+02 4.57369948e+02 | 2.76871499e+02 6.58466091e+02 4.57369948e+02 3 -2.79520154e+02 -5.48071963e+02 -3.04331002e+02 | -2.79520154e+02 -5.48071963e+02 -3.04331002e+02 4 -2.86979456e+02 4.89910542e+02 3.13325432e+02 | -2.86979456e+02 4.89910542e+02 3.13325432e+02 5 2.89628111e+02 -6.00304669e+02 -4.66364377e+02 | 2.89628111e+02 -6.00304669e+02 -4.66364377e+02 6 2.76871499e+02 6.58466091e+02 4.57369948e+02 | 2.76871499e+02 6.58466091e+02 4.57369948e+02 7 -2.79520154e+02 -5.48071963e+02 -3.04331002e+02 | -2.79520154e+02 -5.48071963e+02 -3.04331002e+02 8 -2.86979456e+02 4.89910542e+02 3.13325432e+02 | -2.86979456e+02 4.89910542e+02 3.13325432e+02 9 2.89628111e+02 -6.00304669e+02 -4.66364377e+02 | 2.89628111e+02 -6.00304669e+02 -4.66364377e+02 10 2.76871499e+02 6.58466091e+02 4.57369948e+02 | 2.76871499e+02 6.58466091e+02 4.57369948e+02 11 -2.79520154e+02 -5.48071963e+02 -3.04331002e+02 | -2.79520154e+02 -5.48071963e+02 -3.04331002e+02 12 -2.86979456e+02 4.89910542e+02 3.13325432e+02 | -2.86979456e+02 4.89910542e+02 3.13325432e+02 13 2.89628111e+02 -6.00304669e+02 -4.66364377e+02 | 2.89628111e+02 -6.00304669e+02 -4.66364377e+02 14 2.76871499e+02 6.58466091e+02 4.57369948e+02 | 2.76871499e+02 6.58466091e+02 4.57369948e+02 15 -2.79520154e+02 -5.48071963e+02 -3.04331002e+02 | -2.79520154e+02 -5.48071963e+02 -3.04331002e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 275.09393070438654 2^p V(r_1,...,r_N) = 275.09393070438676 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.09016875e+01 1.01068574e+01 -6.08953357e+01 | -6.09016875e+01 1.01068574e+01 -6.08953357e+01 1 4.75148399e+02 -5.01999127e+01 -4.34502442e+02 | 4.75148399e+02 -5.01999127e+01 -4.34502442e+02 2 1.59643146e+02 2.04212203e+02 1.30487735e+02 | 1.59643146e+02 2.04212203e+02 1.30487735e+02 3 -5.73889858e+02 -1.64119148e+02 3.64910043e+02 | -5.73889858e+02 -1.64119148e+02 3.64910043e+02 4 -6.09016875e+01 1.01068574e+01 -6.08953357e+01 | -6.09016875e+01 1.01068574e+01 -6.08953357e+01 5 4.75148399e+02 -5.01999127e+01 -4.34502442e+02 | 4.75148399e+02 -5.01999127e+01 -4.34502442e+02 6 1.59643146e+02 2.04212203e+02 1.30487735e+02 | 1.59643146e+02 2.04212203e+02 1.30487735e+02 7 -5.73889858e+02 -1.64119148e+02 3.64910043e+02 | -5.73889858e+02 -1.64119148e+02 3.64910043e+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)) = 730.5740150733455 2^p V(r_1,...,r_N) = 730.5740150733451 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.40152278e+03 -1.44309347e+02 -1.61896448e+03 | -1.40152278e+03 -1.44309347e+02 -1.61896448e+03 1 3.18680580e+02 2.02718820e+02 -2.93779260e+02 | 3.18680580e+02 2.02718820e+02 -2.93779260e+02 2 1.44506087e+03 -3.20121324e+02 1.63536970e+03 | 1.44506087e+03 -3.20121324e+02 1.63536970e+03 3 -3.62218664e+02 2.61711851e+02 2.77374046e+02 | -3.62218664e+02 2.61711851e+02 2.77374046e+02 4 -1.40152278e+03 -1.44309347e+02 -1.61896448e+03 | -1.40152278e+03 -1.44309347e+02 -1.61896448e+03 5 3.18680580e+02 2.02718820e+02 -2.93779260e+02 | 3.18680580e+02 2.02718820e+02 -2.93779260e+02 6 1.44506087e+03 -3.20121324e+02 1.63536970e+03 | 1.44506087e+03 -3.20121324e+02 1.63536970e+03 7 -3.62218664e+02 2.61711851e+02 2.77374046e+02 | -3.62218664e+02 2.61711851e+02 2.77374046e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 5828.971920216483 2^p V(r_1,...,r_N) = 5828.971920216511 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.58447079e+03 1.52985452e+03 -2.69916006e+02 | 1.58447079e+03 1.52985452e+03 -2.69916006e+02 1 -8.49692210e+02 -1.59234590e+03 -6.63702036e+02 | -8.49692210e+02 -1.59234590e+03 -6.63702036e+02 2 4.81979215e+02 6.15621662e+02 3.89586177e+02 | 4.81979215e+02 6.15621662e+02 3.89586177e+02 3 -1.21675780e+03 -5.53130282e+02 5.44031865e+02 | -1.21675780e+03 -5.53130282e+02 5.44031865e+02 4 1.58447079e+03 1.52985452e+03 -2.69916006e+02 | 1.58447079e+03 1.52985452e+03 -2.69916006e+02 5 -8.49692210e+02 -1.59234590e+03 -6.63702036e+02 | -8.49692210e+02 -1.59234590e+03 -6.63702036e+02 6 4.81979215e+02 6.15621662e+02 3.89586177e+02 | 4.81979215e+02 6.15621662e+02 3.89586177e+02 7 -1.21675780e+03 -5.53130282e+02 5.44031865e+02 | -1.21675780e+03 -5.53130282e+02 5.44031865e+02 8 1.58447079e+03 1.52985452e+03 -2.69916006e+02 | 1.58447079e+03 1.52985452e+03 -2.69916006e+02 9 -8.49692210e+02 -1.59234590e+03 -6.63702036e+02 | -8.49692210e+02 -1.59234590e+03 -6.63702036e+02 10 4.81979215e+02 6.15621662e+02 3.89586177e+02 | 4.81979215e+02 6.15621662e+02 3.89586177e+02 11 -1.21675780e+03 -5.53130282e+02 5.44031865e+02 | -1.21675780e+03 -5.53130282e+02 5.44031865e+02 12 1.58447079e+03 1.52985452e+03 -2.69916006e+02 | 1.58447079e+03 1.52985452e+03 -2.69916006e+02 13 -8.49692210e+02 -1.59234590e+03 -6.63702036e+02 | -8.49692210e+02 -1.59234590e+03 -6.63702036e+02 14 4.81979215e+02 6.15621662e+02 3.89586177e+02 | 4.81979215e+02 6.15621662e+02 3.89586177e+02 15 -1.21675780e+03 -5.53130282e+02 5.44031865e+02 | -1.21675780e+03 -5.53130282e+02 5.44031865e+02 16 1.58447079e+03 1.52985452e+03 -2.69916006e+02 | 1.58447079e+03 1.52985452e+03 -2.69916006e+02 17 -8.49692210e+02 -1.59234590e+03 -6.63702036e+02 | -8.49692210e+02 -1.59234590e+03 -6.63702036e+02 18 4.81979215e+02 6.15621662e+02 3.89586177e+02 | 4.81979215e+02 6.15621662e+02 3.89586177e+02 19 -1.21675780e+03 -5.53130282e+02 5.44031865e+02 | -1.21675780e+03 -5.53130282e+02 5.44031865e+02 20 1.58447079e+03 1.52985452e+03 -2.69916006e+02 | 1.58447079e+03 1.52985452e+03 -2.69916006e+02 21 -8.49692210e+02 -1.59234590e+03 -6.63702036e+02 | -8.49692210e+02 -1.59234590e+03 -6.63702036e+02 22 4.81979215e+02 6.15621662e+02 3.89586177e+02 | 4.81979215e+02 6.15621662e+02 3.89586177e+02 23 -1.21675780e+03 -5.53130282e+02 5.44031865e+02 | -1.21675780e+03 -5.53130282e+02 5.44031865e+02 24 1.58447079e+03 1.52985452e+03 -2.69916006e+02 | 1.58447079e+03 1.52985452e+03 -2.69916006e+02 25 -8.49692210e+02 -1.59234590e+03 -6.63702036e+02 | -8.49692210e+02 -1.59234590e+03 -6.63702036e+02 26 4.81979215e+02 6.15621662e+02 3.89586177e+02 | 4.81979215e+02 6.15621662e+02 3.89586177e+02 27 -1.21675780e+03 -5.53130282e+02 5.44031865e+02 | -1.21675780e+03 -5.53130282e+02 5.44031865e+02 28 1.58447079e+03 1.52985452e+03 -2.69916006e+02 | 1.58447079e+03 1.52985452e+03 -2.69916006e+02 29 -8.49692210e+02 -1.59234590e+03 -6.63702036e+02 | -8.49692210e+02 -1.59234590e+03 -6.63702036e+02 30 4.81979215e+02 6.15621662e+02 3.89586177e+02 | 4.81979215e+02 6.15621662e+02 3.89586177e+02 31 -1.21675780e+03 -5.53130282e+02 5.44031865e+02 | -1.21675780e+03 -5.53130282e+02 5.44031865e+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)) = 2563.8198662448895 2^p V(r_1,...,r_N) = 2563.819866244886 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.17440682e+02 -9.74539424e+02 -1.19069508e+03 | -6.17440682e+02 -9.74539424e+02 -1.19069508e+03 1 6.58218356e+02 2.79148563e+02 -6.48834482e+02 | 6.58218356e+02 2.79148563e+02 -6.48834482e+02 2 1.34568700e+03 -1.13335050e+03 7.62909052e+02 | 1.34568700e+03 -1.13335050e+03 7.62909052e+02 3 -1.38646468e+03 1.82874136e+03 1.07662051e+03 | -1.38646468e+03 1.82874136e+03 1.07662051e+03 4 -6.17440682e+02 -9.74539424e+02 -1.19069508e+03 | -6.17440682e+02 -9.74539424e+02 -1.19069508e+03 5 6.58218356e+02 2.79148563e+02 -6.48834482e+02 | 6.58218356e+02 2.79148563e+02 -6.48834482e+02 6 1.34568700e+03 -1.13335050e+03 7.62909052e+02 | 1.34568700e+03 -1.13335050e+03 7.62909052e+02 7 -1.38646468e+03 1.82874136e+03 1.07662051e+03 | -1.38646468e+03 1.82874136e+03 1.07662051e+03 8 -6.17440682e+02 -9.74539424e+02 -1.19069508e+03 | -6.17440682e+02 -9.74539424e+02 -1.19069508e+03 9 6.58218356e+02 2.79148563e+02 -6.48834482e+02 | 6.58218356e+02 2.79148563e+02 -6.48834482e+02 10 1.34568700e+03 -1.13335050e+03 7.62909052e+02 | 1.34568700e+03 -1.13335050e+03 7.62909052e+02 11 -1.38646468e+03 1.82874136e+03 1.07662051e+03 | -1.38646468e+03 1.82874136e+03 1.07662051e+03 12 -6.17440682e+02 -9.74539424e+02 -1.19069508e+03 | -6.17440682e+02 -9.74539424e+02 -1.19069508e+03 13 6.58218356e+02 2.79148563e+02 -6.48834482e+02 | 6.58218356e+02 2.79148563e+02 -6.48834482e+02 14 1.34568700e+03 -1.13335050e+03 7.62909052e+02 | 1.34568700e+03 -1.13335050e+03 7.62909052e+02 15 -1.38646468e+03 1.82874136e+03 1.07662051e+03 | -1.38646468e+03 1.82874136e+03 1.07662051e+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)) = 703.7478224073766 2^p V(r_1,...,r_N) = 703.7478224073762 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.20444219e+01 -1.85944140e+02 6.30371630e+01 | -4.20444219e+01 -1.85944140e+02 6.30371630e+01 1 2.13582870e+02 2.15621350e+02 3.09924651e+02 | 2.13582870e+02 2.15621350e+02 3.09924651e+02 2 8.96169202e+01 -2.44793121e+02 -1.03622817e+02 | 8.96169202e+01 -2.44793121e+02 -1.03622817e+02 3 -2.61155368e+02 2.15115911e+02 -2.69338996e+02 | -2.61155368e+02 2.15115911e+02 -2.69338996e+02 4 -4.20444219e+01 -1.85944140e+02 6.30371630e+01 | -4.20444219e+01 -1.85944140e+02 6.30371630e+01 5 2.13582870e+02 2.15621350e+02 3.09924651e+02 | 2.13582870e+02 2.15621350e+02 3.09924651e+02 6 8.96169202e+01 -2.44793121e+02 -1.03622817e+02 | 8.96169202e+01 -2.44793121e+02 -1.03622817e+02 7 -2.61155368e+02 2.15115911e+02 -2.69338996e+02 | -2.61155368e+02 2.15115911e+02 -2.69338996e+02 8 -4.20444219e+01 -1.85944140e+02 6.30371630e+01 | -4.20444219e+01 -1.85944140e+02 6.30371630e+01 9 2.13582870e+02 2.15621350e+02 3.09924651e+02 | 2.13582870e+02 2.15621350e+02 3.09924651e+02 10 8.96169202e+01 -2.44793121e+02 -1.03622817e+02 | 8.96169202e+01 -2.44793121e+02 -1.03622817e+02 11 -2.61155368e+02 2.15115911e+02 -2.69338996e+02 | -2.61155368e+02 2.15115911e+02 -2.69338996e+02 12 -4.20444219e+01 -1.85944140e+02 6.30371630e+01 | -4.20444219e+01 -1.85944140e+02 6.30371630e+01 13 2.13582870e+02 2.15621350e+02 3.09924651e+02 | 2.13582870e+02 2.15621350e+02 3.09924651e+02 14 8.96169202e+01 -2.44793121e+02 -1.03622817e+02 | 8.96169202e+01 -2.44793121e+02 -1.03622817e+02 15 -2.61155368e+02 2.15115911e+02 -2.69338996e+02 | -2.61155368e+02 2.15115911e+02 -2.69338996e+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)) = 2589.4059101212943 2^p V(r_1,...,r_N) = 2589.4059101212933 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.33522443e+03 -6.70802600e+02 -1.56872067e+03 | -1.33522443e+03 -6.70802600e+02 -1.56872067e+03 1 1.40584830e+03 4.23443809e+03 -4.12697127e+03 | 1.40584830e+03 4.23443809e+03 -4.12697127e+03 2 7.79507355e+02 -4.59451930e+03 5.22930936e+03 | 7.79507355e+02 -4.59451930e+03 5.22930936e+03 3 -8.50131226e+02 1.03088380e+03 4.66382576e+02 | -8.50131226e+02 1.03088380e+03 4.66382576e+02 4 -1.33522443e+03 -6.70802600e+02 -1.56872067e+03 | -1.33522443e+03 -6.70802600e+02 -1.56872067e+03 5 1.40584830e+03 4.23443809e+03 -4.12697127e+03 | 1.40584830e+03 4.23443809e+03 -4.12697127e+03 6 7.79507355e+02 -4.59451930e+03 5.22930936e+03 | 7.79507355e+02 -4.59451930e+03 5.22930936e+03 7 -8.50131226e+02 1.03088380e+03 4.66382576e+02 | -8.50131226e+02 1.03088380e+03 4.66382576e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 4188.629891844611 2^p V(r_1,...,r_N) = 4188.629891844618 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.00722824e+03 2.49387666e+02 1.10049180e+03 | -1.00722824e+03 2.49387666e+02 1.10049180e+03 1 1.34444982e+03 -4.60376915e+02 1.38521760e+03 | 1.34444982e+03 -4.60376915e+02 1.38521760e+03 2 3.09447979e+03 2.85594805e+03 -1.33539698e+03 | 3.09447979e+03 2.85594805e+03 -1.33539698e+03 3 -3.43170137e+03 -2.64495880e+03 -1.15031242e+03 | -3.43170137e+03 -2.64495880e+03 -1.15031242e+03 4 -1.00722824e+03 2.49387666e+02 1.10049180e+03 | -1.00722824e+03 2.49387666e+02 1.10049180e+03 5 1.34444982e+03 -4.60376915e+02 1.38521760e+03 | 1.34444982e+03 -4.60376915e+02 1.38521760e+03 6 3.09447979e+03 2.85594805e+03 -1.33539698e+03 | 3.09447979e+03 2.85594805e+03 -1.33539698e+03 7 -3.43170137e+03 -2.64495880e+03 -1.15031242e+03 | -3.43170137e+03 -2.64495880e+03 -1.15031242e+03 8 -1.00722824e+03 2.49387666e+02 1.10049180e+03 | -1.00722824e+03 2.49387666e+02 1.10049180e+03 9 1.34444982e+03 -4.60376915e+02 1.38521760e+03 | 1.34444982e+03 -4.60376915e+02 1.38521760e+03 10 3.09447979e+03 2.85594805e+03 -1.33539698e+03 | 3.09447979e+03 2.85594805e+03 -1.33539698e+03 11 -3.43170137e+03 -2.64495880e+03 -1.15031242e+03 | -3.43170137e+03 -2.64495880e+03 -1.15031242e+03 12 -1.00722824e+03 2.49387666e+02 1.10049180e+03 | -1.00722824e+03 2.49387666e+02 1.10049180e+03 13 1.34444982e+03 -4.60376915e+02 1.38521760e+03 | 1.34444982e+03 -4.60376915e+02 1.38521760e+03 14 3.09447979e+03 2.85594805e+03 -1.33539698e+03 | 3.09447979e+03 2.85594805e+03 -1.33539698e+03 15 -3.43170137e+03 -2.64495880e+03 -1.15031242e+03 | -3.43170137e+03 -2.64495880e+03 -1.15031242e+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)) = 221.35588670158663 2^p V(r_1,...,r_N) = 221.3558867015866 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.98097379e+02 -2.39794514e+02 -9.73121830e+01 | -2.98097379e+02 -2.39794514e+02 -9.73121830e+01 1 3.26953474e+02 2.37437044e+02 -1.82237980e+02 | 3.26953474e+02 2.37437044e+02 -1.82237980e+02 2 8.75297934e+01 -7.84403660e+01 8.89052363e+01 | 8.75297934e+01 -7.84403660e+01 8.89052363e+01 3 -1.16385888e+02 8.07978365e+01 1.90644927e+02 | -1.16385888e+02 8.07978365e+01 1.90644927e+02 4 -2.98097379e+02 -2.39794514e+02 -9.73121830e+01 | -2.98097379e+02 -2.39794514e+02 -9.73121830e+01 5 3.26953474e+02 2.37437044e+02 -1.82237980e+02 | 3.26953474e+02 2.37437044e+02 -1.82237980e+02 6 8.75297934e+01 -7.84403660e+01 8.89052363e+01 | 8.75297934e+01 -7.84403660e+01 8.89052363e+01 7 -1.16385888e+02 8.07978365e+01 1.90644927e+02 | -1.16385888e+02 8.07978365e+01 1.90644927e+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)) = 1930.9663528047229 2^p V(r_1,...,r_N) = 1930.9663528047236 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.61133964e+02 -2.13173637e+03 -2.08046619e+03 | -7.61133964e+02 -2.13173637e+03 -2.08046619e+03 1 1.04754072e+03 1.10021811e+03 -6.30973531e+02 | 1.04754072e+03 1.10021811e+03 -6.30973531e+02 2 1.85899974e+03 -1.54202258e+03 7.30685573e+02 | 1.85899974e+03 -1.54202258e+03 7.30685573e+02 3 -2.14540650e+03 2.57354084e+03 1.98075415e+03 | -2.14540650e+03 2.57354084e+03 1.98075415e+03 4 -7.61133964e+02 -2.13173637e+03 -2.08046619e+03 | -7.61133964e+02 -2.13173637e+03 -2.08046619e+03 5 1.04754072e+03 1.10021811e+03 -6.30973531e+02 | 1.04754072e+03 1.10021811e+03 -6.30973531e+02 6 1.85899974e+03 -1.54202258e+03 7.30685573e+02 | 1.85899974e+03 -1.54202258e+03 7.30685573e+02 7 -2.14540650e+03 2.57354084e+03 1.98075415e+03 | -2.14540650e+03 2.57354084e+03 1.98075415e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 666771.6331908584 2^p V(r_1,...,r_N) = 666771.633190875 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.93992627e+05 4.07459278e+05 1.59557554e+05 | 1.93992627e+05 4.07459278e+05 1.59557554e+05 1 -2.47267857e+05 -1.96706829e+05 7.28507710e+04 | -2.47267857e+05 -1.96706829e+05 7.28507710e+04 2 -1.32666348e+04 8.88928694e+02 -1.83254416e+04 | -1.32666348e+04 8.88928694e+02 -1.83254416e+04 3 6.65418649e+04 -2.11641378e+05 -2.14082883e+05 | 6.65418649e+04 -2.11641378e+05 -2.14082883e+05 4 1.93992627e+05 4.07459278e+05 1.59557554e+05 | 1.93992627e+05 4.07459278e+05 1.59557554e+05 5 -2.47267857e+05 -1.96706829e+05 7.28507710e+04 | -2.47267857e+05 -1.96706829e+05 7.28507710e+04 6 -1.32666348e+04 8.88928694e+02 -1.83254416e+04 | -1.32666348e+04 8.88928694e+02 -1.83254416e+04 7 6.65418649e+04 -2.11641378e+05 -2.14082883e+05 | 6.65418649e+04 -2.11641378e+05 -2.14082883e+05 8 1.93992627e+05 4.07459278e+05 1.59557554e+05 | 1.93992627e+05 4.07459278e+05 1.59557554e+05 9 -2.47267857e+05 -1.96706829e+05 7.28507710e+04 | -2.47267857e+05 -1.96706829e+05 7.28507710e+04 10 -1.32666348e+04 8.88928694e+02 -1.83254416e+04 | -1.32666348e+04 8.88928694e+02 -1.83254416e+04 11 6.65418649e+04 -2.11641378e+05 -2.14082883e+05 | 6.65418649e+04 -2.11641378e+05 -2.14082883e+05 12 1.93992627e+05 4.07459278e+05 1.59557554e+05 | 1.93992627e+05 4.07459278e+05 1.59557554e+05 13 -2.47267857e+05 -1.96706829e+05 7.28507710e+04 | -2.47267857e+05 -1.96706829e+05 7.28507710e+04 14 -1.32666348e+04 8.88928694e+02 -1.83254416e+04 | -1.32666348e+04 8.88928694e+02 -1.83254416e+04 15 6.65418649e+04 -2.11641378e+05 -2.14082883e+05 | 6.65418649e+04 -2.11641378e+05 -2.14082883e+05 16 1.93992627e+05 4.07459278e+05 1.59557554e+05 | 1.93992627e+05 4.07459278e+05 1.59557554e+05 17 -2.47267857e+05 -1.96706829e+05 7.28507710e+04 | -2.47267857e+05 -1.96706829e+05 7.28507710e+04 18 -1.32666348e+04 8.88928694e+02 -1.83254416e+04 | -1.32666348e+04 8.88928694e+02 -1.83254416e+04 19 6.65418649e+04 -2.11641378e+05 -2.14082883e+05 | 6.65418649e+04 -2.11641378e+05 -2.14082883e+05 20 1.93992627e+05 4.07459278e+05 1.59557554e+05 | 1.93992627e+05 4.07459278e+05 1.59557554e+05 21 -2.47267857e+05 -1.96706829e+05 7.28507710e+04 | -2.47267857e+05 -1.96706829e+05 7.28507710e+04 22 -1.32666348e+04 8.88928694e+02 -1.83254416e+04 | -1.32666348e+04 8.88928694e+02 -1.83254416e+04 23 6.65418649e+04 -2.11641378e+05 -2.14082883e+05 | 6.65418649e+04 -2.11641378e+05 -2.14082883e+05 24 1.93992627e+05 4.07459278e+05 1.59557554e+05 | 1.93992627e+05 4.07459278e+05 1.59557554e+05 25 -2.47267857e+05 -1.96706829e+05 7.28507710e+04 | -2.47267857e+05 -1.96706829e+05 7.28507710e+04 26 -1.32666348e+04 8.88928694e+02 -1.83254416e+04 | -1.32666348e+04 8.88928694e+02 -1.83254416e+04 27 6.65418649e+04 -2.11641378e+05 -2.14082883e+05 | 6.65418649e+04 -2.11641378e+05 -2.14082883e+05 28 1.93992627e+05 4.07459278e+05 1.59557554e+05 | 1.93992627e+05 4.07459278e+05 1.59557554e+05 29 -2.47267857e+05 -1.96706829e+05 7.28507710e+04 | -2.47267857e+05 -1.96706829e+05 7.28507710e+04 30 -1.32666348e+04 8.88928694e+02 -1.83254416e+04 | -1.32666348e+04 8.88928694e+02 -1.83254416e+04 31 6.65418649e+04 -2.11641378e+05 -2.14082883e+05 | 6.65418649e+04 -2.11641378e+05 -2.14082883e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 53417.97068114078 2^p V(r_1,...,r_N) = 53417.97068114137 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.72332967e+04 -1.90246772e+04 -2.90127515e+04 | -3.72332967e+04 -1.90246772e+04 -2.90127515e+04 1 1.86583061e+04 2.04577245e+04 -7.76003191e+03 | 1.86583061e+04 2.04577245e+04 -7.76003191e+03 2 2.63513479e+04 -1.26974765e+04 2.89882570e+04 | 2.63513479e+04 -1.26974765e+04 2.89882570e+04 3 -7.77635736e+03 1.12644291e+04 7.78452643e+03 | -7.77635736e+03 1.12644291e+04 7.78452643e+03 4 -3.72332967e+04 -1.90246772e+04 -2.90127515e+04 | -3.72332967e+04 -1.90246772e+04 -2.90127515e+04 5 1.86583061e+04 2.04577245e+04 -7.76003191e+03 | 1.86583061e+04 2.04577245e+04 -7.76003191e+03 6 2.63513479e+04 -1.26974765e+04 2.89882570e+04 | 2.63513479e+04 -1.26974765e+04 2.89882570e+04 7 -7.77635736e+03 1.12644291e+04 7.78452643e+03 | -7.77635736e+03 1.12644291e+04 7.78452643e+03 8 -3.72332967e+04 -1.90246772e+04 -2.90127515e+04 | -3.72332967e+04 -1.90246772e+04 -2.90127515e+04 9 1.86583061e+04 2.04577245e+04 -7.76003191e+03 | 1.86583061e+04 2.04577245e+04 -7.76003191e+03 10 2.63513479e+04 -1.26974765e+04 2.89882570e+04 | 2.63513479e+04 -1.26974765e+04 2.89882570e+04 11 -7.77635736e+03 1.12644291e+04 7.78452643e+03 | -7.77635736e+03 1.12644291e+04 7.78452643e+03 12 -3.72332967e+04 -1.90246772e+04 -2.90127515e+04 | -3.72332967e+04 -1.90246772e+04 -2.90127515e+04 13 1.86583061e+04 2.04577245e+04 -7.76003191e+03 | 1.86583061e+04 2.04577245e+04 -7.76003191e+03 14 2.63513479e+04 -1.26974765e+04 2.89882570e+04 | 2.63513479e+04 -1.26974765e+04 2.89882570e+04 15 -7.77635736e+03 1.12644291e+04 7.78452643e+03 | -7.77635736e+03 1.12644291e+04 7.78452643e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 37568.99543968154 2^p V(r_1,...,r_N) = 37568.99543968184 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.50520620e+03 -6.63740470e+03 -1.48376595e+03 | -6.50520620e+03 -6.63740470e+03 -1.48376595e+03 1 2.31201020e+04 7.01959560e+03 2.23386161e+04 | 2.31201020e+04 7.01959560e+03 2.23386161e+04 2 6.06924576e+03 -8.52089513e+03 1.42704534e+02 | 6.06924576e+03 -8.52089513e+03 1.42704534e+02 3 -2.26841416e+04 8.13870423e+03 -2.09975547e+04 | -2.26841416e+04 8.13870423e+03 -2.09975547e+04 4 -6.50520620e+03 -6.63740470e+03 -1.48376595e+03 | -6.50520620e+03 -6.63740470e+03 -1.48376595e+03 5 2.31201020e+04 7.01959560e+03 2.23386161e+04 | 2.31201020e+04 7.01959560e+03 2.23386161e+04 6 6.06924576e+03 -8.52089513e+03 1.42704534e+02 | 6.06924576e+03 -8.52089513e+03 1.42704534e+02 7 -2.26841416e+04 8.13870423e+03 -2.09975547e+04 | -2.26841416e+04 8.13870423e+03 -2.09975547e+04 8 -6.50520620e+03 -6.63740470e+03 -1.48376595e+03 | -6.50520620e+03 -6.63740470e+03 -1.48376595e+03 9 2.31201020e+04 7.01959560e+03 2.23386161e+04 | 2.31201020e+04 7.01959560e+03 2.23386161e+04 10 6.06924576e+03 -8.52089513e+03 1.42704534e+02 | 6.06924576e+03 -8.52089513e+03 1.42704534e+02 11 -2.26841416e+04 8.13870423e+03 -2.09975547e+04 | -2.26841416e+04 8.13870423e+03 -2.09975547e+04 12 -6.50520620e+03 -6.63740470e+03 -1.48376595e+03 | -6.50520620e+03 -6.63740470e+03 -1.48376595e+03 13 2.31201020e+04 7.01959560e+03 2.23386161e+04 | 2.31201020e+04 7.01959560e+03 2.23386161e+04 14 6.06924576e+03 -8.52089513e+03 1.42704534e+02 | 6.06924576e+03 -8.52089513e+03 1.42704534e+02 15 -2.26841416e+04 8.13870423e+03 -2.09975547e+04 | -2.26841416e+04 8.13870423e+03 -2.09975547e+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)) = 58152.748020072286 2^p V(r_1,...,r_N) = 58152.748020072315 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.80703774e+03 -2.46475661e+04 -2.30141098e+04 | 9.80703774e+03 -2.46475661e+04 -2.30141098e+04 1 3.04554706e+04 3.42141670e+04 -5.45909194e+04 | 3.04554706e+04 3.42141670e+04 -5.45909194e+04 2 3.59029940e+04 -7.81748781e+04 3.99360377e+04 | 3.59029940e+04 -7.81748781e+04 3.99360377e+04 3 -7.61655023e+04 6.86082771e+04 3.76689916e+04 | -7.61655023e+04 6.86082771e+04 3.76689916e+04 4 9.80703774e+03 -2.46475661e+04 -2.30141098e+04 | 9.80703774e+03 -2.46475661e+04 -2.30141098e+04 5 3.04554706e+04 3.42141670e+04 -5.45909194e+04 | 3.04554706e+04 3.42141670e+04 -5.45909194e+04 6 3.59029940e+04 -7.81748781e+04 3.99360377e+04 | 3.59029940e+04 -7.81748781e+04 3.99360377e+04 7 -7.61655023e+04 6.86082771e+04 3.76689916e+04 | -7.61655023e+04 6.86082771e+04 3.76689916e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 40078.674823850095 2^p V(r_1,...,r_N) = 40078.67482385031 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.42118584e+04 -4.95273688e+03 3.42019758e+03 | -1.42118584e+04 -4.95273688e+03 3.42019758e+03 1 1.15069195e+04 7.28580182e+03 -7.82209098e+03 | 1.15069195e+04 7.28580182e+03 -7.82209098e+03 2 1.62896145e+04 2.15149549e+03 6.54021702e+03 | 1.62896145e+04 2.15149549e+03 6.54021702e+03 3 -1.35846756e+04 -4.48456043e+03 -2.13832361e+03 | -1.35846756e+04 -4.48456043e+03 -2.13832361e+03 4 -1.42118584e+04 -4.95273688e+03 3.42019758e+03 | -1.42118584e+04 -4.95273688e+03 3.42019758e+03 5 1.15069195e+04 7.28580182e+03 -7.82209098e+03 | 1.15069195e+04 7.28580182e+03 -7.82209098e+03 6 1.62896145e+04 2.15149549e+03 6.54021702e+03 | 1.62896145e+04 2.15149549e+03 6.54021702e+03 7 -1.35846756e+04 -4.48456043e+03 -2.13832361e+03 | -1.35846756e+04 -4.48456043e+03 -2.13832361e+03 8 -1.42118584e+04 -4.95273688e+03 3.42019758e+03 | -1.42118584e+04 -4.95273688e+03 3.42019758e+03 9 1.15069195e+04 7.28580182e+03 -7.82209098e+03 | 1.15069195e+04 7.28580182e+03 -7.82209098e+03 10 1.62896145e+04 2.15149549e+03 6.54021702e+03 | 1.62896145e+04 2.15149549e+03 6.54021702e+03 11 -1.35846756e+04 -4.48456043e+03 -2.13832361e+03 | -1.35846756e+04 -4.48456043e+03 -2.13832361e+03 12 -1.42118584e+04 -4.95273688e+03 3.42019758e+03 | -1.42118584e+04 -4.95273688e+03 3.42019758e+03 13 1.15069195e+04 7.28580182e+03 -7.82209098e+03 | 1.15069195e+04 7.28580182e+03 -7.82209098e+03 14 1.62896145e+04 2.15149549e+03 6.54021702e+03 | 1.62896145e+04 2.15149549e+03 6.54021702e+03 15 -1.35846756e+04 -4.48456043e+03 -2.13832361e+03 | -1.35846756e+04 -4.48456043e+03 -2.13832361e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 54754.97684306763 2^p V(r_1,...,r_N) = 54754.97684306766 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.72901830e+04 -3.03759736e+04 -3.28559833e+04 | -5.72901830e+04 -3.03759736e+04 -3.28559833e+04 1 5.63362954e+04 2.49078816e+04 -3.80231447e+04 | 5.63362954e+04 2.49078816e+04 -3.80231447e+04 2 5.45420643e+04 2.36928133e+04 3.10042180e+04 | 5.45420643e+04 2.36928133e+04 3.10042180e+04 3 -5.35881767e+04 -1.82247213e+04 3.98749099e+04 | -5.35881767e+04 -1.82247213e+04 3.98749099e+04 4 -5.72901830e+04 -3.03759736e+04 -3.28559833e+04 | -5.72901830e+04 -3.03759736e+04 -3.28559833e+04 5 5.63362954e+04 2.49078816e+04 -3.80231447e+04 | 5.63362954e+04 2.49078816e+04 -3.80231447e+04 6 5.45420643e+04 2.36928133e+04 3.10042180e+04 | 5.45420643e+04 2.36928133e+04 3.10042180e+04 7 -5.35881767e+04 -1.82247213e+04 3.98749099e+04 | -5.35881767e+04 -1.82247213e+04 3.98749099e+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)) = 39758.18232232972 2^p V(r_1,...,r_N) = 39758.18232232976 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.20558765e+04 -1.71231944e+04 1.28911184e+04 | -1.20558765e+04 -1.71231944e+04 1.28911184e+04 1 5.28772987e+04 2.33958104e+04 5.35148258e+04 | 5.28772987e+04 2.33958104e+04 5.35148258e+04 2 1.93583359e+04 -3.56573278e+04 -1.91105341e+04 | 1.93583359e+04 -3.56573278e+04 -1.91105341e+04 3 -6.01797581e+04 2.93847118e+04 -4.72954101e+04 | -6.01797581e+04 2.93847118e+04 -4.72954101e+04 4 -1.20558765e+04 -1.71231944e+04 1.28911184e+04 | -1.20558765e+04 -1.71231944e+04 1.28911184e+04 5 5.28772987e+04 2.33958104e+04 5.35148258e+04 | 5.28772987e+04 2.33958104e+04 5.35148258e+04 6 1.93583359e+04 -3.56573278e+04 -1.91105341e+04 | 1.93583359e+04 -3.56573278e+04 -1.91105341e+04 7 -6.01797581e+04 2.93847118e+04 -4.72954101e+04 | -6.01797581e+04 2.93847118e+04 -4.72954101e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 5747.693006310842 2^p V(r_1,...,r_N) = 5747.693006310828 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.33465625e+02 9.69804939e+02 4.53706934e+02 | -7.33465625e+02 9.69804939e+02 4.53706934e+02 1 5.77585393e+02 4.56780291e+02 -1.17993852e+03 | 5.77585393e+02 4.56780291e+02 -1.17993852e+03 2 -5.41996469e+02 -1.96363224e+03 8.06385093e+02 | -5.41996469e+02 -1.96363224e+03 8.06385093e+02 3 6.97876701e+02 5.37047007e+02 -8.01535072e+01 | 6.97876701e+02 5.37047007e+02 -8.01535072e+01 4 -7.33465625e+02 9.69804939e+02 4.53706934e+02 | -7.33465625e+02 9.69804939e+02 4.53706934e+02 5 5.77585393e+02 4.56780291e+02 -1.17993852e+03 | 5.77585393e+02 4.56780291e+02 -1.17993852e+03 6 -5.41996469e+02 -1.96363224e+03 8.06385093e+02 | -5.41996469e+02 -1.96363224e+03 8.06385093e+02 7 6.97876701e+02 5.37047007e+02 -8.01535072e+01 | 6.97876701e+02 5.37047007e+02 -8.01535072e+01 8 -7.33465625e+02 9.69804939e+02 4.53706934e+02 | -7.33465625e+02 9.69804939e+02 4.53706934e+02 9 5.77585393e+02 4.56780291e+02 -1.17993852e+03 | 5.77585393e+02 4.56780291e+02 -1.17993852e+03 10 -5.41996469e+02 -1.96363224e+03 8.06385093e+02 | -5.41996469e+02 -1.96363224e+03 8.06385093e+02 11 6.97876701e+02 5.37047007e+02 -8.01535072e+01 | 6.97876701e+02 5.37047007e+02 -8.01535072e+01 12 -7.33465625e+02 9.69804939e+02 4.53706934e+02 | -7.33465625e+02 9.69804939e+02 4.53706934e+02 13 5.77585393e+02 4.56780291e+02 -1.17993852e+03 | 5.77585393e+02 4.56780291e+02 -1.17993852e+03 14 -5.41996469e+02 -1.96363224e+03 8.06385093e+02 | -5.41996469e+02 -1.96363224e+03 8.06385093e+02 15 6.97876701e+02 5.37047007e+02 -8.01535072e+01 | 6.97876701e+02 5.37047007e+02 -8.01535072e+01 16 -7.33465625e+02 9.69804939e+02 4.53706934e+02 | -7.33465625e+02 9.69804939e+02 4.53706934e+02 17 5.77585393e+02 4.56780291e+02 -1.17993852e+03 | 5.77585393e+02 4.56780291e+02 -1.17993852e+03 18 -5.41996469e+02 -1.96363224e+03 8.06385093e+02 | -5.41996469e+02 -1.96363224e+03 8.06385093e+02 19 6.97876701e+02 5.37047007e+02 -8.01535072e+01 | 6.97876701e+02 5.37047007e+02 -8.01535072e+01 20 -7.33465625e+02 9.69804939e+02 4.53706934e+02 | -7.33465625e+02 9.69804939e+02 4.53706934e+02 21 5.77585393e+02 4.56780291e+02 -1.17993852e+03 | 5.77585393e+02 4.56780291e+02 -1.17993852e+03 22 -5.41996469e+02 -1.96363224e+03 8.06385093e+02 | -5.41996469e+02 -1.96363224e+03 8.06385093e+02 23 6.97876701e+02 5.37047007e+02 -8.01535072e+01 | 6.97876701e+02 5.37047007e+02 -8.01535072e+01 24 -7.33465625e+02 9.69804939e+02 4.53706934e+02 | -7.33465625e+02 9.69804939e+02 4.53706934e+02 25 5.77585393e+02 4.56780291e+02 -1.17993852e+03 | 5.77585393e+02 4.56780291e+02 -1.17993852e+03 26 -5.41996469e+02 -1.96363224e+03 8.06385093e+02 | -5.41996469e+02 -1.96363224e+03 8.06385093e+02 27 6.97876701e+02 5.37047007e+02 -8.01535072e+01 | 6.97876701e+02 5.37047007e+02 -8.01535072e+01 28 -7.33465625e+02 9.69804939e+02 4.53706934e+02 | -7.33465625e+02 9.69804939e+02 4.53706934e+02 29 5.77585393e+02 4.56780291e+02 -1.17993852e+03 | 5.77585393e+02 4.56780291e+02 -1.17993852e+03 30 -5.41996469e+02 -1.96363224e+03 8.06385093e+02 | -5.41996469e+02 -1.96363224e+03 8.06385093e+02 31 6.97876701e+02 5.37047007e+02 -8.01535072e+01 | 6.97876701e+02 5.37047007e+02 -8.01535072e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 5432.696732544167 2^p V(r_1,...,r_N) = 5432.696732544174 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.62711046e+03 1.13246658e+03 -1.84280016e+03 | 2.62711046e+03 1.13246658e+03 -1.84280016e+03 1 -2.18067108e+03 -2.21110048e+03 -1.10970500e+03 | -2.18067108e+03 -2.21110048e+03 -1.10970500e+03 2 8.82112303e+02 -1.51145694e+03 1.48091152e+03 | 8.82112303e+02 -1.51145694e+03 1.48091152e+03 3 -1.32855169e+03 2.59009084e+03 1.47159364e+03 | -1.32855169e+03 2.59009084e+03 1.47159364e+03 4 2.62711046e+03 1.13246658e+03 -1.84280016e+03 | 2.62711046e+03 1.13246658e+03 -1.84280016e+03 5 -2.18067108e+03 -2.21110048e+03 -1.10970500e+03 | -2.18067108e+03 -2.21110048e+03 -1.10970500e+03 6 8.82112303e+02 -1.51145694e+03 1.48091152e+03 | 8.82112303e+02 -1.51145694e+03 1.48091152e+03 7 -1.32855169e+03 2.59009084e+03 1.47159364e+03 | -1.32855169e+03 2.59009084e+03 1.47159364e+03 8 2.62711046e+03 1.13246658e+03 -1.84280016e+03 | 2.62711046e+03 1.13246658e+03 -1.84280016e+03 9 -2.18067108e+03 -2.21110048e+03 -1.10970500e+03 | -2.18067108e+03 -2.21110048e+03 -1.10970500e+03 10 8.82112303e+02 -1.51145694e+03 1.48091152e+03 | 8.82112303e+02 -1.51145694e+03 1.48091152e+03 11 -1.32855169e+03 2.59009084e+03 1.47159364e+03 | -1.32855169e+03 2.59009084e+03 1.47159364e+03 12 2.62711046e+03 1.13246658e+03 -1.84280016e+03 | 2.62711046e+03 1.13246658e+03 -1.84280016e+03 13 -2.18067108e+03 -2.21110048e+03 -1.10970500e+03 | -2.18067108e+03 -2.21110048e+03 -1.10970500e+03 14 8.82112303e+02 -1.51145694e+03 1.48091152e+03 | 8.82112303e+02 -1.51145694e+03 1.48091152e+03 15 -1.32855169e+03 2.59009084e+03 1.47159364e+03 | -1.32855169e+03 2.59009084e+03 1.47159364e+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)) = 7572.621244369905 2^p V(r_1,...,r_N) = 7572.621244369906 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.77547696e+03 -4.57616490e+03 -5.61196034e+03 | -2.77547696e+03 -4.57616490e+03 -5.61196034e+03 1 1.07970298e+03 2.41525107e+03 4.75756216e+02 | 1.07970298e+03 2.41525107e+03 4.75756216e+02 2 2.38170847e+03 -1.96402424e+03 1.70598318e+03 | 2.38170847e+03 -1.96402424e+03 1.70598318e+03 3 -6.85934500e+02 4.12493807e+03 3.43022095e+03 | -6.85934500e+02 4.12493807e+03 3.43022095e+03 4 -2.77547696e+03 -4.57616490e+03 -5.61196034e+03 | -2.77547696e+03 -4.57616490e+03 -5.61196034e+03 5 1.07970298e+03 2.41525107e+03 4.75756216e+02 | 1.07970298e+03 2.41525107e+03 4.75756216e+02 6 2.38170847e+03 -1.96402424e+03 1.70598318e+03 | 2.38170847e+03 -1.96402424e+03 1.70598318e+03 7 -6.85934500e+02 4.12493807e+03 3.43022095e+03 | -6.85934500e+02 4.12493807e+03 3.43022095e+03 8 -2.77547696e+03 -4.57616490e+03 -5.61196034e+03 | -2.77547696e+03 -4.57616490e+03 -5.61196034e+03 9 1.07970298e+03 2.41525107e+03 4.75756216e+02 | 1.07970298e+03 2.41525107e+03 4.75756216e+02 10 2.38170847e+03 -1.96402424e+03 1.70598318e+03 | 2.38170847e+03 -1.96402424e+03 1.70598318e+03 11 -6.85934500e+02 4.12493807e+03 3.43022095e+03 | -6.85934500e+02 4.12493807e+03 3.43022095e+03 12 -2.77547696e+03 -4.57616490e+03 -5.61196034e+03 | -2.77547696e+03 -4.57616490e+03 -5.61196034e+03 13 1.07970298e+03 2.41525107e+03 4.75756216e+02 | 1.07970298e+03 2.41525107e+03 4.75756216e+02 14 2.38170847e+03 -1.96402424e+03 1.70598318e+03 | 2.38170847e+03 -1.96402424e+03 1.70598318e+03 15 -6.85934500e+02 4.12493807e+03 3.43022095e+03 | -6.85934500e+02 4.12493807e+03 3.43022095e+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)) = 3367.2847355427543 2^p V(r_1,...,r_N) = 3367.284735542756 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.08145112e+03 -2.15127832e+03 -2.76782900e+03 | -2.08145112e+03 -2.15127832e+03 -2.76782900e+03 1 2.14880741e+03 1.70975661e+03 -2.72405035e+03 | 2.14880741e+03 1.70975661e+03 -2.72405035e+03 2 4.10792936e+03 -4.09008290e+03 1.82604444e+03 | 4.10792936e+03 -4.09008290e+03 1.82604444e+03 3 -4.17528565e+03 4.53160461e+03 3.66583490e+03 | -4.17528565e+03 4.53160461e+03 3.66583490e+03 4 -2.08145112e+03 -2.15127832e+03 -2.76782900e+03 | -2.08145112e+03 -2.15127832e+03 -2.76782900e+03 5 2.14880741e+03 1.70975661e+03 -2.72405035e+03 | 2.14880741e+03 1.70975661e+03 -2.72405035e+03 6 4.10792936e+03 -4.09008290e+03 1.82604444e+03 | 4.10792936e+03 -4.09008290e+03 1.82604444e+03 7 -4.17528565e+03 4.53160461e+03 3.66583490e+03 | -4.17528565e+03 4.53160461e+03 3.66583490e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 5744.885277140618 2^p V(r_1,...,r_N) = 5744.885277140616 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.80936873e+03 -2.67362607e+03 4.18488086e+03 | -2.80936873e+03 -2.67362607e+03 4.18488086e+03 1 6.50612592e+02 4.50078701e+02 8.07888647e+02 | 6.50612592e+02 4.50078701e+02 8.07888647e+02 2 4.35400029e+03 -1.32400158e+03 -2.37827680e+03 | 4.35400029e+03 -1.32400158e+03 -2.37827680e+03 3 -2.19524415e+03 3.54754894e+03 -2.61449271e+03 | -2.19524415e+03 3.54754894e+03 -2.61449271e+03 4 -2.80936873e+03 -2.67362607e+03 4.18488086e+03 | -2.80936873e+03 -2.67362607e+03 4.18488086e+03 5 6.50612592e+02 4.50078701e+02 8.07888647e+02 | 6.50612592e+02 4.50078701e+02 8.07888647e+02 6 4.35400029e+03 -1.32400158e+03 -2.37827680e+03 | 4.35400029e+03 -1.32400158e+03 -2.37827680e+03 7 -2.19524415e+03 3.54754894e+03 -2.61449271e+03 | -2.19524415e+03 3.54754894e+03 -2.61449271e+03 8 -2.80936873e+03 -2.67362607e+03 4.18488086e+03 | -2.80936873e+03 -2.67362607e+03 4.18488086e+03 9 6.50612592e+02 4.50078701e+02 8.07888647e+02 | 6.50612592e+02 4.50078701e+02 8.07888647e+02 10 4.35400029e+03 -1.32400158e+03 -2.37827680e+03 | 4.35400029e+03 -1.32400158e+03 -2.37827680e+03 11 -2.19524415e+03 3.54754894e+03 -2.61449271e+03 | -2.19524415e+03 3.54754894e+03 -2.61449271e+03 12 -2.80936873e+03 -2.67362607e+03 4.18488086e+03 | -2.80936873e+03 -2.67362607e+03 4.18488086e+03 13 6.50612592e+02 4.50078701e+02 8.07888647e+02 | 6.50612592e+02 4.50078701e+02 8.07888647e+02 14 4.35400029e+03 -1.32400158e+03 -2.37827680e+03 | 4.35400029e+03 -1.32400158e+03 -2.37827680e+03 15 -2.19524415e+03 3.54754894e+03 -2.61449271e+03 | -2.19524415e+03 3.54754894e+03 -2.61449271e+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)) = 1545.548660810242 2^p V(r_1,...,r_N) = 1545.5486608102426 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.86002042e+03 -1.47864756e+03 -5.63781870e+02 | -1.86002042e+03 -1.47864756e+03 -5.63781870e+02 1 2.22519344e+03 1.95535684e+03 -1.58716503e+03 | 2.22519344e+03 1.95535684e+03 -1.58716503e+03 2 7.78231987e+02 -7.41046291e+02 7.61113748e+02 | 7.78231987e+02 -7.41046291e+02 7.61113748e+02 3 -1.14340500e+03 2.64337010e+02 1.38983315e+03 | -1.14340500e+03 2.64337010e+02 1.38983315e+03 4 -1.86002042e+03 -1.47864756e+03 -5.63781870e+02 | -1.86002042e+03 -1.47864756e+03 -5.63781870e+02 5 2.22519344e+03 1.95535684e+03 -1.58716503e+03 | 2.22519344e+03 1.95535684e+03 -1.58716503e+03 6 7.78231987e+02 -7.41046291e+02 7.61113748e+02 | 7.78231987e+02 -7.41046291e+02 7.61113748e+02 7 -1.14340500e+03 2.64337010e+02 1.38983315e+03 | -1.14340500e+03 2.64337010e+02 1.38983315e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 5077.439495560706 2^p V(r_1,...,r_N) = 5077.439495560701 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.12237165e+03 -7.23075307e+03 -8.52523708e+02 | -6.12237165e+03 -7.23075307e+03 -8.52523708e+02 1 8.14481667e+03 8.48887690e+03 -6.21322358e+03 | 8.14481667e+03 8.48887690e+03 -6.21322358e+03 2 1.72511547e+03 -2.97836883e+03 3.66461163e+03 | 1.72511547e+03 -2.97836883e+03 3.66461163e+03 3 -3.74756049e+03 1.72024500e+03 3.40113566e+03 | -3.74756049e+03 1.72024500e+03 3.40113566e+03 4 -6.12237165e+03 -7.23075307e+03 -8.52523708e+02 | -6.12237165e+03 -7.23075307e+03 -8.52523708e+02 5 8.14481667e+03 8.48887690e+03 -6.21322358e+03 | 8.14481667e+03 8.48887690e+03 -6.21322358e+03 6 1.72511547e+03 -2.97836883e+03 3.66461163e+03 | 1.72511547e+03 -2.97836883e+03 3.66461163e+03 7 -3.74756049e+03 1.72024500e+03 3.40113566e+03 | -3.74756049e+03 1.72024500e+03 3.40113566e+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)) = -454.9808032584439 2^p V(r_1,...,r_N) = -454.9808032584455 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.24075385e+00 3.31586148e+00 1.59200244e+01 | -1.24075385e+00 3.31586148e+00 1.59200244e+01 1 -3.91822264e+00 8.24462776e+00 2.07614355e+01 | -3.91822264e+00 8.24462776e+00 2.07614355e+01 2 -1.66919392e+00 -1.61591880e+01 -1.74260240e+01 | -1.66919392e+00 -1.61591880e+01 -1.74260240e+01 3 6.82817041e+00 4.59869873e+00 -1.92554360e+01 | 6.82817041e+00 4.59869873e+00 -1.92554360e+01 4 -1.24075385e+00 3.31586148e+00 1.59200244e+01 | -1.24075385e+00 3.31586148e+00 1.59200244e+01 5 -3.91822264e+00 8.24462776e+00 2.07614355e+01 | -3.91822264e+00 8.24462776e+00 2.07614355e+01 6 -1.66919392e+00 -1.61591880e+01 -1.74260240e+01 | -1.66919392e+00 -1.61591880e+01 -1.74260240e+01 7 6.82817041e+00 4.59869873e+00 -1.92554360e+01 | 6.82817041e+00 4.59869873e+00 -1.92554360e+01 8 -1.24075385e+00 3.31586148e+00 1.59200244e+01 | -1.24075385e+00 3.31586148e+00 1.59200244e+01 9 -3.91822264e+00 8.24462776e+00 2.07614355e+01 | -3.91822264e+00 8.24462776e+00 2.07614355e+01 10 -1.66919392e+00 -1.61591880e+01 -1.74260240e+01 | -1.66919392e+00 -1.61591880e+01 -1.74260240e+01 11 6.82817041e+00 4.59869873e+00 -1.92554360e+01 | 6.82817041e+00 4.59869873e+00 -1.92554360e+01 12 -1.24075385e+00 3.31586148e+00 1.59200244e+01 | -1.24075385e+00 3.31586148e+00 1.59200244e+01 13 -3.91822264e+00 8.24462776e+00 2.07614355e+01 | -3.91822264e+00 8.24462776e+00 2.07614355e+01 14 -1.66919392e+00 -1.61591880e+01 -1.74260240e+01 | -1.66919392e+00 -1.61591880e+01 -1.74260240e+01 15 6.82817041e+00 4.59869873e+00 -1.92554360e+01 | 6.82817041e+00 4.59869873e+00 -1.92554360e+01 16 -1.24075385e+00 3.31586148e+00 1.59200244e+01 | -1.24075385e+00 3.31586148e+00 1.59200244e+01 17 -3.91822264e+00 8.24462776e+00 2.07614355e+01 | -3.91822264e+00 8.24462776e+00 2.07614355e+01 18 -1.66919392e+00 -1.61591880e+01 -1.74260240e+01 | -1.66919392e+00 -1.61591880e+01 -1.74260240e+01 19 6.82817041e+00 4.59869873e+00 -1.92554360e+01 | 6.82817041e+00 4.59869873e+00 -1.92554360e+01 20 -1.24075385e+00 3.31586148e+00 1.59200244e+01 | -1.24075385e+00 3.31586148e+00 1.59200244e+01 21 -3.91822264e+00 8.24462776e+00 2.07614355e+01 | -3.91822264e+00 8.24462776e+00 2.07614355e+01 22 -1.66919392e+00 -1.61591880e+01 -1.74260240e+01 | -1.66919392e+00 -1.61591880e+01 -1.74260240e+01 23 6.82817041e+00 4.59869873e+00 -1.92554360e+01 | 6.82817041e+00 4.59869873e+00 -1.92554360e+01 24 -1.24075385e+00 3.31586148e+00 1.59200244e+01 | -1.24075385e+00 3.31586148e+00 1.59200244e+01 25 -3.91822264e+00 8.24462776e+00 2.07614355e+01 | -3.91822264e+00 8.24462776e+00 2.07614355e+01 26 -1.66919392e+00 -1.61591880e+01 -1.74260240e+01 | -1.66919392e+00 -1.61591880e+01 -1.74260240e+01 27 6.82817041e+00 4.59869873e+00 -1.92554360e+01 | 6.82817041e+00 4.59869873e+00 -1.92554360e+01 28 -1.24075385e+00 3.31586148e+00 1.59200244e+01 | -1.24075385e+00 3.31586148e+00 1.59200244e+01 29 -3.91822264e+00 8.24462776e+00 2.07614355e+01 | -3.91822264e+00 8.24462776e+00 2.07614355e+01 30 -1.66919392e+00 -1.61591880e+01 -1.74260240e+01 | -1.66919392e+00 -1.61591880e+01 -1.74260240e+01 31 6.82817041e+00 4.59869873e+00 -1.92554360e+01 | 6.82817041e+00 4.59869873e+00 -1.92554360e+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)) = -119.80711446837672 2^p V(r_1,...,r_N) = -119.80711446837644 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.70351996e+00 4.36263720e+00 1.34546992e+01 | 1.70351996e+00 4.36263720e+00 1.34546992e+01 1 -2.21271395e+00 -4.65008686e+00 1.32646081e+01 | -2.21271395e+00 -4.65008686e+00 1.32646081e+01 2 -3.24711704e-01 4.84586659e+00 -1.36536113e+01 | -3.24711704e-01 4.84586659e+00 -1.36536113e+01 3 8.33905693e-01 -4.55841693e+00 -1.30656960e+01 | 8.33905693e-01 -4.55841693e+00 -1.30656960e+01 4 1.70351996e+00 4.36263720e+00 1.34546992e+01 | 1.70351996e+00 4.36263720e+00 1.34546992e+01 5 -2.21271395e+00 -4.65008686e+00 1.32646081e+01 | -2.21271395e+00 -4.65008686e+00 1.32646081e+01 6 -3.24711704e-01 4.84586659e+00 -1.36536113e+01 | -3.24711704e-01 4.84586659e+00 -1.36536113e+01 7 8.33905693e-01 -4.55841693e+00 -1.30656960e+01 | 8.33905693e-01 -4.55841693e+00 -1.30656960e+01 8 1.70351996e+00 4.36263720e+00 1.34546992e+01 | 1.70351996e+00 4.36263720e+00 1.34546992e+01 9 -2.21271395e+00 -4.65008686e+00 1.32646081e+01 | -2.21271395e+00 -4.65008686e+00 1.32646081e+01 10 -3.24711704e-01 4.84586659e+00 -1.36536113e+01 | -3.24711704e-01 4.84586659e+00 -1.36536113e+01 11 8.33905693e-01 -4.55841693e+00 -1.30656960e+01 | 8.33905693e-01 -4.55841693e+00 -1.30656960e+01 12 1.70351996e+00 4.36263720e+00 1.34546992e+01 | 1.70351996e+00 4.36263720e+00 1.34546992e+01 13 -2.21271395e+00 -4.65008686e+00 1.32646081e+01 | -2.21271395e+00 -4.65008686e+00 1.32646081e+01 14 -3.24711704e-01 4.84586659e+00 -1.36536113e+01 | -3.24711704e-01 4.84586659e+00 -1.36536113e+01 15 8.33905693e-01 -4.55841693e+00 -1.30656960e+01 | 8.33905693e-01 -4.55841693e+00 -1.30656960e+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)) = -160.00967319158852 2^p V(r_1,...,r_N) = -160.00967319158846 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.12611954e+01 2.07482742e+01 7.98965428e+00 | 1.12611954e+01 2.07482742e+01 7.98965428e+00 1 -1.31851820e+01 -2.36858443e+01 1.13654011e+01 | -1.31851820e+01 -2.36858443e+01 1.13654011e+01 2 -4.99932066e+00 2.05335234e+01 -1.20599465e+01 | -4.99932066e+00 2.05335234e+01 -1.20599465e+01 3 6.92330726e+00 -1.75959533e+01 -7.29510888e+00 | 6.92330726e+00 -1.75959533e+01 -7.29510888e+00 4 1.12611954e+01 2.07482742e+01 7.98965428e+00 | 1.12611954e+01 2.07482742e+01 7.98965428e+00 5 -1.31851820e+01 -2.36858443e+01 1.13654011e+01 | -1.31851820e+01 -2.36858443e+01 1.13654011e+01 6 -4.99932066e+00 2.05335234e+01 -1.20599465e+01 | -4.99932066e+00 2.05335234e+01 -1.20599465e+01 7 6.92330726e+00 -1.75959533e+01 -7.29510888e+00 | 6.92330726e+00 -1.75959533e+01 -7.29510888e+00 8 1.12611954e+01 2.07482742e+01 7.98965428e+00 | 1.12611954e+01 2.07482742e+01 7.98965428e+00 9 -1.31851820e+01 -2.36858443e+01 1.13654011e+01 | -1.31851820e+01 -2.36858443e+01 1.13654011e+01 10 -4.99932066e+00 2.05335234e+01 -1.20599465e+01 | -4.99932066e+00 2.05335234e+01 -1.20599465e+01 11 6.92330726e+00 -1.75959533e+01 -7.29510888e+00 | 6.92330726e+00 -1.75959533e+01 -7.29510888e+00 12 1.12611954e+01 2.07482742e+01 7.98965428e+00 | 1.12611954e+01 2.07482742e+01 7.98965428e+00 13 -1.31851820e+01 -2.36858443e+01 1.13654011e+01 | -1.31851820e+01 -2.36858443e+01 1.13654011e+01 14 -4.99932066e+00 2.05335234e+01 -1.20599465e+01 | -4.99932066e+00 2.05335234e+01 -1.20599465e+01 15 6.92330726e+00 -1.75959533e+01 -7.29510888e+00 | 6.92330726e+00 -1.75959533e+01 -7.29510888e+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)) = -52.2035140694899 2^p V(r_1,...,r_N) = -52.203514069489884 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.68740611e+00 1.79709889e+01 1.79341546e+01 | -6.68740611e+00 1.79709889e+01 1.79341546e+01 1 9.76584325e+00 -1.57036718e+01 1.22954745e+01 | 9.76584325e+00 -1.57036718e+01 1.22954745e+01 2 5.84807075e+00 1.39723436e+01 -1.05529980e+01 | 5.84807075e+00 1.39723436e+01 -1.05529980e+01 3 -8.92650789e+00 -1.62396607e+01 -1.96766310e+01 | -8.92650789e+00 -1.62396607e+01 -1.96766310e+01 4 -6.68740611e+00 1.79709889e+01 1.79341546e+01 | -6.68740611e+00 1.79709889e+01 1.79341546e+01 5 9.76584325e+00 -1.57036718e+01 1.22954745e+01 | 9.76584325e+00 -1.57036718e+01 1.22954745e+01 6 5.84807075e+00 1.39723436e+01 -1.05529980e+01 | 5.84807075e+00 1.39723436e+01 -1.05529980e+01 7 -8.92650789e+00 -1.62396607e+01 -1.96766310e+01 | -8.92650789e+00 -1.62396607e+01 -1.96766310e+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)) = -167.56859620134293 2^p V(r_1,...,r_N) = -167.56859620134273 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.44499102e+01 5.14040352e+00 -1.23495898e+01 | 2.44499102e+01 5.14040352e+00 -1.23495898e+01 1 -1.77505435e+01 3.97832150e+00 -3.85149951e+00 | -1.77505435e+01 3.97832150e+00 -3.85149951e+00 2 -2.75324439e+01 4.24980762e+00 1.00481843e+01 | -2.75324439e+01 4.24980762e+00 1.00481843e+01 3 2.08330773e+01 -1.33685326e+01 6.15290498e+00 | 2.08330773e+01 -1.33685326e+01 6.15290498e+00 4 2.44499102e+01 5.14040352e+00 -1.23495898e+01 | 2.44499102e+01 5.14040352e+00 -1.23495898e+01 5 -1.77505435e+01 3.97832150e+00 -3.85149951e+00 | -1.77505435e+01 3.97832150e+00 -3.85149951e+00 6 -2.75324439e+01 4.24980762e+00 1.00481843e+01 | -2.75324439e+01 4.24980762e+00 1.00481843e+01 7 2.08330773e+01 -1.33685326e+01 6.15290498e+00 | 2.08330773e+01 -1.33685326e+01 6.15290498e+00 8 2.44499102e+01 5.14040352e+00 -1.23495898e+01 | 2.44499102e+01 5.14040352e+00 -1.23495898e+01 9 -1.77505435e+01 3.97832150e+00 -3.85149951e+00 | -1.77505435e+01 3.97832150e+00 -3.85149951e+00 10 -2.75324439e+01 4.24980762e+00 1.00481843e+01 | -2.75324439e+01 4.24980762e+00 1.00481843e+01 11 2.08330773e+01 -1.33685326e+01 6.15290498e+00 | 2.08330773e+01 -1.33685326e+01 6.15290498e+00 12 2.44499102e+01 5.14040352e+00 -1.23495898e+01 | 2.44499102e+01 5.14040352e+00 -1.23495898e+01 13 -1.77505435e+01 3.97832150e+00 -3.85149951e+00 | -1.77505435e+01 3.97832150e+00 -3.85149951e+00 14 -2.75324439e+01 4.24980762e+00 1.00481843e+01 | -2.75324439e+01 4.24980762e+00 1.00481843e+01 15 2.08330773e+01 -1.33685326e+01 6.15290498e+00 | 2.08330773e+01 -1.33685326e+01 6.15290498e+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)) = -64.49864990061128 2^p V(r_1,...,r_N) = -64.49864990061127 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.74306401e+01 5.23438649e+00 1.89749758e+01 | 1.74306401e+01 5.23438649e+00 1.89749758e+01 1 -1.43215615e+01 4.74752948e+00 2.00060929e+01 | -1.43215615e+01 4.74752948e+00 2.00060929e+01 2 -1.81810867e+01 -4.00877224e+00 -1.89040685e+01 | -1.81810867e+01 -4.00877224e+00 -1.89040685e+01 3 1.50720082e+01 -5.97314373e+00 -2.00770002e+01 | 1.50720082e+01 -5.97314373e+00 -2.00770002e+01 4 1.74306401e+01 5.23438649e+00 1.89749758e+01 | 1.74306401e+01 5.23438649e+00 1.89749758e+01 5 -1.43215615e+01 4.74752948e+00 2.00060929e+01 | -1.43215615e+01 4.74752948e+00 2.00060929e+01 6 -1.81810867e+01 -4.00877224e+00 -1.89040685e+01 | -1.81810867e+01 -4.00877224e+00 -1.89040685e+01 7 1.50720082e+01 -5.97314373e+00 -2.00770002e+01 | 1.50720082e+01 -5.97314373e+00 -2.00770002e+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)) = -84.7840141343619 2^p V(r_1,...,r_N) = -84.7840141343619 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.14854834e+01 2.44065489e+01 -4.74328967e+00 | 2.14854834e+01 2.44065489e+01 -4.74328967e+00 1 -2.33414146e+01 -2.65893174e+01 -1.16138368e+01 | -2.33414146e+01 -2.65893174e+01 -1.16138368e+01 2 -2.39925462e+01 2.39018308e+01 6.15675328e+00 | -2.39925462e+01 2.39018308e+01 6.15675328e+00 3 2.58484774e+01 -2.17190623e+01 1.02003732e+01 | 2.58484774e+01 -2.17190623e+01 1.02003732e+01 4 2.14854834e+01 2.44065489e+01 -4.74328967e+00 | 2.14854834e+01 2.44065489e+01 -4.74328967e+00 5 -2.33414146e+01 -2.65893174e+01 -1.16138368e+01 | -2.33414146e+01 -2.65893174e+01 -1.16138368e+01 6 -2.39925462e+01 2.39018308e+01 6.15675328e+00 | -2.39925462e+01 2.39018308e+01 6.15675328e+00 7 2.58484774e+01 -2.17190623e+01 1.02003732e+01 | 2.58484774e+01 -2.17190623e+01 1.02003732e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 36382.41521893502 2^p V(r_1,...,r_N) = 36382.415218935035 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.28362409e+02 3.48385239e+03 -4.34711796e+03 | 8.28362409e+02 3.48385239e+03 -4.34711796e+03 1 3.55352275e+02 -2.73101491e+03 -3.17327888e+02 | 3.55352275e+02 -2.73101491e+03 -3.17327888e+02 2 3.22365332e+03 4.83519052e+01 2.32786333e+03 | 3.22365332e+03 4.83519052e+01 2.32786333e+03 3 -4.40736801e+03 -8.01189385e+02 2.33658251e+03 | -4.40736801e+03 -8.01189385e+02 2.33658251e+03 4 8.28362409e+02 3.48385239e+03 -4.34711796e+03 | 8.28362409e+02 3.48385239e+03 -4.34711796e+03 5 3.55352275e+02 -2.73101491e+03 -3.17327888e+02 | 3.55352275e+02 -2.73101491e+03 -3.17327888e+02 6 3.22365332e+03 4.83519052e+01 2.32786333e+03 | 3.22365332e+03 4.83519052e+01 2.32786333e+03 7 -4.40736801e+03 -8.01189385e+02 2.33658251e+03 | -4.40736801e+03 -8.01189385e+02 2.33658251e+03 8 8.28362409e+02 3.48385239e+03 -4.34711796e+03 | 8.28362409e+02 3.48385239e+03 -4.34711796e+03 9 3.55352275e+02 -2.73101491e+03 -3.17327888e+02 | 3.55352275e+02 -2.73101491e+03 -3.17327888e+02 10 3.22365332e+03 4.83519052e+01 2.32786333e+03 | 3.22365332e+03 4.83519052e+01 2.32786333e+03 11 -4.40736801e+03 -8.01189385e+02 2.33658251e+03 | -4.40736801e+03 -8.01189385e+02 2.33658251e+03 12 8.28362409e+02 3.48385239e+03 -4.34711796e+03 | 8.28362409e+02 3.48385239e+03 -4.34711796e+03 13 3.55352275e+02 -2.73101491e+03 -3.17327888e+02 | 3.55352275e+02 -2.73101491e+03 -3.17327888e+02 14 3.22365332e+03 4.83519052e+01 2.32786333e+03 | 3.22365332e+03 4.83519052e+01 2.32786333e+03 15 -4.40736801e+03 -8.01189385e+02 2.33658251e+03 | -4.40736801e+03 -8.01189385e+02 2.33658251e+03 16 8.28362409e+02 3.48385239e+03 -4.34711796e+03 | 8.28362409e+02 3.48385239e+03 -4.34711796e+03 17 3.55352275e+02 -2.73101491e+03 -3.17327888e+02 | 3.55352275e+02 -2.73101491e+03 -3.17327888e+02 18 3.22365332e+03 4.83519052e+01 2.32786333e+03 | 3.22365332e+03 4.83519052e+01 2.32786333e+03 19 -4.40736801e+03 -8.01189385e+02 2.33658251e+03 | -4.40736801e+03 -8.01189385e+02 2.33658251e+03 20 8.28362409e+02 3.48385239e+03 -4.34711796e+03 | 8.28362409e+02 3.48385239e+03 -4.34711796e+03 21 3.55352275e+02 -2.73101491e+03 -3.17327888e+02 | 3.55352275e+02 -2.73101491e+03 -3.17327888e+02 22 3.22365332e+03 4.83519052e+01 2.32786333e+03 | 3.22365332e+03 4.83519052e+01 2.32786333e+03 23 -4.40736801e+03 -8.01189385e+02 2.33658251e+03 | -4.40736801e+03 -8.01189385e+02 2.33658251e+03 24 8.28362409e+02 3.48385239e+03 -4.34711796e+03 | 8.28362409e+02 3.48385239e+03 -4.34711796e+03 25 3.55352275e+02 -2.73101491e+03 -3.17327888e+02 | 3.55352275e+02 -2.73101491e+03 -3.17327888e+02 26 3.22365332e+03 4.83519052e+01 2.32786333e+03 | 3.22365332e+03 4.83519052e+01 2.32786333e+03 27 -4.40736801e+03 -8.01189385e+02 2.33658251e+03 | -4.40736801e+03 -8.01189385e+02 2.33658251e+03 28 8.28362409e+02 3.48385239e+03 -4.34711796e+03 | 8.28362409e+02 3.48385239e+03 -4.34711796e+03 29 3.55352275e+02 -2.73101491e+03 -3.17327888e+02 | 3.55352275e+02 -2.73101491e+03 -3.17327888e+02 30 3.22365332e+03 4.83519052e+01 2.32786333e+03 | 3.22365332e+03 4.83519052e+01 2.32786333e+03 31 -4.40736801e+03 -8.01189385e+02 2.33658251e+03 | -4.40736801e+03 -8.01189385e+02 2.33658251e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 23370.79375907572 2^p V(r_1,...,r_N) = 23370.793759075783 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.82583712e+03 4.69880296e+03 -8.97081680e+03 | 6.82583712e+03 4.69880296e+03 -8.97081680e+03 1 2.55452420e+03 -3.67847877e+03 -9.68027628e+03 | 2.55452420e+03 -3.67847877e+03 -9.68027628e+03 2 -1.74647790e+03 3.01110470e+03 8.58998157e+03 | -1.74647790e+03 3.01110470e+03 8.58998157e+03 3 -7.63388342e+03 -4.03142889e+03 1.00611115e+04 | -7.63388342e+03 -4.03142889e+03 1.00611115e+04 4 6.82583712e+03 4.69880296e+03 -8.97081680e+03 | 6.82583712e+03 4.69880296e+03 -8.97081680e+03 5 2.55452420e+03 -3.67847877e+03 -9.68027628e+03 | 2.55452420e+03 -3.67847877e+03 -9.68027628e+03 6 -1.74647790e+03 3.01110470e+03 8.58998157e+03 | -1.74647790e+03 3.01110470e+03 8.58998157e+03 7 -7.63388342e+03 -4.03142889e+03 1.00611115e+04 | -7.63388342e+03 -4.03142889e+03 1.00611115e+04 8 6.82583712e+03 4.69880296e+03 -8.97081680e+03 | 6.82583712e+03 4.69880296e+03 -8.97081680e+03 9 2.55452420e+03 -3.67847877e+03 -9.68027628e+03 | 2.55452420e+03 -3.67847877e+03 -9.68027628e+03 10 -1.74647790e+03 3.01110470e+03 8.58998157e+03 | -1.74647790e+03 3.01110470e+03 8.58998157e+03 11 -7.63388342e+03 -4.03142889e+03 1.00611115e+04 | -7.63388342e+03 -4.03142889e+03 1.00611115e+04 12 6.82583712e+03 4.69880296e+03 -8.97081680e+03 | 6.82583712e+03 4.69880296e+03 -8.97081680e+03 13 2.55452420e+03 -3.67847877e+03 -9.68027628e+03 | 2.55452420e+03 -3.67847877e+03 -9.68027628e+03 14 -1.74647790e+03 3.01110470e+03 8.58998157e+03 | -1.74647790e+03 3.01110470e+03 8.58998157e+03 15 -7.63388342e+03 -4.03142889e+03 1.00611115e+04 | -7.63388342e+03 -4.03142889e+03 1.00611115e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 31953.95728111938 2^p V(r_1,...,r_N) = 31953.95728111953 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.85868358e+03 -6.70904824e+03 -2.43561404e+03 | 9.85868358e+03 -6.70904824e+03 -2.43561404e+03 1 4.07035428e+03 8.29607439e+03 -1.35866402e+04 | 4.07035428e+03 8.29607439e+03 -1.35866402e+04 2 -8.08455614e+03 -8.31911144e+03 3.52530193e+03 | -8.08455614e+03 -8.31911144e+03 3.52530193e+03 3 -5.84448171e+03 6.73208528e+03 1.24969523e+04 | -5.84448171e+03 6.73208528e+03 1.24969523e+04 4 9.85868358e+03 -6.70904824e+03 -2.43561404e+03 | 9.85868358e+03 -6.70904824e+03 -2.43561404e+03 5 4.07035428e+03 8.29607439e+03 -1.35866402e+04 | 4.07035428e+03 8.29607439e+03 -1.35866402e+04 6 -8.08455614e+03 -8.31911144e+03 3.52530193e+03 | -8.08455614e+03 -8.31911144e+03 3.52530193e+03 7 -5.84448171e+03 6.73208528e+03 1.24969523e+04 | -5.84448171e+03 6.73208528e+03 1.24969523e+04 8 9.85868358e+03 -6.70904824e+03 -2.43561404e+03 | 9.85868358e+03 -6.70904824e+03 -2.43561404e+03 9 4.07035428e+03 8.29607439e+03 -1.35866402e+04 | 4.07035428e+03 8.29607439e+03 -1.35866402e+04 10 -8.08455614e+03 -8.31911144e+03 3.52530193e+03 | -8.08455614e+03 -8.31911144e+03 3.52530193e+03 11 -5.84448171e+03 6.73208528e+03 1.24969523e+04 | -5.84448171e+03 6.73208528e+03 1.24969523e+04 12 9.85868358e+03 -6.70904824e+03 -2.43561404e+03 | 9.85868358e+03 -6.70904824e+03 -2.43561404e+03 13 4.07035428e+03 8.29607439e+03 -1.35866402e+04 | 4.07035428e+03 8.29607439e+03 -1.35866402e+04 14 -8.08455614e+03 -8.31911144e+03 3.52530193e+03 | -8.08455614e+03 -8.31911144e+03 3.52530193e+03 15 -5.84448171e+03 6.73208528e+03 1.24969523e+04 | -5.84448171e+03 6.73208528e+03 1.24969523e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 27360.860325632537 2^p V(r_1,...,r_N) = 27360.860325632548 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.54022077e+04 -5.89705970e+03 -1.72777926e+04 | -1.54022077e+04 -5.89705970e+03 -1.72777926e+04 1 -8.52213059e+03 2.99985917e+04 -3.92148160e+04 | -8.52213059e+03 2.99985917e+04 -3.92148160e+04 2 8.07305843e+03 -3.21506598e+04 4.01702565e+04 | 8.07305843e+03 -3.21506598e+04 4.01702565e+04 3 1.58512799e+04 8.04912782e+03 1.63223522e+04 | 1.58512799e+04 8.04912782e+03 1.63223522e+04 4 -1.54022077e+04 -5.89705970e+03 -1.72777926e+04 | -1.54022077e+04 -5.89705970e+03 -1.72777926e+04 5 -8.52213059e+03 2.99985917e+04 -3.92148160e+04 | -8.52213059e+03 2.99985917e+04 -3.92148160e+04 6 8.07305843e+03 -3.21506598e+04 4.01702565e+04 | 8.07305843e+03 -3.21506598e+04 4.01702565e+04 7 1.58512799e+04 8.04912782e+03 1.63223522e+04 | 1.58512799e+04 8.04912782e+03 1.63223522e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 22290.222357240524 2^p V(r_1,...,r_N) = 22290.222357240655 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.89420813e+03 -3.02142476e+03 -1.04428010e+04 | -8.89420813e+03 -3.02142476e+03 -1.04428010e+04 1 2.93176843e+03 2.75748761e+03 2.12220514e+03 | 2.93176843e+03 2.75748761e+03 2.12220514e+03 2 1.38218531e+04 -7.50828522e+03 5.46426183e+03 | 1.38218531e+04 -7.50828522e+03 5.46426183e+03 3 -7.85941336e+03 7.77222237e+03 2.85633406e+03 | -7.85941336e+03 7.77222237e+03 2.85633406e+03 4 -8.89420813e+03 -3.02142476e+03 -1.04428010e+04 | -8.89420813e+03 -3.02142476e+03 -1.04428010e+04 5 2.93176843e+03 2.75748761e+03 2.12220514e+03 | 2.93176843e+03 2.75748761e+03 2.12220514e+03 6 1.38218531e+04 -7.50828522e+03 5.46426183e+03 | 1.38218531e+04 -7.50828522e+03 5.46426183e+03 7 -7.85941336e+03 7.77222237e+03 2.85633406e+03 | -7.85941336e+03 7.77222237e+03 2.85633406e+03 8 -8.89420813e+03 -3.02142476e+03 -1.04428010e+04 | -8.89420813e+03 -3.02142476e+03 -1.04428010e+04 9 2.93176843e+03 2.75748761e+03 2.12220514e+03 | 2.93176843e+03 2.75748761e+03 2.12220514e+03 10 1.38218531e+04 -7.50828522e+03 5.46426183e+03 | 1.38218531e+04 -7.50828522e+03 5.46426183e+03 11 -7.85941336e+03 7.77222237e+03 2.85633406e+03 | -7.85941336e+03 7.77222237e+03 2.85633406e+03 12 -8.89420813e+03 -3.02142476e+03 -1.04428010e+04 | -8.89420813e+03 -3.02142476e+03 -1.04428010e+04 13 2.93176843e+03 2.75748761e+03 2.12220514e+03 | 2.93176843e+03 2.75748761e+03 2.12220514e+03 14 1.38218531e+04 -7.50828522e+03 5.46426183e+03 | 1.38218531e+04 -7.50828522e+03 5.46426183e+03 15 -7.85941336e+03 7.77222237e+03 2.85633406e+03 | -7.85941336e+03 7.77222237e+03 2.85633406e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 7847.194487980022 2^p V(r_1,...,r_N) = 7847.194487980016 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.46368410e+03 -8.50436296e+03 -1.07214537e+04 | -1.46368410e+03 -8.50436296e+03 -1.07214537e+04 1 3.21881803e+03 5.98883682e+03 -6.37655665e+03 | 3.21881803e+03 5.98883682e+03 -6.37655665e+03 2 1.35160181e+03 -5.85432997e+03 6.51025368e+03 | 1.35160181e+03 -5.85432997e+03 6.51025368e+03 3 -3.10673574e+03 8.36985611e+03 1.05877567e+04 | -3.10673574e+03 8.36985611e+03 1.05877567e+04 4 -1.46368410e+03 -8.50436296e+03 -1.07214537e+04 | -1.46368410e+03 -8.50436296e+03 -1.07214537e+04 5 3.21881803e+03 5.98883682e+03 -6.37655665e+03 | 3.21881803e+03 5.98883682e+03 -6.37655665e+03 6 1.35160181e+03 -5.85432997e+03 6.51025368e+03 | 1.35160181e+03 -5.85432997e+03 6.51025368e+03 7 -3.10673574e+03 8.36985611e+03 1.05877567e+04 | -3.10673574e+03 8.36985611e+03 1.05877567e+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)) = 9062.87290478663 2^p V(r_1,...,r_N) = 9062.872904786627 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.46083698e+03 -1.16046444e+04 -1.04297876e+04 | -2.46083698e+03 -1.16046444e+04 -1.04297876e+04 1 4.68276654e+03 3.66728624e+03 -3.50323216e+03 | 4.68276654e+03 3.66728624e+03 -3.50323216e+03 2 4.69838707e+03 -3.71753589e+03 1.38461354e+03 | 4.69838707e+03 -3.71753589e+03 1.38461354e+03 3 -6.92031664e+03 1.16548940e+04 1.25484063e+04 | -6.92031664e+03 1.16548940e+04 1.25484063e+04 4 -2.46083698e+03 -1.16046444e+04 -1.04297876e+04 | -2.46083698e+03 -1.16046444e+04 -1.04297876e+04 5 4.68276654e+03 3.66728624e+03 -3.50323216e+03 | 4.68276654e+03 3.66728624e+03 -3.50323216e+03 6 4.69838707e+03 -3.71753589e+03 1.38461354e+03 | 4.69838707e+03 -3.71753589e+03 1.38461354e+03 7 -6.92031664e+03 1.16548940e+04 1.25484063e+04 | -6.92031664e+03 1.16548940e+04 1.25484063e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 493059.9864128043 2^p V(r_1,...,r_N) = 493059.98641276266 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.04868053e+04 -7.10661406e+04 -4.34173752e+04 | -4.04868053e+04 -7.10661406e+04 -4.34173752e+04 1 -8.77418018e+04 6.16770915e+04 -1.39759476e+05 | -8.77418018e+04 6.16770915e+04 -1.39759476e+05 2 6.19975974e+03 -4.53482896e+04 4.06799317e+04 | 6.19975974e+03 -4.53482896e+04 4.06799317e+04 3 1.22028847e+05 5.47373387e+04 1.42496919e+05 | 1.22028847e+05 5.47373387e+04 1.42496919e+05 4 -4.04868053e+04 -7.10661406e+04 -4.34173752e+04 | -4.04868053e+04 -7.10661406e+04 -4.34173752e+04 5 -8.77418018e+04 6.16770915e+04 -1.39759476e+05 | -8.77418018e+04 6.16770915e+04 -1.39759476e+05 6 6.19975974e+03 -4.53482896e+04 4.06799317e+04 | 6.19975974e+03 -4.53482896e+04 4.06799317e+04 7 1.22028847e+05 5.47373387e+04 1.42496919e+05 | 1.22028847e+05 5.47373387e+04 1.42496919e+05 8 -4.04868053e+04 -7.10661406e+04 -4.34173752e+04 | -4.04868053e+04 -7.10661406e+04 -4.34173752e+04 9 -8.77418018e+04 6.16770915e+04 -1.39759476e+05 | -8.77418018e+04 6.16770915e+04 -1.39759476e+05 10 6.19975974e+03 -4.53482896e+04 4.06799317e+04 | 6.19975974e+03 -4.53482896e+04 4.06799317e+04 11 1.22028847e+05 5.47373387e+04 1.42496919e+05 | 1.22028847e+05 5.47373387e+04 1.42496919e+05 12 -4.04868053e+04 -7.10661406e+04 -4.34173752e+04 | -4.04868053e+04 -7.10661406e+04 -4.34173752e+04 13 -8.77418018e+04 6.16770915e+04 -1.39759476e+05 | -8.77418018e+04 6.16770915e+04 -1.39759476e+05 14 6.19975974e+03 -4.53482896e+04 4.06799317e+04 | 6.19975974e+03 -4.53482896e+04 4.06799317e+04 15 1.22028847e+05 5.47373387e+04 1.42496919e+05 | 1.22028847e+05 5.47373387e+04 1.42496919e+05 16 -4.04868053e+04 -7.10661406e+04 -4.34173752e+04 | -4.04868053e+04 -7.10661406e+04 -4.34173752e+04 17 -8.77418018e+04 6.16770915e+04 -1.39759476e+05 | -8.77418018e+04 6.16770915e+04 -1.39759476e+05 18 6.19975974e+03 -4.53482896e+04 4.06799317e+04 | 6.19975974e+03 -4.53482896e+04 4.06799317e+04 19 1.22028847e+05 5.47373387e+04 1.42496919e+05 | 1.22028847e+05 5.47373387e+04 1.42496919e+05 20 -4.04868053e+04 -7.10661406e+04 -4.34173752e+04 | -4.04868053e+04 -7.10661406e+04 -4.34173752e+04 21 -8.77418018e+04 6.16770915e+04 -1.39759476e+05 | -8.77418018e+04 6.16770915e+04 -1.39759476e+05 22 6.19975974e+03 -4.53482896e+04 4.06799317e+04 | 6.19975974e+03 -4.53482896e+04 4.06799317e+04 23 1.22028847e+05 5.47373387e+04 1.42496919e+05 | 1.22028847e+05 5.47373387e+04 1.42496919e+05 24 -4.04868053e+04 -7.10661406e+04 -4.34173752e+04 | -4.04868053e+04 -7.10661406e+04 -4.34173752e+04 25 -8.77418018e+04 6.16770915e+04 -1.39759476e+05 | -8.77418018e+04 6.16770915e+04 -1.39759476e+05 26 6.19975974e+03 -4.53482896e+04 4.06799317e+04 | 6.19975974e+03 -4.53482896e+04 4.06799317e+04 27 1.22028847e+05 5.47373387e+04 1.42496919e+05 | 1.22028847e+05 5.47373387e+04 1.42496919e+05 28 -4.04868053e+04 -7.10661406e+04 -4.34173752e+04 | -4.04868053e+04 -7.10661406e+04 -4.34173752e+04 29 -8.77418018e+04 6.16770915e+04 -1.39759476e+05 | -8.77418018e+04 6.16770915e+04 -1.39759476e+05 30 6.19975974e+03 -4.53482896e+04 4.06799317e+04 | 6.19975974e+03 -4.53482896e+04 4.06799317e+04 31 1.22028847e+05 5.47373387e+04 1.42496919e+05 | 1.22028847e+05 5.47373387e+04 1.42496919e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 109717.97952254405 2^p V(r_1,...,r_N) = 109717.97952254488 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.16667729e+04 -1.46892857e+04 -3.35774129e+04 | 1.16667729e+04 -1.46892857e+04 -3.35774129e+04 1 -7.25523948e+03 1.28425438e+04 -2.55746498e+04 | -7.25523948e+03 1.28425438e+04 -2.55746498e+04 2 -5.34821721e+04 -5.21673780e+04 2.86350641e+04 | -5.34821721e+04 -5.21673780e+04 2.86350641e+04 3 4.90706386e+04 5.40141200e+04 3.05169986e+04 | 4.90706386e+04 5.40141200e+04 3.05169986e+04 4 1.16667729e+04 -1.46892857e+04 -3.35774129e+04 | 1.16667729e+04 -1.46892857e+04 -3.35774129e+04 5 -7.25523948e+03 1.28425438e+04 -2.55746498e+04 | -7.25523948e+03 1.28425438e+04 -2.55746498e+04 6 -5.34821721e+04 -5.21673780e+04 2.86350641e+04 | -5.34821721e+04 -5.21673780e+04 2.86350641e+04 7 4.90706386e+04 5.40141200e+04 3.05169986e+04 | 4.90706386e+04 5.40141200e+04 3.05169986e+04 8 1.16667729e+04 -1.46892857e+04 -3.35774129e+04 | 1.16667729e+04 -1.46892857e+04 -3.35774129e+04 9 -7.25523948e+03 1.28425438e+04 -2.55746498e+04 | -7.25523948e+03 1.28425438e+04 -2.55746498e+04 10 -5.34821721e+04 -5.21673780e+04 2.86350641e+04 | -5.34821721e+04 -5.21673780e+04 2.86350641e+04 11 4.90706386e+04 5.40141200e+04 3.05169986e+04 | 4.90706386e+04 5.40141200e+04 3.05169986e+04 12 1.16667729e+04 -1.46892857e+04 -3.35774129e+04 | 1.16667729e+04 -1.46892857e+04 -3.35774129e+04 13 -7.25523948e+03 1.28425438e+04 -2.55746498e+04 | -7.25523948e+03 1.28425438e+04 -2.55746498e+04 14 -5.34821721e+04 -5.21673780e+04 2.86350641e+04 | -5.34821721e+04 -5.21673780e+04 2.86350641e+04 15 4.90706386e+04 5.40141200e+04 3.05169986e+04 | 4.90706386e+04 5.40141200e+04 3.05169986e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 168506.02336816446 2^p V(r_1,...,r_N) = 168506.02336816528 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.27230165e+04 -2.51289118e+04 -7.00470935e+04 | -6.27230165e+04 -2.51289118e+04 -7.00470935e+04 1 -7.26603617e+04 2.74598067e+03 -8.46887497e+04 | -7.26603617e+04 2.74598067e+03 -8.46887497e+04 2 6.44034235e+04 -1.05182340e+04 7.35700065e+04 | 6.44034235e+04 -1.05182340e+04 7.35700065e+04 3 7.09799547e+04 3.29011651e+04 8.11658367e+04 | 7.09799547e+04 3.29011651e+04 8.11658367e+04 4 -6.27230165e+04 -2.51289118e+04 -7.00470935e+04 | -6.27230165e+04 -2.51289118e+04 -7.00470935e+04 5 -7.26603617e+04 2.74598067e+03 -8.46887497e+04 | -7.26603617e+04 2.74598067e+03 -8.46887497e+04 6 6.44034235e+04 -1.05182340e+04 7.35700065e+04 | 6.44034235e+04 -1.05182340e+04 7.35700065e+04 7 7.09799547e+04 3.29011651e+04 8.11658367e+04 | 7.09799547e+04 3.29011651e+04 8.11658367e+04 8 -6.27230165e+04 -2.51289118e+04 -7.00470935e+04 | -6.27230165e+04 -2.51289118e+04 -7.00470935e+04 9 -7.26603617e+04 2.74598067e+03 -8.46887497e+04 | -7.26603617e+04 2.74598067e+03 -8.46887497e+04 10 6.44034235e+04 -1.05182340e+04 7.35700065e+04 | 6.44034235e+04 -1.05182340e+04 7.35700065e+04 11 7.09799547e+04 3.29011651e+04 8.11658367e+04 | 7.09799547e+04 3.29011651e+04 8.11658367e+04 12 -6.27230165e+04 -2.51289118e+04 -7.00470935e+04 | -6.27230165e+04 -2.51289118e+04 -7.00470935e+04 13 -7.26603617e+04 2.74598067e+03 -8.46887497e+04 | -7.26603617e+04 2.74598067e+03 -8.46887497e+04 14 6.44034235e+04 -1.05182340e+04 7.35700065e+04 | 6.44034235e+04 -1.05182340e+04 7.35700065e+04 15 7.09799547e+04 3.29011651e+04 8.11658367e+04 | 7.09799547e+04 3.29011651e+04 8.11658367e+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)) = 57566.992407110294 2^p V(r_1,...,r_N) = 57566.99240711031 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.00822017e+04 -3.20021372e+04 -5.59592922e+04 | -1.00822017e+04 -3.20021372e+04 -5.59592922e+04 1 -1.48054094e+04 2.56744200e+04 -3.11965700e+04 | -1.48054094e+04 2.56744200e+04 -3.11965700e+04 2 -1.04471170e+04 -4.87081059e+04 3.25948393e+04 | -1.04471170e+04 -4.87081059e+04 3.25948393e+04 3 3.53347282e+04 5.50358232e+04 5.45610229e+04 | 3.53347282e+04 5.50358232e+04 5.45610229e+04 4 -1.00822017e+04 -3.20021372e+04 -5.59592922e+04 | -1.00822017e+04 -3.20021372e+04 -5.59592922e+04 5 -1.48054094e+04 2.56744200e+04 -3.11965700e+04 | -1.48054094e+04 2.56744200e+04 -3.11965700e+04 6 -1.04471170e+04 -4.87081059e+04 3.25948393e+04 | -1.04471170e+04 -4.87081059e+04 3.25948393e+04 7 3.53347282e+04 5.50358232e+04 5.45610229e+04 | 3.53347282e+04 5.50358232e+04 5.45610229e+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)) = 295732.18310004746 2^p V(r_1,...,r_N) = 295732.18310004723 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.43731774e+04 1.92831038e+04 -3.61913024e+04 | -6.43731774e+04 1.92831038e+04 -3.61913024e+04 1 3.81955790e+04 -2.56743633e+03 -2.02638835e+04 | 3.81955790e+04 -2.56743633e+03 -2.02638835e+04 2 2.68332367e+05 2.50102539e+05 3.57285424e+04 | 2.68332367e+05 2.50102539e+05 3.57285424e+04 3 -2.42154768e+05 -2.66818207e+05 2.07266434e+04 | -2.42154768e+05 -2.66818207e+05 2.07266434e+04 4 -6.43731774e+04 1.92831038e+04 -3.61913024e+04 | -6.43731774e+04 1.92831038e+04 -3.61913024e+04 5 3.81955790e+04 -2.56743633e+03 -2.02638835e+04 | 3.81955790e+04 -2.56743633e+03 -2.02638835e+04 6 2.68332367e+05 2.50102539e+05 3.57285424e+04 | 2.68332367e+05 2.50102539e+05 3.57285424e+04 7 -2.42154768e+05 -2.66818207e+05 2.07266434e+04 | -2.42154768e+05 -2.66818207e+05 2.07266434e+04 8 -6.43731774e+04 1.92831038e+04 -3.61913024e+04 | -6.43731774e+04 1.92831038e+04 -3.61913024e+04 9 3.81955790e+04 -2.56743633e+03 -2.02638835e+04 | 3.81955790e+04 -2.56743633e+03 -2.02638835e+04 10 2.68332367e+05 2.50102539e+05 3.57285424e+04 | 2.68332367e+05 2.50102539e+05 3.57285424e+04 11 -2.42154768e+05 -2.66818207e+05 2.07266434e+04 | -2.42154768e+05 -2.66818207e+05 2.07266434e+04 12 -6.43731774e+04 1.92831038e+04 -3.61913024e+04 | -6.43731774e+04 1.92831038e+04 -3.61913024e+04 13 3.81955790e+04 -2.56743633e+03 -2.02638835e+04 | 3.81955790e+04 -2.56743633e+03 -2.02638835e+04 14 2.68332367e+05 2.50102539e+05 3.57285424e+04 | 2.68332367e+05 2.50102539e+05 3.57285424e+04 15 -2.42154768e+05 -2.66818207e+05 2.07266434e+04 | -2.42154768e+05 -2.66818207e+05 2.07266434e+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)) = 134518.6960524561 2^p V(r_1,...,r_N) = 134518.69605245622 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.95663586e+05 1.70709142e+05 -3.87862690e+04 | -1.95663586e+05 1.70709142e+05 -3.87862690e+04 1 2.17485823e+05 -1.34818595e+05 -7.64274863e+04 | 2.17485823e+05 -1.34818595e+05 -7.64274863e+04 2 6.57468827e+04 -3.28258813e+04 3.39925335e+04 | 6.57468827e+04 -3.28258813e+04 3.39925335e+04 3 -8.75691202e+04 -3.06466582e+03 8.12212217e+04 | -8.75691202e+04 -3.06466582e+03 8.12212217e+04 4 -1.95663586e+05 1.70709142e+05 -3.87862690e+04 | -1.95663586e+05 1.70709142e+05 -3.87862690e+04 5 2.17485823e+05 -1.34818595e+05 -7.64274863e+04 | 2.17485823e+05 -1.34818595e+05 -7.64274863e+04 6 6.57468827e+04 -3.28258813e+04 3.39925335e+04 | 6.57468827e+04 -3.28258813e+04 3.39925335e+04 7 -8.75691202e+04 -3.06466582e+03 8.12212217e+04 | -8.75691202e+04 -3.06466582e+03 8.12212217e+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)) = 33773.687069914835 2^p V(r_1,...,r_N) = 33773.6870699148 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.64117143e+04 -2.78259973e+04 -4.72351797e+04 | -3.64117143e+04 -2.78259973e+04 -4.72351797e+04 1 1.06990673e+04 1.03992072e+04 1.92127672e+03 | 1.06990673e+04 1.03992072e+04 1.92127672e+03 2 3.84249064e+04 -1.24831442e+04 2.69148938e+04 | 3.84249064e+04 -1.24831442e+04 2.69148938e+04 3 -1.27122594e+04 2.99099343e+04 1.83990092e+04 | -1.27122594e+04 2.99099343e+04 1.83990092e+04 4 -3.64117143e+04 -2.78259973e+04 -4.72351797e+04 | -3.64117143e+04 -2.78259973e+04 -4.72351797e+04 5 1.06990673e+04 1.03992072e+04 1.92127672e+03 | 1.06990673e+04 1.03992072e+04 1.92127672e+03 6 3.84249064e+04 -1.24831442e+04 2.69148938e+04 | 3.84249064e+04 -1.24831442e+04 2.69148938e+04 7 -1.27122594e+04 2.99099343e+04 1.83990092e+04 | -1.27122594e+04 2.99099343e+04 1.83990092e+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)) = 736132.863171016 2^p V(r_1,...,r_N) = 736132.8631710036 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.23873031e+05 -1.63407769e+05 2.94219345e+04 | -1.23873031e+05 -1.63407769e+05 2.94219345e+04 1 1.67584586e+05 1.26805467e+05 -3.85996098e+03 | 1.67584586e+05 1.26805467e+05 -3.85996098e+03 2 1.99975534e+04 -3.13437396e+04 -7.79206620e+04 | 1.99975534e+04 -3.13437396e+04 -7.79206620e+04 3 -6.37091081e+04 6.79460415e+04 5.23586885e+04 | -6.37091081e+04 6.79460415e+04 5.23586885e+04 4 -1.23873031e+05 -1.63407769e+05 2.94219345e+04 | -1.23873031e+05 -1.63407769e+05 2.94219345e+04 5 1.67584586e+05 1.26805467e+05 -3.85996098e+03 | 1.67584586e+05 1.26805467e+05 -3.85996098e+03 6 1.99975534e+04 -3.13437396e+04 -7.79206620e+04 | 1.99975534e+04 -3.13437396e+04 -7.79206620e+04 7 -6.37091081e+04 6.79460415e+04 5.23586885e+04 | -6.37091081e+04 6.79460415e+04 5.23586885e+04 8 -1.23873031e+05 -1.63407769e+05 2.94219345e+04 | -1.23873031e+05 -1.63407769e+05 2.94219345e+04 9 1.67584586e+05 1.26805467e+05 -3.85996098e+03 | 1.67584586e+05 1.26805467e+05 -3.85996098e+03 10 1.99975534e+04 -3.13437396e+04 -7.79206620e+04 | 1.99975534e+04 -3.13437396e+04 -7.79206620e+04 11 -6.37091081e+04 6.79460415e+04 5.23586885e+04 | -6.37091081e+04 6.79460415e+04 5.23586885e+04 12 -1.23873031e+05 -1.63407769e+05 2.94219345e+04 | -1.23873031e+05 -1.63407769e+05 2.94219345e+04 13 1.67584586e+05 1.26805467e+05 -3.85996098e+03 | 1.67584586e+05 1.26805467e+05 -3.85996098e+03 14 1.99975534e+04 -3.13437396e+04 -7.79206620e+04 | 1.99975534e+04 -3.13437396e+04 -7.79206620e+04 15 -6.37091081e+04 6.79460415e+04 5.23586885e+04 | -6.37091081e+04 6.79460415e+04 5.23586885e+04 16 -1.23873031e+05 -1.63407769e+05 2.94219345e+04 | -1.23873031e+05 -1.63407769e+05 2.94219345e+04 17 1.67584586e+05 1.26805467e+05 -3.85996098e+03 | 1.67584586e+05 1.26805467e+05 -3.85996098e+03 18 1.99975534e+04 -3.13437396e+04 -7.79206620e+04 | 1.99975534e+04 -3.13437396e+04 -7.79206620e+04 19 -6.37091081e+04 6.79460415e+04 5.23586885e+04 | -6.37091081e+04 6.79460415e+04 5.23586885e+04 20 -1.23873031e+05 -1.63407769e+05 2.94219345e+04 | -1.23873031e+05 -1.63407769e+05 2.94219345e+04 21 1.67584586e+05 1.26805467e+05 -3.85996098e+03 | 1.67584586e+05 1.26805467e+05 -3.85996098e+03 22 1.99975534e+04 -3.13437396e+04 -7.79206620e+04 | 1.99975534e+04 -3.13437396e+04 -7.79206620e+04 23 -6.37091081e+04 6.79460415e+04 5.23586885e+04 | -6.37091081e+04 6.79460415e+04 5.23586885e+04 24 -1.23873031e+05 -1.63407769e+05 2.94219345e+04 | -1.23873031e+05 -1.63407769e+05 2.94219345e+04 25 1.67584586e+05 1.26805467e+05 -3.85996098e+03 | 1.67584586e+05 1.26805467e+05 -3.85996098e+03 26 1.99975534e+04 -3.13437396e+04 -7.79206620e+04 | 1.99975534e+04 -3.13437396e+04 -7.79206620e+04 27 -6.37091081e+04 6.79460415e+04 5.23586885e+04 | -6.37091081e+04 6.79460415e+04 5.23586885e+04 28 -1.23873031e+05 -1.63407769e+05 2.94219345e+04 | -1.23873031e+05 -1.63407769e+05 2.94219345e+04 29 1.67584586e+05 1.26805467e+05 -3.85996098e+03 | 1.67584586e+05 1.26805467e+05 -3.85996098e+03 30 1.99975534e+04 -3.13437396e+04 -7.79206620e+04 | 1.99975534e+04 -3.13437396e+04 -7.79206620e+04 31 -6.37091081e+04 6.79460415e+04 5.23586885e+04 | -6.37091081e+04 6.79460415e+04 5.23586885e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 153151.78964841928 2^p V(r_1,...,r_N) = 153151.7896484192 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.72816635e+04 6.11038868e+04 -4.46824379e+04 | -2.72816635e+04 6.11038868e+04 -4.46824379e+04 1 1.08772478e+04 -4.00742534e+04 -3.64495638e+04 | 1.08772478e+04 -4.00742534e+04 -3.64495638e+04 2 9.66330497e+03 -8.53101851e+03 2.63121900e+04 | 9.66330497e+03 -8.53101851e+03 2.63121900e+04 3 6.74111066e+03 -1.24986149e+04 5.48198117e+04 | 6.74111066e+03 -1.24986149e+04 5.48198117e+04 4 -2.72816635e+04 6.11038868e+04 -4.46824379e+04 | -2.72816635e+04 6.11038868e+04 -4.46824379e+04 5 1.08772478e+04 -4.00742534e+04 -3.64495638e+04 | 1.08772478e+04 -4.00742534e+04 -3.64495638e+04 6 9.66330497e+03 -8.53101851e+03 2.63121900e+04 | 9.66330497e+03 -8.53101851e+03 2.63121900e+04 7 6.74111066e+03 -1.24986149e+04 5.48198117e+04 | 6.74111066e+03 -1.24986149e+04 5.48198117e+04 8 -2.72816635e+04 6.11038868e+04 -4.46824379e+04 | -2.72816635e+04 6.11038868e+04 -4.46824379e+04 9 1.08772478e+04 -4.00742534e+04 -3.64495638e+04 | 1.08772478e+04 -4.00742534e+04 -3.64495638e+04 10 9.66330497e+03 -8.53101851e+03 2.63121900e+04 | 9.66330497e+03 -8.53101851e+03 2.63121900e+04 11 6.74111066e+03 -1.24986149e+04 5.48198117e+04 | 6.74111066e+03 -1.24986149e+04 5.48198117e+04 12 -2.72816635e+04 6.11038868e+04 -4.46824379e+04 | -2.72816635e+04 6.11038868e+04 -4.46824379e+04 13 1.08772478e+04 -4.00742534e+04 -3.64495638e+04 | 1.08772478e+04 -4.00742534e+04 -3.64495638e+04 14 9.66330497e+03 -8.53101851e+03 2.63121900e+04 | 9.66330497e+03 -8.53101851e+03 2.63121900e+04 15 6.74111066e+03 -1.24986149e+04 5.48198117e+04 | 6.74111066e+03 -1.24986149e+04 5.48198117e+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)) = 502534.8485085082 2^p V(r_1,...,r_N) = 502534.84850850864 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.23366393e+05 -4.22034590e+05 -9.43158262e+04 | -4.23366393e+05 -4.22034590e+05 -9.43158262e+04 1 4.25479130e+05 4.60067923e+05 2.11356937e+04 | 4.25479130e+05 4.60067923e+05 2.11356937e+04 2 5.33587516e+04 -8.48532947e+04 2.25523712e+04 | 5.33587516e+04 -8.48532947e+04 2.25523712e+04 3 -5.54714890e+04 4.68199623e+04 5.06277613e+04 | -5.54714890e+04 4.68199623e+04 5.06277613e+04 4 -4.23366393e+05 -4.22034590e+05 -9.43158262e+04 | -4.23366393e+05 -4.22034590e+05 -9.43158262e+04 5 4.25479130e+05 4.60067923e+05 2.11356937e+04 | 4.25479130e+05 4.60067923e+05 2.11356937e+04 6 5.33587516e+04 -8.48532947e+04 2.25523712e+04 | 5.33587516e+04 -8.48532947e+04 2.25523712e+04 7 -5.54714890e+04 4.68199623e+04 5.06277613e+04 | -5.54714890e+04 4.68199623e+04 5.06277613e+04 8 -4.23366393e+05 -4.22034590e+05 -9.43158262e+04 | -4.23366393e+05 -4.22034590e+05 -9.43158262e+04 9 4.25479130e+05 4.60067923e+05 2.11356937e+04 | 4.25479130e+05 4.60067923e+05 2.11356937e+04 10 5.33587516e+04 -8.48532947e+04 2.25523712e+04 | 5.33587516e+04 -8.48532947e+04 2.25523712e+04 11 -5.54714890e+04 4.68199623e+04 5.06277613e+04 | -5.54714890e+04 4.68199623e+04 5.06277613e+04 12 -4.23366393e+05 -4.22034590e+05 -9.43158262e+04 | -4.23366393e+05 -4.22034590e+05 -9.43158262e+04 13 4.25479130e+05 4.60067923e+05 2.11356937e+04 | 4.25479130e+05 4.60067923e+05 2.11356937e+04 14 5.33587516e+04 -8.48532947e+04 2.25523712e+04 | 5.33587516e+04 -8.48532947e+04 2.25523712e+04 15 -5.54714890e+04 4.68199623e+04 5.06277613e+04 | -5.54714890e+04 4.68199623e+04 5.06277613e+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)) = 140154.13553626314 2^p V(r_1,...,r_N) = 140154.13553626303 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.27980513e+04 -1.07165099e+05 -1.26561471e+05 | -4.27980513e+04 -1.07165099e+05 -1.26561471e+05 1 7.22888113e+04 7.35821110e+04 -1.13868802e+05 | 7.22888113e+04 7.35821110e+04 -1.13868802e+05 2 4.80935965e+04 -7.49701880e+04 9.31144756e+04 | 4.80935965e+04 -7.49701880e+04 9.31144756e+04 3 -7.75843565e+04 1.08553176e+05 1.47315798e+05 | -7.75843565e+04 1.08553176e+05 1.47315798e+05 4 -4.27980513e+04 -1.07165099e+05 -1.26561471e+05 | -4.27980513e+04 -1.07165099e+05 -1.26561471e+05 5 7.22888113e+04 7.35821110e+04 -1.13868802e+05 | 7.22888113e+04 7.35821110e+04 -1.13868802e+05 6 4.80935965e+04 -7.49701880e+04 9.31144756e+04 | 4.80935965e+04 -7.49701880e+04 9.31144756e+04 7 -7.75843565e+04 1.08553176e+05 1.47315798e+05 | -7.75843565e+04 1.08553176e+05 1.47315798e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 402669.50292531674 2^p V(r_1,...,r_N) = 402669.5029253169 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.49219604e+04 1.03228226e+05 -7.46977251e+04 | -7.49219604e+04 1.03228226e+05 -7.46977251e+04 1 1.96507756e+05 -9.26108931e+04 -1.95712548e+05 | 1.96507756e+05 -9.26108931e+04 -1.95712548e+05 2 1.10110386e+05 9.84752752e+04 3.17964530e+04 | 1.10110386e+05 9.84752752e+04 3.17964530e+04 3 -2.31696182e+05 -1.09092609e+05 2.38613820e+05 | -2.31696182e+05 -1.09092609e+05 2.38613820e+05 4 -7.49219604e+04 1.03228226e+05 -7.46977251e+04 | -7.49219604e+04 1.03228226e+05 -7.46977251e+04 5 1.96507756e+05 -9.26108931e+04 -1.95712548e+05 | 1.96507756e+05 -9.26108931e+04 -1.95712548e+05 6 1.10110386e+05 9.84752752e+04 3.17964530e+04 | 1.10110386e+05 9.84752752e+04 3.17964530e+04 7 -2.31696182e+05 -1.09092609e+05 2.38613820e+05 | -2.31696182e+05 -1.09092609e+05 2.38613820e+05 8 -7.49219604e+04 1.03228226e+05 -7.46977251e+04 | -7.49219604e+04 1.03228226e+05 -7.46977251e+04 9 1.96507756e+05 -9.26108931e+04 -1.95712548e+05 | 1.96507756e+05 -9.26108931e+04 -1.95712548e+05 10 1.10110386e+05 9.84752752e+04 3.17964530e+04 | 1.10110386e+05 9.84752752e+04 3.17964530e+04 11 -2.31696182e+05 -1.09092609e+05 2.38613820e+05 | -2.31696182e+05 -1.09092609e+05 2.38613820e+05 12 -7.49219604e+04 1.03228226e+05 -7.46977251e+04 | -7.49219604e+04 1.03228226e+05 -7.46977251e+04 13 1.96507756e+05 -9.26108931e+04 -1.95712548e+05 | 1.96507756e+05 -9.26108931e+04 -1.95712548e+05 14 1.10110386e+05 9.84752752e+04 3.17964530e+04 | 1.10110386e+05 9.84752752e+04 3.17964530e+04 15 -2.31696182e+05 -1.09092609e+05 2.38613820e+05 | -2.31696182e+05 -1.09092609e+05 2.38613820e+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)) = 114045.60974116644 2^p V(r_1,...,r_N) = 114045.60974116648 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.30297552e+04 -4.49659805e+04 -5.38855772e+04 | -8.30297552e+04 -4.49659805e+04 -5.38855772e+04 1 1.16937665e+05 5.92011276e+04 -1.22186296e+05 | 1.16937665e+05 5.92011276e+04 -1.22186296e+05 2 5.33572214e+04 -3.00909235e+04 6.96235141e+04 | 5.33572214e+04 -3.00909235e+04 6.96235141e+04 3 -8.72651308e+04 1.58557763e+04 1.06448359e+05 | -8.72651308e+04 1.58557763e+04 1.06448359e+05 4 -8.30297552e+04 -4.49659805e+04 -5.38855772e+04 | -8.30297552e+04 -4.49659805e+04 -5.38855772e+04 5 1.16937665e+05 5.92011276e+04 -1.22186296e+05 | 1.16937665e+05 5.92011276e+04 -1.22186296e+05 6 5.33572214e+04 -3.00909235e+04 6.96235141e+04 | 5.33572214e+04 -3.00909235e+04 6.96235141e+04 7 -8.72651308e+04 1.58557763e+04 1.06448359e+05 | -8.72651308e+04 1.58557763e+04 1.06448359e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 62693.41231779823 2^p V(r_1,...,r_N) = 62693.41231779815 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.25128854e+04 -2.87080559e+04 -2.15021155e+04 | -3.25128854e+04 -2.87080559e+04 -2.15021155e+04 1 4.18429852e+04 3.46401056e+04 -4.03158904e+04 | 4.18429852e+04 3.46401056e+04 -4.03158904e+04 2 5.18064471e+04 -4.68354539e+04 2.82478082e+04 | 5.18064471e+04 -4.68354539e+04 2.82478082e+04 3 -6.11365469e+04 4.09034043e+04 3.35701978e+04 | -6.11365469e+04 4.09034043e+04 3.35701978e+04 4 -3.25128854e+04 -2.87080559e+04 -2.15021155e+04 | -3.25128854e+04 -2.87080559e+04 -2.15021155e+04 5 4.18429852e+04 3.46401056e+04 -4.03158904e+04 | 4.18429852e+04 3.46401056e+04 -4.03158904e+04 6 5.18064471e+04 -4.68354539e+04 2.82478082e+04 | 5.18064471e+04 -4.68354539e+04 2.82478082e+04 7 -6.11365469e+04 4.09034043e+04 3.35701978e+04 | -6.11365469e+04 4.09034043e+04 3.35701978e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 23.8627582794572 2^p V(r_1,...,r_N) = 23.86275827945732 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.56829465e+00 -7.93103488e-01 5.39605235e+00 | 3.56829465e+00 -7.93103488e-01 5.39605235e+00 1 2.10913790e+01 1.45348467e+01 -3.08947415e+01 | 2.10913790e+01 1.45348467e+01 -3.08947415e+01 2 -5.14701963e+00 -1.65953630e+00 -5.40081386e+00 | -5.14701963e+00 -1.65953630e+00 -5.40081386e+00 3 -1.95126540e+01 -1.20822069e+01 3.08995030e+01 | -1.95126540e+01 -1.20822069e+01 3.08995030e+01 4 3.56829465e+00 -7.93103488e-01 5.39605235e+00 | 3.56829465e+00 -7.93103488e-01 5.39605235e+00 5 2.10913790e+01 1.45348467e+01 -3.08947415e+01 | 2.10913790e+01 1.45348467e+01 -3.08947415e+01 6 -5.14701963e+00 -1.65953630e+00 -5.40081386e+00 | -5.14701963e+00 -1.65953630e+00 -5.40081386e+00 7 -1.95126540e+01 -1.20822069e+01 3.08995030e+01 | -1.95126540e+01 -1.20822069e+01 3.08995030e+01 8 3.56829465e+00 -7.93103488e-01 5.39605235e+00 | 3.56829465e+00 -7.93103488e-01 5.39605235e+00 9 2.10913790e+01 1.45348467e+01 -3.08947415e+01 | 2.10913790e+01 1.45348467e+01 -3.08947415e+01 10 -5.14701963e+00 -1.65953630e+00 -5.40081386e+00 | -5.14701963e+00 -1.65953630e+00 -5.40081386e+00 11 -1.95126540e+01 -1.20822069e+01 3.08995030e+01 | -1.95126540e+01 -1.20822069e+01 3.08995030e+01 12 3.56829465e+00 -7.93103488e-01 5.39605235e+00 | 3.56829465e+00 -7.93103488e-01 5.39605235e+00 13 2.10913790e+01 1.45348467e+01 -3.08947415e+01 | 2.10913790e+01 1.45348467e+01 -3.08947415e+01 14 -5.14701963e+00 -1.65953630e+00 -5.40081386e+00 | -5.14701963e+00 -1.65953630e+00 -5.40081386e+00 15 -1.95126540e+01 -1.20822069e+01 3.08995030e+01 | -1.95126540e+01 -1.20822069e+01 3.08995030e+01 16 3.56829465e+00 -7.93103488e-01 5.39605235e+00 | 3.56829465e+00 -7.93103488e-01 5.39605235e+00 17 2.10913790e+01 1.45348467e+01 -3.08947415e+01 | 2.10913790e+01 1.45348467e+01 -3.08947415e+01 18 -5.14701963e+00 -1.65953630e+00 -5.40081386e+00 | -5.14701963e+00 -1.65953630e+00 -5.40081386e+00 19 -1.95126540e+01 -1.20822069e+01 3.08995030e+01 | -1.95126540e+01 -1.20822069e+01 3.08995030e+01 20 3.56829465e+00 -7.93103488e-01 5.39605235e+00 | 3.56829465e+00 -7.93103488e-01 5.39605235e+00 21 2.10913790e+01 1.45348467e+01 -3.08947415e+01 | 2.10913790e+01 1.45348467e+01 -3.08947415e+01 22 -5.14701963e+00 -1.65953630e+00 -5.40081386e+00 | -5.14701963e+00 -1.65953630e+00 -5.40081386e+00 23 -1.95126540e+01 -1.20822069e+01 3.08995030e+01 | -1.95126540e+01 -1.20822069e+01 3.08995030e+01 24 3.56829465e+00 -7.93103488e-01 5.39605235e+00 | 3.56829465e+00 -7.93103488e-01 5.39605235e+00 25 2.10913790e+01 1.45348467e+01 -3.08947415e+01 | 2.10913790e+01 1.45348467e+01 -3.08947415e+01 26 -5.14701963e+00 -1.65953630e+00 -5.40081386e+00 | -5.14701963e+00 -1.65953630e+00 -5.40081386e+00 27 -1.95126540e+01 -1.20822069e+01 3.08995030e+01 | -1.95126540e+01 -1.20822069e+01 3.08995030e+01 28 3.56829465e+00 -7.93103488e-01 5.39605235e+00 | 3.56829465e+00 -7.93103488e-01 5.39605235e+00 29 2.10913790e+01 1.45348467e+01 -3.08947415e+01 | 2.10913790e+01 1.45348467e+01 -3.08947415e+01 30 -5.14701963e+00 -1.65953630e+00 -5.40081386e+00 | -5.14701963e+00 -1.65953630e+00 -5.40081386e+00 31 -1.95126540e+01 -1.20822069e+01 3.08995030e+01 | -1.95126540e+01 -1.20822069e+01 3.08995030e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 23.655924501786668 2^p V(r_1,...,r_N) = 23.655924501786732 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.50044153e+01 -2.70805752e-01 -4.88524339e+01 | -1.50044153e+01 -2.70805752e-01 -4.88524339e+01 1 1.41885014e+01 2.19666627e+01 -1.74168299e+01 | 1.41885014e+01 2.19666627e+01 -1.74168299e+01 2 9.49913312e+00 -1.32596262e+00 3.10210521e+01 | 9.49913312e+00 -1.32596262e+00 3.10210521e+01 3 -8.68321928e+00 -2.03698944e+01 3.52482118e+01 | -8.68321928e+00 -2.03698944e+01 3.52482118e+01 4 -1.50044153e+01 -2.70805752e-01 -4.88524339e+01 | -1.50044153e+01 -2.70805752e-01 -4.88524339e+01 5 1.41885014e+01 2.19666627e+01 -1.74168299e+01 | 1.41885014e+01 2.19666627e+01 -1.74168299e+01 6 9.49913312e+00 -1.32596262e+00 3.10210521e+01 | 9.49913312e+00 -1.32596262e+00 3.10210521e+01 7 -8.68321928e+00 -2.03698944e+01 3.52482118e+01 | -8.68321928e+00 -2.03698944e+01 3.52482118e+01 8 -1.50044153e+01 -2.70805752e-01 -4.88524339e+01 | -1.50044153e+01 -2.70805752e-01 -4.88524339e+01 9 1.41885014e+01 2.19666627e+01 -1.74168299e+01 | 1.41885014e+01 2.19666627e+01 -1.74168299e+01 10 9.49913312e+00 -1.32596262e+00 3.10210521e+01 | 9.49913312e+00 -1.32596262e+00 3.10210521e+01 11 -8.68321928e+00 -2.03698944e+01 3.52482118e+01 | -8.68321928e+00 -2.03698944e+01 3.52482118e+01 12 -1.50044153e+01 -2.70805752e-01 -4.88524339e+01 | -1.50044153e+01 -2.70805752e-01 -4.88524339e+01 13 1.41885014e+01 2.19666627e+01 -1.74168299e+01 | 1.41885014e+01 2.19666627e+01 -1.74168299e+01 14 9.49913312e+00 -1.32596262e+00 3.10210521e+01 | 9.49913312e+00 -1.32596262e+00 3.10210521e+01 15 -8.68321928e+00 -2.03698944e+01 3.52482118e+01 | -8.68321928e+00 -2.03698944e+01 3.52482118e+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)) = 4000.2411452380866 2^p V(r_1,...,r_N) = 4000.241145238095 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.87754777e+03 -3.18451962e+02 -4.23717360e+03 | -9.87754777e+03 -3.18451962e+02 -4.23717360e+03 1 4.67266781e+03 -4.46695543e+03 -1.37212861e+04 | 4.67266781e+03 -4.46695543e+03 -1.37212861e+04 2 6.01955426e+03 5.03963876e+03 1.68050853e+04 | 6.01955426e+03 5.03963876e+03 1.68050853e+04 3 -8.14674298e+02 -2.54231373e+02 1.15337441e+03 | -8.14674298e+02 -2.54231373e+02 1.15337441e+03 4 -9.87754777e+03 -3.18451962e+02 -4.23717360e+03 | -9.87754777e+03 -3.18451962e+02 -4.23717360e+03 5 4.67266781e+03 -4.46695543e+03 -1.37212861e+04 | 4.67266781e+03 -4.46695543e+03 -1.37212861e+04 6 6.01955426e+03 5.03963876e+03 1.68050853e+04 | 6.01955426e+03 5.03963876e+03 1.68050853e+04 7 -8.14674298e+02 -2.54231373e+02 1.15337441e+03 | -8.14674298e+02 -2.54231373e+02 1.15337441e+03 8 -9.87754777e+03 -3.18451962e+02 -4.23717360e+03 | -9.87754777e+03 -3.18451962e+02 -4.23717360e+03 9 4.67266781e+03 -4.46695543e+03 -1.37212861e+04 | 4.67266781e+03 -4.46695543e+03 -1.37212861e+04 10 6.01955426e+03 5.03963876e+03 1.68050853e+04 | 6.01955426e+03 5.03963876e+03 1.68050853e+04 11 -8.14674298e+02 -2.54231373e+02 1.15337441e+03 | -8.14674298e+02 -2.54231373e+02 1.15337441e+03 12 -9.87754777e+03 -3.18451962e+02 -4.23717360e+03 | -9.87754777e+03 -3.18451962e+02 -4.23717360e+03 13 4.67266781e+03 -4.46695543e+03 -1.37212861e+04 | 4.67266781e+03 -4.46695543e+03 -1.37212861e+04 14 6.01955426e+03 5.03963876e+03 1.68050853e+04 | 6.01955426e+03 5.03963876e+03 1.68050853e+04 15 -8.14674298e+02 -2.54231373e+02 1.15337441e+03 | -8.14674298e+02 -2.54231373e+02 1.15337441e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 681.7928935922728 2^p V(r_1,...,r_N) = 681.792893592273 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.92872637e+02 2.92664071e+01 -3.89768952e+02 | -9.92872637e+02 2.92664071e+01 -3.89768952e+02 1 2.80553854e+03 5.71095580e+03 -4.50759546e+03 | 2.80553854e+03 5.71095580e+03 -4.50759546e+03 2 -1.80862719e+03 -5.76413414e+03 4.88373593e+03 | -1.80862719e+03 -5.76413414e+03 4.88373593e+03 3 -4.03871797e+00 2.39119245e+01 1.36284865e+01 | -4.03871797e+00 2.39119245e+01 1.36284865e+01 4 -9.92872637e+02 2.92664071e+01 -3.89768952e+02 | -9.92872637e+02 2.92664071e+01 -3.89768952e+02 5 2.80553854e+03 5.71095580e+03 -4.50759546e+03 | 2.80553854e+03 5.71095580e+03 -4.50759546e+03 6 -1.80862719e+03 -5.76413414e+03 4.88373593e+03 | -1.80862719e+03 -5.76413414e+03 4.88373593e+03 7 -4.03871797e+00 2.39119245e+01 1.36284865e+01 | -4.03871797e+00 2.39119245e+01 1.36284865e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 20.008689026960724 2^p V(r_1,...,r_N) = 20.008689026960713 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.65663167e-01 -4.79038850e+00 -6.58662960e+00 | -4.65663167e-01 -4.79038850e+00 -6.58662960e+00 1 1.81338146e+01 2.14757803e+01 6.04178288e+01 | 1.81338146e+01 2.14757803e+01 6.04178288e+01 2 -2.11508749e+00 -2.36143773e+01 -5.94789016e+01 | -2.11508749e+00 -2.36143773e+01 -5.94789016e+01 3 -1.55530639e+01 6.92898552e+00 5.64770240e+00 | -1.55530639e+01 6.92898552e+00 5.64770240e+00 4 -4.65663167e-01 -4.79038850e+00 -6.58662960e+00 | -4.65663167e-01 -4.79038850e+00 -6.58662960e+00 5 1.81338146e+01 2.14757803e+01 6.04178288e+01 | 1.81338146e+01 2.14757803e+01 6.04178288e+01 6 -2.11508749e+00 -2.36143773e+01 -5.94789016e+01 | -2.11508749e+00 -2.36143773e+01 -5.94789016e+01 7 -1.55530639e+01 6.92898552e+00 5.64770240e+00 | -1.55530639e+01 6.92898552e+00 5.64770240e+00 8 -4.65663167e-01 -4.79038850e+00 -6.58662960e+00 | -4.65663167e-01 -4.79038850e+00 -6.58662960e+00 9 1.81338146e+01 2.14757803e+01 6.04178288e+01 | 1.81338146e+01 2.14757803e+01 6.04178288e+01 10 -2.11508749e+00 -2.36143773e+01 -5.94789016e+01 | -2.11508749e+00 -2.36143773e+01 -5.94789016e+01 11 -1.55530639e+01 6.92898552e+00 5.64770240e+00 | -1.55530639e+01 6.92898552e+00 5.64770240e+00 12 -4.65663167e-01 -4.79038850e+00 -6.58662960e+00 | -4.65663167e-01 -4.79038850e+00 -6.58662960e+00 13 1.81338146e+01 2.14757803e+01 6.04178288e+01 | 1.81338146e+01 2.14757803e+01 6.04178288e+01 14 -2.11508749e+00 -2.36143773e+01 -5.94789016e+01 | -2.11508749e+00 -2.36143773e+01 -5.94789016e+01 15 -1.55530639e+01 6.92898552e+00 5.64770240e+00 | -1.55530639e+01 6.92898552e+00 5.64770240e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 30.999202880809445 2^p V(r_1,...,r_N) = 30.999202880809452 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.92393461e+01 -1.68793687e+02 -1.01998093e+02 | -5.92393461e+01 -1.68793687e+02 -1.01998093e+02 1 3.47171421e+01 1.70443370e+01 -2.49184302e+01 | 3.47171421e+01 1.70443370e+01 -2.49184302e+01 2 4.35665386e+01 -1.93637583e+01 3.12357065e+01 | 4.35665386e+01 -1.93637583e+01 3.12357065e+01 3 -1.90443346e+01 1.71113108e+02 9.56808163e+01 | -1.90443346e+01 1.71113108e+02 9.56808163e+01 4 -5.92393461e+01 -1.68793687e+02 -1.01998093e+02 | -5.92393461e+01 -1.68793687e+02 -1.01998093e+02 5 3.47171421e+01 1.70443370e+01 -2.49184302e+01 | 3.47171421e+01 1.70443370e+01 -2.49184302e+01 6 4.35665386e+01 -1.93637583e+01 3.12357065e+01 | 4.35665386e+01 -1.93637583e+01 3.12357065e+01 7 -1.90443346e+01 1.71113108e+02 9.56808163e+01 | -1.90443346e+01 1.71113108e+02 9.56808163e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 14.32058771903553 2^p V(r_1,...,r_N) = 14.320587719035542 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.23953634e+01 9.35839170e+00 3.16308237e+01 | -9.23953634e+01 9.35839170e+00 3.16308237e+01 1 1.92413739e+01 2.08668035e+01 -9.85021810e-01 | 1.92413739e+01 2.08668035e+01 -9.85021810e-01 2 8.01689635e+01 -3.16652311e+01 -3.76366464e+01 | 8.01689635e+01 -3.16652311e+01 -3.76366464e+01 3 -7.01497395e+00 1.44003586e+00 6.99084453e+00 | -7.01497395e+00 1.44003586e+00 6.99084453e+00 4 -9.23953634e+01 9.35839170e+00 3.16308237e+01 | -9.23953634e+01 9.35839170e+00 3.16308237e+01 5 1.92413739e+01 2.08668035e+01 -9.85021810e-01 | 1.92413739e+01 2.08668035e+01 -9.85021810e-01 6 8.01689635e+01 -3.16652311e+01 -3.76366464e+01 | 8.01689635e+01 -3.16652311e+01 -3.76366464e+01 7 -7.01497395e+00 1.44003586e+00 6.99084453e+00 | -7.01497395e+00 1.44003586e+00 6.99084453e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 10657.066948381378 2^p V(r_1,...,r_N) = 10657.066948381555 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.13231540e+03 -1.27470271e+03 9.69504572e+02 | -1.13231540e+03 -1.27470271e+03 9.69504572e+02 1 1.93885243e+03 3.63803386e+03 4.64668656e+03 | 1.93885243e+03 3.63803386e+03 4.64668656e+03 2 6.77383555e+02 -3.24187250e+03 -3.65780463e+03 | 6.77383555e+02 -3.24187250e+03 -3.65780463e+03 3 -1.48392058e+03 8.78541345e+02 -1.95838650e+03 | -1.48392058e+03 8.78541345e+02 -1.95838650e+03 4 -1.13231540e+03 -1.27470271e+03 9.69504572e+02 | -1.13231540e+03 -1.27470271e+03 9.69504572e+02 5 1.93885243e+03 3.63803386e+03 4.64668656e+03 | 1.93885243e+03 3.63803386e+03 4.64668656e+03 6 6.77383555e+02 -3.24187250e+03 -3.65780463e+03 | 6.77383555e+02 -3.24187250e+03 -3.65780463e+03 7 -1.48392058e+03 8.78541345e+02 -1.95838650e+03 | -1.48392058e+03 8.78541345e+02 -1.95838650e+03 8 -1.13231540e+03 -1.27470271e+03 9.69504572e+02 | -1.13231540e+03 -1.27470271e+03 9.69504572e+02 9 1.93885243e+03 3.63803386e+03 4.64668656e+03 | 1.93885243e+03 3.63803386e+03 4.64668656e+03 10 6.77383555e+02 -3.24187250e+03 -3.65780463e+03 | 6.77383555e+02 -3.24187250e+03 -3.65780463e+03 11 -1.48392058e+03 8.78541345e+02 -1.95838650e+03 | -1.48392058e+03 8.78541345e+02 -1.95838650e+03 12 -1.13231540e+03 -1.27470271e+03 9.69504572e+02 | -1.13231540e+03 -1.27470271e+03 9.69504572e+02 13 1.93885243e+03 3.63803386e+03 4.64668656e+03 | 1.93885243e+03 3.63803386e+03 4.64668656e+03 14 6.77383555e+02 -3.24187250e+03 -3.65780463e+03 | 6.77383555e+02 -3.24187250e+03 -3.65780463e+03 15 -1.48392058e+03 8.78541345e+02 -1.95838650e+03 | -1.48392058e+03 8.78541345e+02 -1.95838650e+03 16 -1.13231540e+03 -1.27470271e+03 9.69504572e+02 | -1.13231540e+03 -1.27470271e+03 9.69504572e+02 17 1.93885243e+03 3.63803386e+03 4.64668656e+03 | 1.93885243e+03 3.63803386e+03 4.64668656e+03 18 6.77383555e+02 -3.24187250e+03 -3.65780463e+03 | 6.77383555e+02 -3.24187250e+03 -3.65780463e+03 19 -1.48392058e+03 8.78541345e+02 -1.95838650e+03 | -1.48392058e+03 8.78541345e+02 -1.95838650e+03 20 -1.13231540e+03 -1.27470271e+03 9.69504572e+02 | -1.13231540e+03 -1.27470271e+03 9.69504572e+02 21 1.93885243e+03 3.63803386e+03 4.64668656e+03 | 1.93885243e+03 3.63803386e+03 4.64668656e+03 22 6.77383555e+02 -3.24187250e+03 -3.65780463e+03 | 6.77383555e+02 -3.24187250e+03 -3.65780463e+03 23 -1.48392058e+03 8.78541345e+02 -1.95838650e+03 | -1.48392058e+03 8.78541345e+02 -1.95838650e+03 24 -1.13231540e+03 -1.27470271e+03 9.69504572e+02 | -1.13231540e+03 -1.27470271e+03 9.69504572e+02 25 1.93885243e+03 3.63803386e+03 4.64668656e+03 | 1.93885243e+03 3.63803386e+03 4.64668656e+03 26 6.77383555e+02 -3.24187250e+03 -3.65780463e+03 | 6.77383555e+02 -3.24187250e+03 -3.65780463e+03 27 -1.48392058e+03 8.78541345e+02 -1.95838650e+03 | -1.48392058e+03 8.78541345e+02 -1.95838650e+03 28 -1.13231540e+03 -1.27470271e+03 9.69504572e+02 | -1.13231540e+03 -1.27470271e+03 9.69504572e+02 29 1.93885243e+03 3.63803386e+03 4.64668656e+03 | 1.93885243e+03 3.63803386e+03 4.64668656e+03 30 6.77383555e+02 -3.24187250e+03 -3.65780463e+03 | 6.77383555e+02 -3.24187250e+03 -3.65780463e+03 31 -1.48392058e+03 8.78541345e+02 -1.95838650e+03 | -1.48392058e+03 8.78541345e+02 -1.95838650e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1287.047660880933 2^p V(r_1,...,r_N) = 1287.047660880933 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.42896369e+02 -2.29737803e+02 -2.09595966e+02 | 2.42896369e+02 -2.29737803e+02 -2.09595966e+02 1 -1.02445578e+03 2.79913177e+02 -1.01037388e+03 | -1.02445578e+03 2.79913177e+02 -1.01037388e+03 2 -2.71296790e+02 -3.26894448e+02 1.68664941e+02 | -2.71296790e+02 -3.26894448e+02 1.68664941e+02 3 1.05285620e+03 2.76719074e+02 1.05130491e+03 | 1.05285620e+03 2.76719074e+02 1.05130491e+03 4 2.42896369e+02 -2.29737803e+02 -2.09595966e+02 | 2.42896369e+02 -2.29737803e+02 -2.09595966e+02 5 -1.02445578e+03 2.79913177e+02 -1.01037388e+03 | -1.02445578e+03 2.79913177e+02 -1.01037388e+03 6 -2.71296790e+02 -3.26894448e+02 1.68664941e+02 | -2.71296790e+02 -3.26894448e+02 1.68664941e+02 7 1.05285620e+03 2.76719074e+02 1.05130491e+03 | 1.05285620e+03 2.76719074e+02 1.05130491e+03 8 2.42896369e+02 -2.29737803e+02 -2.09595966e+02 | 2.42896369e+02 -2.29737803e+02 -2.09595966e+02 9 -1.02445578e+03 2.79913177e+02 -1.01037388e+03 | -1.02445578e+03 2.79913177e+02 -1.01037388e+03 10 -2.71296790e+02 -3.26894448e+02 1.68664941e+02 | -2.71296790e+02 -3.26894448e+02 1.68664941e+02 11 1.05285620e+03 2.76719074e+02 1.05130491e+03 | 1.05285620e+03 2.76719074e+02 1.05130491e+03 12 2.42896369e+02 -2.29737803e+02 -2.09595966e+02 | 2.42896369e+02 -2.29737803e+02 -2.09595966e+02 13 -1.02445578e+03 2.79913177e+02 -1.01037388e+03 | -1.02445578e+03 2.79913177e+02 -1.01037388e+03 14 -2.71296790e+02 -3.26894448e+02 1.68664941e+02 | -2.71296790e+02 -3.26894448e+02 1.68664941e+02 15 1.05285620e+03 2.76719074e+02 1.05130491e+03 | 1.05285620e+03 2.76719074e+02 1.05130491e+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)) = 853.0705483209189 2^p V(r_1,...,r_N) = 853.0705483209107 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.19970480e+02 -2.21442982e+02 3.99947938e+02 | -3.19970480e+02 -2.21442982e+02 3.99947938e+02 1 2.24611444e+02 3.51551961e+02 3.19601351e+02 | 2.24611444e+02 3.51551961e+02 3.19601351e+02 2 2.85320946e+02 -3.37907273e+02 -4.47704200e+02 | 2.85320946e+02 -3.37907273e+02 -4.47704200e+02 3 -1.89961911e+02 2.07798293e+02 -2.71845089e+02 | -1.89961911e+02 2.07798293e+02 -2.71845089e+02 4 -3.19970480e+02 -2.21442982e+02 3.99947938e+02 | -3.19970480e+02 -2.21442982e+02 3.99947938e+02 5 2.24611444e+02 3.51551961e+02 3.19601351e+02 | 2.24611444e+02 3.51551961e+02 3.19601351e+02 6 2.85320946e+02 -3.37907273e+02 -4.47704200e+02 | 2.85320946e+02 -3.37907273e+02 -4.47704200e+02 7 -1.89961911e+02 2.07798293e+02 -2.71845089e+02 | -1.89961911e+02 2.07798293e+02 -2.71845089e+02 8 -3.19970480e+02 -2.21442982e+02 3.99947938e+02 | -3.19970480e+02 -2.21442982e+02 3.99947938e+02 9 2.24611444e+02 3.51551961e+02 3.19601351e+02 | 2.24611444e+02 3.51551961e+02 3.19601351e+02 10 2.85320946e+02 -3.37907273e+02 -4.47704200e+02 | 2.85320946e+02 -3.37907273e+02 -4.47704200e+02 11 -1.89961911e+02 2.07798293e+02 -2.71845089e+02 | -1.89961911e+02 2.07798293e+02 -2.71845089e+02 12 -3.19970480e+02 -2.21442982e+02 3.99947938e+02 | -3.19970480e+02 -2.21442982e+02 3.99947938e+02 13 2.24611444e+02 3.51551961e+02 3.19601351e+02 | 2.24611444e+02 3.51551961e+02 3.19601351e+02 14 2.85320946e+02 -3.37907273e+02 -4.47704200e+02 | 2.85320946e+02 -3.37907273e+02 -4.47704200e+02 15 -1.89961911e+02 2.07798293e+02 -2.71845089e+02 | -1.89961911e+02 2.07798293e+02 -2.71845089e+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)) = 392.72762457014153 2^p V(r_1,...,r_N) = 392.7276245701414 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.07811459e+02 -6.89860696e+02 -2.69296043e+02 | -5.07811459e+02 -6.89860696e+02 -2.69296043e+02 1 4.86873246e+02 7.19234304e+02 -1.84839546e+01 | 4.86873246e+02 7.19234304e+02 -1.84839546e+01 2 1.43369933e+02 -2.43584488e+02 1.62647434e+02 | 1.43369933e+02 -2.43584488e+02 1.62647434e+02 3 -1.22431720e+02 2.14210880e+02 1.25132563e+02 | -1.22431720e+02 2.14210880e+02 1.25132563e+02 4 -5.07811459e+02 -6.89860696e+02 -2.69296043e+02 | -5.07811459e+02 -6.89860696e+02 -2.69296043e+02 5 4.86873246e+02 7.19234304e+02 -1.84839546e+01 | 4.86873246e+02 7.19234304e+02 -1.84839546e+01 6 1.43369933e+02 -2.43584488e+02 1.62647434e+02 | 1.43369933e+02 -2.43584488e+02 1.62647434e+02 7 -1.22431720e+02 2.14210880e+02 1.25132563e+02 | -1.22431720e+02 2.14210880e+02 1.25132563e+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)) = 1192.9141490155819 2^p V(r_1,...,r_N) = 1192.91414901558 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.35109550e+02 -2.44756344e+02 -6.05977470e+02 | -5.35109550e+02 -2.44756344e+02 -6.05977470e+02 1 3.65457597e+02 -1.91418209e+02 -4.82734150e+02 | 3.65457597e+02 -1.91418209e+02 -4.82734150e+02 2 4.15192359e+02 2.73189181e+02 8.04869910e+02 | 4.15192359e+02 2.73189181e+02 8.04869910e+02 3 -2.45540406e+02 1.62985372e+02 2.83841710e+02 | -2.45540406e+02 1.62985372e+02 2.83841710e+02 4 -5.35109550e+02 -2.44756344e+02 -6.05977470e+02 | -5.35109550e+02 -2.44756344e+02 -6.05977470e+02 5 3.65457597e+02 -1.91418209e+02 -4.82734150e+02 | 3.65457597e+02 -1.91418209e+02 -4.82734150e+02 6 4.15192359e+02 2.73189181e+02 8.04869910e+02 | 4.15192359e+02 2.73189181e+02 8.04869910e+02 7 -2.45540406e+02 1.62985372e+02 2.83841710e+02 | -2.45540406e+02 1.62985372e+02 2.83841710e+02 8 -5.35109550e+02 -2.44756344e+02 -6.05977470e+02 | -5.35109550e+02 -2.44756344e+02 -6.05977470e+02 9 3.65457597e+02 -1.91418209e+02 -4.82734150e+02 | 3.65457597e+02 -1.91418209e+02 -4.82734150e+02 10 4.15192359e+02 2.73189181e+02 8.04869910e+02 | 4.15192359e+02 2.73189181e+02 8.04869910e+02 11 -2.45540406e+02 1.62985372e+02 2.83841710e+02 | -2.45540406e+02 1.62985372e+02 2.83841710e+02 12 -5.35109550e+02 -2.44756344e+02 -6.05977470e+02 | -5.35109550e+02 -2.44756344e+02 -6.05977470e+02 13 3.65457597e+02 -1.91418209e+02 -4.82734150e+02 | 3.65457597e+02 -1.91418209e+02 -4.82734150e+02 14 4.15192359e+02 2.73189181e+02 8.04869910e+02 | 4.15192359e+02 2.73189181e+02 8.04869910e+02 15 -2.45540406e+02 1.62985372e+02 2.83841710e+02 | -2.45540406e+02 1.62985372e+02 2.83841710e+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)) = 1123.6635359034137 2^p V(r_1,...,r_N) = 1123.663535903414 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.30012571e+02 -8.96028612e+02 -1.13513574e+03 | -4.30012571e+02 -8.96028612e+02 -1.13513574e+03 1 5.42358392e+02 9.95912424e+02 -1.10137392e+03 | 5.42358392e+02 9.95912424e+02 -1.10137392e+03 2 7.61041997e+02 -1.43214891e+03 1.02741314e+03 | 7.61041997e+02 -1.43214891e+03 1.02741314e+03 3 -8.73387818e+02 1.33226510e+03 1.20909652e+03 | -8.73387818e+02 1.33226510e+03 1.20909652e+03 4 -4.30012571e+02 -8.96028612e+02 -1.13513574e+03 | -4.30012571e+02 -8.96028612e+02 -1.13513574e+03 5 5.42358392e+02 9.95912424e+02 -1.10137392e+03 | 5.42358392e+02 9.95912424e+02 -1.10137392e+03 6 7.61041997e+02 -1.43214891e+03 1.02741314e+03 | 7.61041997e+02 -1.43214891e+03 1.02741314e+03 7 -8.73387818e+02 1.33226510e+03 1.20909652e+03 | -8.73387818e+02 1.33226510e+03 1.20909652e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 802.9874357973428 2^p V(r_1,...,r_N) = 802.9874357973433 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.58510143e+02 -4.03101492e+02 2.19409251e+02 | -1.58510143e+02 -4.03101492e+02 2.19409251e+02 1 1.41069213e+03 6.25287047e+02 -1.48160601e+03 | 1.41069213e+03 6.25287047e+02 -1.48160601e+03 2 2.66771926e+02 -2.35851221e+02 4.70707857e+01 | 2.66771926e+02 -2.35851221e+02 4.70707857e+01 3 -1.51895391e+03 1.36656664e+01 1.21512597e+03 | -1.51895391e+03 1.36656664e+01 1.21512597e+03 4 -1.58510143e+02 -4.03101492e+02 2.19409251e+02 | -1.58510143e+02 -4.03101492e+02 2.19409251e+02 5 1.41069213e+03 6.25287047e+02 -1.48160601e+03 | 1.41069213e+03 6.25287047e+02 -1.48160601e+03 6 2.66771926e+02 -2.35851221e+02 4.70707857e+01 | 2.66771926e+02 -2.35851221e+02 4.70707857e+01 7 -1.51895391e+03 1.36656664e+01 1.21512597e+03 | -1.51895391e+03 1.36656664e+01 1.21512597e+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)) = 16849.194293813773 2^p V(r_1,...,r_N) = 16849.19429381355 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.20616375e+01 1.00318775e+03 -1.76646496e+03 | -4.20616375e+01 1.00318775e+03 -1.76646496e+03 1 1.05226097e+03 -1.90598524e+03 -9.65609557e+02 | 1.05226097e+03 -1.90598524e+03 -9.65609557e+02 2 -7.63406614e+03 -6.61758311e+03 -1.48121972e+01 | -7.63406614e+03 -6.61758311e+03 -1.48121972e+01 3 6.62386681e+03 7.52038061e+03 2.74688671e+03 | 6.62386681e+03 7.52038061e+03 2.74688671e+03 4 -4.20616375e+01 1.00318775e+03 -1.76646496e+03 | -4.20616375e+01 1.00318775e+03 -1.76646496e+03 5 1.05226097e+03 -1.90598524e+03 -9.65609557e+02 | 1.05226097e+03 -1.90598524e+03 -9.65609557e+02 6 -7.63406614e+03 -6.61758311e+03 -1.48121972e+01 | -7.63406614e+03 -6.61758311e+03 -1.48121972e+01 7 6.62386681e+03 7.52038061e+03 2.74688671e+03 | 6.62386681e+03 7.52038061e+03 2.74688671e+03 8 -4.20616375e+01 1.00318775e+03 -1.76646496e+03 | -4.20616375e+01 1.00318775e+03 -1.76646496e+03 9 1.05226097e+03 -1.90598524e+03 -9.65609557e+02 | 1.05226097e+03 -1.90598524e+03 -9.65609557e+02 10 -7.63406614e+03 -6.61758311e+03 -1.48121972e+01 | -7.63406614e+03 -6.61758311e+03 -1.48121972e+01 11 6.62386681e+03 7.52038061e+03 2.74688671e+03 | 6.62386681e+03 7.52038061e+03 2.74688671e+03 12 -4.20616375e+01 1.00318775e+03 -1.76646496e+03 | -4.20616375e+01 1.00318775e+03 -1.76646496e+03 13 1.05226097e+03 -1.90598524e+03 -9.65609557e+02 | 1.05226097e+03 -1.90598524e+03 -9.65609557e+02 14 -7.63406614e+03 -6.61758311e+03 -1.48121972e+01 | -7.63406614e+03 -6.61758311e+03 -1.48121972e+01 15 6.62386681e+03 7.52038061e+03 2.74688671e+03 | 6.62386681e+03 7.52038061e+03 2.74688671e+03 16 -4.20616375e+01 1.00318775e+03 -1.76646496e+03 | -4.20616375e+01 1.00318775e+03 -1.76646496e+03 17 1.05226097e+03 -1.90598524e+03 -9.65609557e+02 | 1.05226097e+03 -1.90598524e+03 -9.65609557e+02 18 -7.63406614e+03 -6.61758311e+03 -1.48121972e+01 | -7.63406614e+03 -6.61758311e+03 -1.48121972e+01 19 6.62386681e+03 7.52038061e+03 2.74688671e+03 | 6.62386681e+03 7.52038061e+03 2.74688671e+03 20 -4.20616375e+01 1.00318775e+03 -1.76646496e+03 | -4.20616375e+01 1.00318775e+03 -1.76646496e+03 21 1.05226097e+03 -1.90598524e+03 -9.65609557e+02 | 1.05226097e+03 -1.90598524e+03 -9.65609557e+02 22 -7.63406614e+03 -6.61758311e+03 -1.48121972e+01 | -7.63406614e+03 -6.61758311e+03 -1.48121972e+01 23 6.62386681e+03 7.52038061e+03 2.74688671e+03 | 6.62386681e+03 7.52038061e+03 2.74688671e+03 24 -4.20616375e+01 1.00318775e+03 -1.76646496e+03 | -4.20616375e+01 1.00318775e+03 -1.76646496e+03 25 1.05226097e+03 -1.90598524e+03 -9.65609557e+02 | 1.05226097e+03 -1.90598524e+03 -9.65609557e+02 26 -7.63406614e+03 -6.61758311e+03 -1.48121972e+01 | -7.63406614e+03 -6.61758311e+03 -1.48121972e+01 27 6.62386681e+03 7.52038061e+03 2.74688671e+03 | 6.62386681e+03 7.52038061e+03 2.74688671e+03 28 -4.20616375e+01 1.00318775e+03 -1.76646496e+03 | -4.20616375e+01 1.00318775e+03 -1.76646496e+03 29 1.05226097e+03 -1.90598524e+03 -9.65609557e+02 | 1.05226097e+03 -1.90598524e+03 -9.65609557e+02 30 -7.63406614e+03 -6.61758311e+03 -1.48121972e+01 | -7.63406614e+03 -6.61758311e+03 -1.48121972e+01 31 6.62386681e+03 7.52038061e+03 2.74688671e+03 | 6.62386681e+03 7.52038061e+03 2.74688671e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 345.71631532342093 2^p V(r_1,...,r_N) = 345.7163153234208 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.22621457e+02 -3.38787127e+02 -7.59578030e+01 | 3.22621457e+02 -3.38787127e+02 -7.59578030e+01 1 -3.58002686e+02 3.90342969e+02 -1.07446199e+02 | -3.58002686e+02 3.90342969e+02 -1.07446199e+02 2 1.89589084e+02 -1.15801147e+02 1.12012156e+02 | 1.89589084e+02 -1.15801147e+02 1.12012156e+02 3 -1.54207855e+02 6.42453038e+01 7.13918453e+01 | -1.54207855e+02 6.42453038e+01 7.13918453e+01 4 3.22621457e+02 -3.38787127e+02 -7.59578030e+01 | 3.22621457e+02 -3.38787127e+02 -7.59578030e+01 5 -3.58002686e+02 3.90342969e+02 -1.07446199e+02 | -3.58002686e+02 3.90342969e+02 -1.07446199e+02 6 1.89589084e+02 -1.15801147e+02 1.12012156e+02 | 1.89589084e+02 -1.15801147e+02 1.12012156e+02 7 -1.54207855e+02 6.42453038e+01 7.13918453e+01 | -1.54207855e+02 6.42453038e+01 7.13918453e+01 8 3.22621457e+02 -3.38787127e+02 -7.59578030e+01 | 3.22621457e+02 -3.38787127e+02 -7.59578030e+01 9 -3.58002686e+02 3.90342969e+02 -1.07446199e+02 | -3.58002686e+02 3.90342969e+02 -1.07446199e+02 10 1.89589084e+02 -1.15801147e+02 1.12012156e+02 | 1.89589084e+02 -1.15801147e+02 1.12012156e+02 11 -1.54207855e+02 6.42453038e+01 7.13918453e+01 | -1.54207855e+02 6.42453038e+01 7.13918453e+01 12 3.22621457e+02 -3.38787127e+02 -7.59578030e+01 | 3.22621457e+02 -3.38787127e+02 -7.59578030e+01 13 -3.58002686e+02 3.90342969e+02 -1.07446199e+02 | -3.58002686e+02 3.90342969e+02 -1.07446199e+02 14 1.89589084e+02 -1.15801147e+02 1.12012156e+02 | 1.89589084e+02 -1.15801147e+02 1.12012156e+02 15 -1.54207855e+02 6.42453038e+01 7.13918453e+01 | -1.54207855e+02 6.42453038e+01 7.13918453e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 458.40178980680275 2^p V(r_1,...,r_N) = 458.4017898068011 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.22285796e+02 -1.54205467e+02 -2.86917279e+02 | -3.22285796e+02 -1.54205467e+02 -2.86917279e+02 1 2.85747518e+02 1.87315168e+02 2.40177034e+02 | 2.85747518e+02 1.87315168e+02 2.40177034e+02 2 2.83716270e+02 -1.71965969e+02 2.63000138e+02 | 2.83716270e+02 -1.71965969e+02 2.63000138e+02 3 -2.47177993e+02 1.38856268e+02 -2.16259894e+02 | -2.47177993e+02 1.38856268e+02 -2.16259894e+02 4 -3.22285796e+02 -1.54205467e+02 -2.86917279e+02 | -3.22285796e+02 -1.54205467e+02 -2.86917279e+02 5 2.85747518e+02 1.87315168e+02 2.40177034e+02 | 2.85747518e+02 1.87315168e+02 2.40177034e+02 6 2.83716270e+02 -1.71965969e+02 2.63000138e+02 | 2.83716270e+02 -1.71965969e+02 2.63000138e+02 7 -2.47177993e+02 1.38856268e+02 -2.16259894e+02 | -2.47177993e+02 1.38856268e+02 -2.16259894e+02 8 -3.22285796e+02 -1.54205467e+02 -2.86917279e+02 | -3.22285796e+02 -1.54205467e+02 -2.86917279e+02 9 2.85747518e+02 1.87315168e+02 2.40177034e+02 | 2.85747518e+02 1.87315168e+02 2.40177034e+02 10 2.83716270e+02 -1.71965969e+02 2.63000138e+02 | 2.83716270e+02 -1.71965969e+02 2.63000138e+02 11 -2.47177993e+02 1.38856268e+02 -2.16259894e+02 | -2.47177993e+02 1.38856268e+02 -2.16259894e+02 12 -3.22285796e+02 -1.54205467e+02 -2.86917279e+02 | -3.22285796e+02 -1.54205467e+02 -2.86917279e+02 13 2.85747518e+02 1.87315168e+02 2.40177034e+02 | 2.85747518e+02 1.87315168e+02 2.40177034e+02 14 2.83716270e+02 -1.71965969e+02 2.63000138e+02 | 2.83716270e+02 -1.71965969e+02 2.63000138e+02 15 -2.47177993e+02 1.38856268e+02 -2.16259894e+02 | -2.47177993e+02 1.38856268e+02 -2.16259894e+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)) = 1141.0291796466258 2^p V(r_1,...,r_N) = 1141.0291796466254 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.94406698e+03 -7.25542707e+02 -1.95135736e+03 | -1.94406698e+03 -7.25542707e+02 -1.95135736e+03 1 3.82615278e+02 7.98171642e+02 -6.09420615e+02 | 3.82615278e+02 7.98171642e+02 -6.09420615e+02 2 1.81044392e+03 -6.13054327e+02 1.84623973e+03 | 1.81044392e+03 -6.13054327e+02 1.84623973e+03 3 -2.48992213e+02 5.40425391e+02 7.14538243e+02 | -2.48992213e+02 5.40425391e+02 7.14538243e+02 4 -1.94406698e+03 -7.25542707e+02 -1.95135736e+03 | -1.94406698e+03 -7.25542707e+02 -1.95135736e+03 5 3.82615278e+02 7.98171642e+02 -6.09420615e+02 | 3.82615278e+02 7.98171642e+02 -6.09420615e+02 6 1.81044392e+03 -6.13054327e+02 1.84623973e+03 | 1.81044392e+03 -6.13054327e+02 1.84623973e+03 7 -2.48992213e+02 5.40425391e+02 7.14538243e+02 | -2.48992213e+02 5.40425391e+02 7.14538243e+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)) = 1159.6030607189507 2^p V(r_1,...,r_N) = 1159.6030607189548 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.40807598e+02 -2.00937424e+02 3.05312916e+02 | -4.40807598e+02 -2.00937424e+02 3.05312916e+02 1 3.41776120e+02 -1.50165936e+02 -5.98768035e+01 | 3.41776120e+02 -1.50165936e+02 -5.98768035e+01 2 8.67835145e+02 6.71412015e+02 -6.66674227e+01 | 8.67835145e+02 6.71412015e+02 -6.66674227e+01 3 -7.68803667e+02 -3.20308654e+02 -1.78768690e+02 | -7.68803667e+02 -3.20308654e+02 -1.78768690e+02 4 -4.40807598e+02 -2.00937424e+02 3.05312916e+02 | -4.40807598e+02 -2.00937424e+02 3.05312916e+02 5 3.41776120e+02 -1.50165936e+02 -5.98768035e+01 | 3.41776120e+02 -1.50165936e+02 -5.98768035e+01 6 8.67835145e+02 6.71412015e+02 -6.66674227e+01 | 8.67835145e+02 6.71412015e+02 -6.66674227e+01 7 -7.68803667e+02 -3.20308654e+02 -1.78768690e+02 | -7.68803667e+02 -3.20308654e+02 -1.78768690e+02 8 -4.40807598e+02 -2.00937424e+02 3.05312916e+02 | -4.40807598e+02 -2.00937424e+02 3.05312916e+02 9 3.41776120e+02 -1.50165936e+02 -5.98768035e+01 | 3.41776120e+02 -1.50165936e+02 -5.98768035e+01 10 8.67835145e+02 6.71412015e+02 -6.66674227e+01 | 8.67835145e+02 6.71412015e+02 -6.66674227e+01 11 -7.68803667e+02 -3.20308654e+02 -1.78768690e+02 | -7.68803667e+02 -3.20308654e+02 -1.78768690e+02 12 -4.40807598e+02 -2.00937424e+02 3.05312916e+02 | -4.40807598e+02 -2.00937424e+02 3.05312916e+02 13 3.41776120e+02 -1.50165936e+02 -5.98768035e+01 | 3.41776120e+02 -1.50165936e+02 -5.98768035e+01 14 8.67835145e+02 6.71412015e+02 -6.66674227e+01 | 8.67835145e+02 6.71412015e+02 -6.66674227e+01 15 -7.68803667e+02 -3.20308654e+02 -1.78768690e+02 | -7.68803667e+02 -3.20308654e+02 -1.78768690e+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)) = 1192.8620057592152 2^p V(r_1,...,r_N) = 1192.8620057592157 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.43354022e+02 6.44089796e+02 -5.12665289e+02 | -8.43354022e+02 6.44089796e+02 -5.12665289e+02 1 8.46103123e+02 -1.02014240e+03 -6.53615026e+02 | 8.46103123e+02 -1.02014240e+03 -6.53615026e+02 2 1.90085681e+03 1.95014958e+03 2.29395776e+02 | 1.90085681e+03 1.95014958e+03 2.29395776e+02 3 -1.90360592e+03 -1.57409698e+03 9.36884539e+02 | -1.90360592e+03 -1.57409698e+03 9.36884539e+02 4 -8.43354022e+02 6.44089796e+02 -5.12665289e+02 | -8.43354022e+02 6.44089796e+02 -5.12665289e+02 5 8.46103123e+02 -1.02014240e+03 -6.53615026e+02 | 8.46103123e+02 -1.02014240e+03 -6.53615026e+02 6 1.90085681e+03 1.95014958e+03 2.29395776e+02 | 1.90085681e+03 1.95014958e+03 2.29395776e+02 7 -1.90360592e+03 -1.57409698e+03 9.36884539e+02 | -1.90360592e+03 -1.57409698e+03 9.36884539e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 581.9132624560101 2^p V(r_1,...,r_N) = 581.9132624560106 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.08250398e+02 -3.62832237e+02 -1.80069870e+02 | -7.08250398e+02 -3.62832237e+02 -1.80069870e+02 1 7.28968652e+02 6.31919537e+02 -5.66848941e+02 | 7.28968652e+02 6.31919537e+02 -5.66848941e+02 2 3.08865219e+02 -6.80600308e+02 4.97943779e+02 | 3.08865219e+02 -6.80600308e+02 4.97943779e+02 3 -3.29583473e+02 4.11513008e+02 2.48975031e+02 | -3.29583473e+02 4.11513008e+02 2.48975031e+02 4 -7.08250398e+02 -3.62832237e+02 -1.80069870e+02 | -7.08250398e+02 -3.62832237e+02 -1.80069870e+02 5 7.28968652e+02 6.31919537e+02 -5.66848941e+02 | 7.28968652e+02 6.31919537e+02 -5.66848941e+02 6 3.08865219e+02 -6.80600308e+02 4.97943779e+02 | 3.08865219e+02 -6.80600308e+02 4.97943779e+02 7 -3.29583473e+02 4.11513008e+02 2.48975031e+02 | -3.29583473e+02 4.11513008e+02 2.48975031e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 35077.03558753787 2^p V(r_1,...,r_N) = 35077.0355875369 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.09658876e+03 -2.45676144e+03 -5.30095769e+02 | -3.09658876e+03 -2.45676144e+03 -5.30095769e+02 1 4.89957844e+03 3.72291235e+03 -4.49961706e+03 | 4.89957844e+03 3.72291235e+03 -4.49961706e+03 2 1.20004865e+04 -1.25874355e+04 2.22747869e+03 | 1.20004865e+04 -1.25874355e+04 2.22747869e+03 3 -1.38034762e+04 1.13212846e+04 2.80223413e+03 | -1.38034762e+04 1.13212846e+04 2.80223413e+03 4 -3.09658876e+03 -2.45676144e+03 -5.30095769e+02 | -3.09658876e+03 -2.45676144e+03 -5.30095769e+02 5 4.89957844e+03 3.72291235e+03 -4.49961706e+03 | 4.89957844e+03 3.72291235e+03 -4.49961706e+03 6 1.20004865e+04 -1.25874355e+04 2.22747869e+03 | 1.20004865e+04 -1.25874355e+04 2.22747869e+03 7 -1.38034762e+04 1.13212846e+04 2.80223413e+03 | -1.38034762e+04 1.13212846e+04 2.80223413e+03 8 -3.09658876e+03 -2.45676144e+03 -5.30095769e+02 | -3.09658876e+03 -2.45676144e+03 -5.30095769e+02 9 4.89957844e+03 3.72291235e+03 -4.49961706e+03 | 4.89957844e+03 3.72291235e+03 -4.49961706e+03 10 1.20004865e+04 -1.25874355e+04 2.22747869e+03 | 1.20004865e+04 -1.25874355e+04 2.22747869e+03 11 -1.38034762e+04 1.13212846e+04 2.80223413e+03 | -1.38034762e+04 1.13212846e+04 2.80223413e+03 12 -3.09658876e+03 -2.45676144e+03 -5.30095769e+02 | -3.09658876e+03 -2.45676144e+03 -5.30095769e+02 13 4.89957844e+03 3.72291235e+03 -4.49961706e+03 | 4.89957844e+03 3.72291235e+03 -4.49961706e+03 14 1.20004865e+04 -1.25874355e+04 2.22747869e+03 | 1.20004865e+04 -1.25874355e+04 2.22747869e+03 15 -1.38034762e+04 1.13212846e+04 2.80223413e+03 | -1.38034762e+04 1.13212846e+04 2.80223413e+03 16 -3.09658876e+03 -2.45676144e+03 -5.30095769e+02 | -3.09658876e+03 -2.45676144e+03 -5.30095769e+02 17 4.89957844e+03 3.72291235e+03 -4.49961706e+03 | 4.89957844e+03 3.72291235e+03 -4.49961706e+03 18 1.20004865e+04 -1.25874355e+04 2.22747869e+03 | 1.20004865e+04 -1.25874355e+04 2.22747869e+03 19 -1.38034762e+04 1.13212846e+04 2.80223413e+03 | -1.38034762e+04 1.13212846e+04 2.80223413e+03 20 -3.09658876e+03 -2.45676144e+03 -5.30095769e+02 | -3.09658876e+03 -2.45676144e+03 -5.30095769e+02 21 4.89957844e+03 3.72291235e+03 -4.49961706e+03 | 4.89957844e+03 3.72291235e+03 -4.49961706e+03 22 1.20004865e+04 -1.25874355e+04 2.22747869e+03 | 1.20004865e+04 -1.25874355e+04 2.22747869e+03 23 -1.38034762e+04 1.13212846e+04 2.80223413e+03 | -1.38034762e+04 1.13212846e+04 2.80223413e+03 24 -3.09658876e+03 -2.45676144e+03 -5.30095769e+02 | -3.09658876e+03 -2.45676144e+03 -5.30095769e+02 25 4.89957844e+03 3.72291235e+03 -4.49961706e+03 | 4.89957844e+03 3.72291235e+03 -4.49961706e+03 26 1.20004865e+04 -1.25874355e+04 2.22747869e+03 | 1.20004865e+04 -1.25874355e+04 2.22747869e+03 27 -1.38034762e+04 1.13212846e+04 2.80223413e+03 | -1.38034762e+04 1.13212846e+04 2.80223413e+03 28 -3.09658876e+03 -2.45676144e+03 -5.30095769e+02 | -3.09658876e+03 -2.45676144e+03 -5.30095769e+02 29 4.89957844e+03 3.72291235e+03 -4.49961706e+03 | 4.89957844e+03 3.72291235e+03 -4.49961706e+03 30 1.20004865e+04 -1.25874355e+04 2.22747869e+03 | 1.20004865e+04 -1.25874355e+04 2.22747869e+03 31 -1.38034762e+04 1.13212846e+04 2.80223413e+03 | -1.38034762e+04 1.13212846e+04 2.80223413e+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)) = 11875.911176018735 2^p V(r_1,...,r_N) = 11875.911176018699 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.54023059e+03 -5.04564896e+03 -5.81751353e+03 | 9.54023059e+03 -5.04564896e+03 -5.81751353e+03 1 -4.37537263e+03 6.19587263e+03 -2.77531896e+03 | -4.37537263e+03 6.19587263e+03 -2.77531896e+03 2 -6.28898523e+03 -2.39024975e+03 7.48350428e+03 | -6.28898523e+03 -2.39024975e+03 7.48350428e+03 3 1.12412726e+03 1.24002608e+03 1.10932821e+03 | 1.12412726e+03 1.24002608e+03 1.10932821e+03 4 9.54023059e+03 -5.04564896e+03 -5.81751353e+03 | 9.54023059e+03 -5.04564896e+03 -5.81751353e+03 5 -4.37537263e+03 6.19587263e+03 -2.77531896e+03 | -4.37537263e+03 6.19587263e+03 -2.77531896e+03 6 -6.28898523e+03 -2.39024975e+03 7.48350428e+03 | -6.28898523e+03 -2.39024975e+03 7.48350428e+03 7 1.12412726e+03 1.24002608e+03 1.10932821e+03 | 1.12412726e+03 1.24002608e+03 1.10932821e+03 8 9.54023059e+03 -5.04564896e+03 -5.81751353e+03 | 9.54023059e+03 -5.04564896e+03 -5.81751353e+03 9 -4.37537263e+03 6.19587263e+03 -2.77531896e+03 | -4.37537263e+03 6.19587263e+03 -2.77531896e+03 10 -6.28898523e+03 -2.39024975e+03 7.48350428e+03 | -6.28898523e+03 -2.39024975e+03 7.48350428e+03 11 1.12412726e+03 1.24002608e+03 1.10932821e+03 | 1.12412726e+03 1.24002608e+03 1.10932821e+03 12 9.54023059e+03 -5.04564896e+03 -5.81751353e+03 | 9.54023059e+03 -5.04564896e+03 -5.81751353e+03 13 -4.37537263e+03 6.19587263e+03 -2.77531896e+03 | -4.37537263e+03 6.19587263e+03 -2.77531896e+03 14 -6.28898523e+03 -2.39024975e+03 7.48350428e+03 | -6.28898523e+03 -2.39024975e+03 7.48350428e+03 15 1.12412726e+03 1.24002608e+03 1.10932821e+03 | 1.12412726e+03 1.24002608e+03 1.10932821e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 28558.096925475034 2^p V(r_1,...,r_N) = 28558.096925474747 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.69140116e+03 -4.44621607e+03 -1.55646577e+04 | -8.69140116e+03 -4.44621607e+03 -1.55646577e+04 1 -1.41277462e+04 8.44111777e+03 -1.56443718e+04 | -1.41277462e+04 8.44111777e+03 -1.56443718e+04 2 8.38426916e+03 -6.76960052e+03 1.40145225e+04 | 8.38426916e+03 -6.76960052e+03 1.40145225e+04 3 1.44348782e+04 2.77469881e+03 1.71945070e+04 | 1.44348782e+04 2.77469881e+03 1.71945070e+04 4 -8.69140116e+03 -4.44621607e+03 -1.55646577e+04 | -8.69140116e+03 -4.44621607e+03 -1.55646577e+04 5 -1.41277462e+04 8.44111777e+03 -1.56443718e+04 | -1.41277462e+04 8.44111777e+03 -1.56443718e+04 6 8.38426916e+03 -6.76960052e+03 1.40145225e+04 | 8.38426916e+03 -6.76960052e+03 1.40145225e+04 7 1.44348782e+04 2.77469881e+03 1.71945070e+04 | 1.44348782e+04 2.77469881e+03 1.71945070e+04 8 -8.69140116e+03 -4.44621607e+03 -1.55646577e+04 | -8.69140116e+03 -4.44621607e+03 -1.55646577e+04 9 -1.41277462e+04 8.44111777e+03 -1.56443718e+04 | -1.41277462e+04 8.44111777e+03 -1.56443718e+04 10 8.38426916e+03 -6.76960052e+03 1.40145225e+04 | 8.38426916e+03 -6.76960052e+03 1.40145225e+04 11 1.44348782e+04 2.77469881e+03 1.71945070e+04 | 1.44348782e+04 2.77469881e+03 1.71945070e+04 12 -8.69140116e+03 -4.44621607e+03 -1.55646577e+04 | -8.69140116e+03 -4.44621607e+03 -1.55646577e+04 13 -1.41277462e+04 8.44111777e+03 -1.56443718e+04 | -1.41277462e+04 8.44111777e+03 -1.56443718e+04 14 8.38426916e+03 -6.76960052e+03 1.40145225e+04 | 8.38426916e+03 -6.76960052e+03 1.40145225e+04 15 1.44348782e+04 2.77469881e+03 1.71945070e+04 | 1.44348782e+04 2.77469881e+03 1.71945070e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 5677.15203299224 2^p V(r_1,...,r_N) = 5677.152032992248 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.87439060e+03 -4.40273232e+03 -2.49989387e+03 | 1.87439060e+03 -4.40273232e+03 -2.49989387e+03 1 -2.97179467e+03 6.18559567e+03 -7.40387219e+03 | -2.97179467e+03 6.18559567e+03 -7.40387219e+03 2 -4.34428816e+02 -5.07192997e+03 5.97910455e+03 | -4.34428816e+02 -5.07192997e+03 5.97910455e+03 3 1.53183289e+03 3.28906661e+03 3.92466151e+03 | 1.53183289e+03 3.28906661e+03 3.92466151e+03 4 1.87439060e+03 -4.40273232e+03 -2.49989387e+03 | 1.87439060e+03 -4.40273232e+03 -2.49989387e+03 5 -2.97179467e+03 6.18559567e+03 -7.40387219e+03 | -2.97179467e+03 6.18559567e+03 -7.40387219e+03 6 -4.34428816e+02 -5.07192997e+03 5.97910455e+03 | -4.34428816e+02 -5.07192997e+03 5.97910455e+03 7 1.53183289e+03 3.28906661e+03 3.92466151e+03 | 1.53183289e+03 3.28906661e+03 3.92466151e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 57356.00126508726 2^p V(r_1,...,r_N) = 57356.00126508765 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.91078495e+04 6.57393227e+03 -6.46859996e+04 | -5.91078495e+04 6.57393227e+03 -6.46859996e+04 1 1.08770978e+04 9.31736999e+02 -7.90809266e+03 | 1.08770978e+04 9.31736999e+02 -7.90809266e+03 2 6.01541962e+04 -1.66461341e+03 5.99615673e+04 | 6.01541962e+04 -1.66461341e+03 5.99615673e+04 3 -1.19234444e+04 -5.84105586e+03 1.26325250e+04 | -1.19234444e+04 -5.84105586e+03 1.26325250e+04 4 -5.91078495e+04 6.57393227e+03 -6.46859996e+04 | -5.91078495e+04 6.57393227e+03 -6.46859996e+04 5 1.08770978e+04 9.31736999e+02 -7.90809266e+03 | 1.08770978e+04 9.31736999e+02 -7.90809266e+03 6 6.01541962e+04 -1.66461341e+03 5.99615673e+04 | 6.01541962e+04 -1.66461341e+03 5.99615673e+04 7 -1.19234444e+04 -5.84105586e+03 1.26325250e+04 | -1.19234444e+04 -5.84105586e+03 1.26325250e+04 8 -5.91078495e+04 6.57393227e+03 -6.46859996e+04 | -5.91078495e+04 6.57393227e+03 -6.46859996e+04 9 1.08770978e+04 9.31736999e+02 -7.90809266e+03 | 1.08770978e+04 9.31736999e+02 -7.90809266e+03 10 6.01541962e+04 -1.66461341e+03 5.99615673e+04 | 6.01541962e+04 -1.66461341e+03 5.99615673e+04 11 -1.19234444e+04 -5.84105586e+03 1.26325250e+04 | -1.19234444e+04 -5.84105586e+03 1.26325250e+04 12 -5.91078495e+04 6.57393227e+03 -6.46859996e+04 | -5.91078495e+04 6.57393227e+03 -6.46859996e+04 13 1.08770978e+04 9.31736999e+02 -7.90809266e+03 | 1.08770978e+04 9.31736999e+02 -7.90809266e+03 14 6.01541962e+04 -1.66461341e+03 5.99615673e+04 | 6.01541962e+04 -1.66461341e+03 5.99615673e+04 15 -1.19234444e+04 -5.84105586e+03 1.26325250e+04 | -1.19234444e+04 -5.84105586e+03 1.26325250e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1542.5600475804529 2^p V(r_1,...,r_N) = 1542.5600475804538 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.98655063e+02 -7.48566176e+02 -1.48778998e+03 | -6.98655063e+02 -7.48566176e+02 -1.48778998e+03 1 3.14488036e+02 1.88984124e+01 -1.26301722e+03 | 3.14488036e+02 1.88984124e+01 -1.26301722e+03 2 7.56412357e+02 -1.10196323e+02 1.50823012e+03 | 7.56412357e+02 -1.10196323e+02 1.50823012e+03 3 -3.72245330e+02 8.39864087e+02 1.24257708e+03 | -3.72245330e+02 8.39864087e+02 1.24257708e+03 4 -6.98655063e+02 -7.48566176e+02 -1.48778998e+03 | -6.98655063e+02 -7.48566176e+02 -1.48778998e+03 5 3.14488036e+02 1.88984124e+01 -1.26301722e+03 | 3.14488036e+02 1.88984124e+01 -1.26301722e+03 6 7.56412357e+02 -1.10196323e+02 1.50823012e+03 | 7.56412357e+02 -1.10196323e+02 1.50823012e+03 7 -3.72245330e+02 8.39864087e+02 1.24257708e+03 | -3.72245330e+02 8.39864087e+02 1.24257708e+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)) = 14010.730679351565 2^p V(r_1,...,r_N) = 14010.730679351545 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.69341919e+04 -1.55917738e+04 -1.43071613e+04 | -2.69341919e+04 -1.55917738e+04 -1.43071613e+04 1 1.18683270e+04 1.48288796e+04 -8.01665787e+03 | 1.18683270e+04 1.48288796e+04 -8.01665787e+03 2 1.78202890e+04 -4.12356878e+03 1.91953006e+04 | 1.78202890e+04 -4.12356878e+03 1.91953006e+04 3 -2.75442413e+03 4.88646301e+03 3.12851860e+03 | -2.75442413e+03 4.88646301e+03 3.12851860e+03 4 -2.69341919e+04 -1.55917738e+04 -1.43071613e+04 | -2.69341919e+04 -1.55917738e+04 -1.43071613e+04 5 1.18683270e+04 1.48288796e+04 -8.01665787e+03 | 1.18683270e+04 1.48288796e+04 -8.01665787e+03 6 1.78202890e+04 -4.12356878e+03 1.91953006e+04 | 1.78202890e+04 -4.12356878e+03 1.91953006e+04 7 -2.75442413e+03 4.88646301e+03 3.12851860e+03 | -2.75442413e+03 4.88646301e+03 3.12851860e+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)) = 1562241.9136366863 2^p V(r_1,...,r_N) = 1562241.9136367615 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.91805039e+05 -1.65586087e+05 -1.09368754e+05 | -1.91805039e+05 -1.65586087e+05 -1.09368754e+05 1 2.24344281e+05 -1.23873821e+05 -3.27456527e+05 | 2.24344281e+05 -1.23873821e+05 -3.27456527e+05 2 2.18486981e+05 4.05278386e+05 2.98963807e+05 | 2.18486981e+05 4.05278386e+05 2.98963807e+05 3 -2.51026223e+05 -1.15818478e+05 1.37861474e+05 | -2.51026223e+05 -1.15818478e+05 1.37861474e+05 4 -1.91805039e+05 -1.65586087e+05 -1.09368754e+05 | -1.91805039e+05 -1.65586087e+05 -1.09368754e+05 5 2.24344281e+05 -1.23873821e+05 -3.27456527e+05 | 2.24344281e+05 -1.23873821e+05 -3.27456527e+05 6 2.18486981e+05 4.05278386e+05 2.98963807e+05 | 2.18486981e+05 4.05278386e+05 2.98963807e+05 7 -2.51026223e+05 -1.15818478e+05 1.37861474e+05 | -2.51026223e+05 -1.15818478e+05 1.37861474e+05 8 -1.91805039e+05 -1.65586087e+05 -1.09368754e+05 | -1.91805039e+05 -1.65586087e+05 -1.09368754e+05 9 2.24344281e+05 -1.23873821e+05 -3.27456527e+05 | 2.24344281e+05 -1.23873821e+05 -3.27456527e+05 10 2.18486981e+05 4.05278386e+05 2.98963807e+05 | 2.18486981e+05 4.05278386e+05 2.98963807e+05 11 -2.51026223e+05 -1.15818478e+05 1.37861474e+05 | -2.51026223e+05 -1.15818478e+05 1.37861474e+05 12 -1.91805039e+05 -1.65586087e+05 -1.09368754e+05 | -1.91805039e+05 -1.65586087e+05 -1.09368754e+05 13 2.24344281e+05 -1.23873821e+05 -3.27456527e+05 | 2.24344281e+05 -1.23873821e+05 -3.27456527e+05 14 2.18486981e+05 4.05278386e+05 2.98963807e+05 | 2.18486981e+05 4.05278386e+05 2.98963807e+05 15 -2.51026223e+05 -1.15818478e+05 1.37861474e+05 | -2.51026223e+05 -1.15818478e+05 1.37861474e+05 16 -1.91805039e+05 -1.65586087e+05 -1.09368754e+05 | -1.91805039e+05 -1.65586087e+05 -1.09368754e+05 17 2.24344281e+05 -1.23873821e+05 -3.27456527e+05 | 2.24344281e+05 -1.23873821e+05 -3.27456527e+05 18 2.18486981e+05 4.05278386e+05 2.98963807e+05 | 2.18486981e+05 4.05278386e+05 2.98963807e+05 19 -2.51026223e+05 -1.15818478e+05 1.37861474e+05 | -2.51026223e+05 -1.15818478e+05 1.37861474e+05 20 -1.91805039e+05 -1.65586087e+05 -1.09368754e+05 | -1.91805039e+05 -1.65586087e+05 -1.09368754e+05 21 2.24344281e+05 -1.23873821e+05 -3.27456527e+05 | 2.24344281e+05 -1.23873821e+05 -3.27456527e+05 22 2.18486981e+05 4.05278386e+05 2.98963807e+05 | 2.18486981e+05 4.05278386e+05 2.98963807e+05 23 -2.51026223e+05 -1.15818478e+05 1.37861474e+05 | -2.51026223e+05 -1.15818478e+05 1.37861474e+05 24 -1.91805039e+05 -1.65586087e+05 -1.09368754e+05 | -1.91805039e+05 -1.65586087e+05 -1.09368754e+05 25 2.24344281e+05 -1.23873821e+05 -3.27456527e+05 | 2.24344281e+05 -1.23873821e+05 -3.27456527e+05 26 2.18486981e+05 4.05278386e+05 2.98963807e+05 | 2.18486981e+05 4.05278386e+05 2.98963807e+05 27 -2.51026223e+05 -1.15818478e+05 1.37861474e+05 | -2.51026223e+05 -1.15818478e+05 1.37861474e+05 28 -1.91805039e+05 -1.65586087e+05 -1.09368754e+05 | -1.91805039e+05 -1.65586087e+05 -1.09368754e+05 29 2.24344281e+05 -1.23873821e+05 -3.27456527e+05 | 2.24344281e+05 -1.23873821e+05 -3.27456527e+05 30 2.18486981e+05 4.05278386e+05 2.98963807e+05 | 2.18486981e+05 4.05278386e+05 2.98963807e+05 31 -2.51026223e+05 -1.15818478e+05 1.37861474e+05 | -2.51026223e+05 -1.15818478e+05 1.37861474e+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)) = 660767.9233146099 2^p V(r_1,...,r_N) = 660767.9233146119 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.01621129e+05 -4.41365949e+05 -3.54367141e+05 | 2.01621129e+05 -4.41365949e+05 -3.54367141e+05 1 -2.99095614e+05 2.41829509e+05 -8.58398040e+04 | -2.99095614e+05 2.41829509e+05 -8.58398040e+04 2 -7.87006272e+04 -5.51315939e+04 8.83051340e+04 | -7.87006272e+04 -5.51315939e+04 8.83051340e+04 3 1.76175113e+05 2.54668033e+05 3.51901811e+05 | 1.76175113e+05 2.54668033e+05 3.51901811e+05 4 2.01621129e+05 -4.41365949e+05 -3.54367141e+05 | 2.01621129e+05 -4.41365949e+05 -3.54367141e+05 5 -2.99095614e+05 2.41829509e+05 -8.58398040e+04 | -2.99095614e+05 2.41829509e+05 -8.58398040e+04 6 -7.87006272e+04 -5.51315939e+04 8.83051340e+04 | -7.87006272e+04 -5.51315939e+04 8.83051340e+04 7 1.76175113e+05 2.54668033e+05 3.51901811e+05 | 1.76175113e+05 2.54668033e+05 3.51901811e+05 8 2.01621129e+05 -4.41365949e+05 -3.54367141e+05 | 2.01621129e+05 -4.41365949e+05 -3.54367141e+05 9 -2.99095614e+05 2.41829509e+05 -8.58398040e+04 | -2.99095614e+05 2.41829509e+05 -8.58398040e+04 10 -7.87006272e+04 -5.51315939e+04 8.83051340e+04 | -7.87006272e+04 -5.51315939e+04 8.83051340e+04 11 1.76175113e+05 2.54668033e+05 3.51901811e+05 | 1.76175113e+05 2.54668033e+05 3.51901811e+05 12 2.01621129e+05 -4.41365949e+05 -3.54367141e+05 | 2.01621129e+05 -4.41365949e+05 -3.54367141e+05 13 -2.99095614e+05 2.41829509e+05 -8.58398040e+04 | -2.99095614e+05 2.41829509e+05 -8.58398040e+04 14 -7.87006272e+04 -5.51315939e+04 8.83051340e+04 | -7.87006272e+04 -5.51315939e+04 8.83051340e+04 15 1.76175113e+05 2.54668033e+05 3.51901811e+05 | 1.76175113e+05 2.54668033e+05 3.51901811e+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)) = 409249.1395955179 2^p V(r_1,...,r_N) = 409249.1395955132 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.44967753e+04 -1.08396499e+05 -7.11053139e+04 | -2.44967753e+04 -1.08396499e+05 -7.11053139e+04 1 -1.02865226e+05 8.17108702e+04 -7.30206371e+04 | -1.02865226e+05 8.17108702e+04 -7.30206371e+04 2 1.67514958e+05 -1.65018958e+05 5.14825777e+04 | 1.67514958e+05 -1.65018958e+05 5.14825777e+04 3 -4.01529563e+04 1.91704586e+05 9.26433733e+04 | -4.01529563e+04 1.91704586e+05 9.26433733e+04 4 -2.44967753e+04 -1.08396499e+05 -7.11053139e+04 | -2.44967753e+04 -1.08396499e+05 -7.11053139e+04 5 -1.02865226e+05 8.17108702e+04 -7.30206371e+04 | -1.02865226e+05 8.17108702e+04 -7.30206371e+04 6 1.67514958e+05 -1.65018958e+05 5.14825777e+04 | 1.67514958e+05 -1.65018958e+05 5.14825777e+04 7 -4.01529563e+04 1.91704586e+05 9.26433733e+04 | -4.01529563e+04 1.91704586e+05 9.26433733e+04 8 -2.44967753e+04 -1.08396499e+05 -7.11053139e+04 | -2.44967753e+04 -1.08396499e+05 -7.11053139e+04 9 -1.02865226e+05 8.17108702e+04 -7.30206371e+04 | -1.02865226e+05 8.17108702e+04 -7.30206371e+04 10 1.67514958e+05 -1.65018958e+05 5.14825777e+04 | 1.67514958e+05 -1.65018958e+05 5.14825777e+04 11 -4.01529563e+04 1.91704586e+05 9.26433733e+04 | -4.01529563e+04 1.91704586e+05 9.26433733e+04 12 -2.44967753e+04 -1.08396499e+05 -7.11053139e+04 | -2.44967753e+04 -1.08396499e+05 -7.11053139e+04 13 -1.02865226e+05 8.17108702e+04 -7.30206371e+04 | -1.02865226e+05 8.17108702e+04 -7.30206371e+04 14 1.67514958e+05 -1.65018958e+05 5.14825777e+04 | 1.67514958e+05 -1.65018958e+05 5.14825777e+04 15 -4.01529563e+04 1.91704586e+05 9.26433733e+04 | -4.01529563e+04 1.91704586e+05 9.26433733e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1082987.147991103 2^p V(r_1,...,r_N) = 1082987.1479911027 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.50481118e+06 -1.10691675e+06 -9.38727699e+05 | -1.50481118e+06 -1.10691675e+06 -9.38727699e+05 1 3.70514032e+05 1.49797530e+06 -3.61139844e+05 | 3.70514032e+05 1.49797530e+06 -3.61139844e+05 2 5.52879677e+05 -9.67772282e+05 9.27509201e+05 | 5.52879677e+05 -9.67772282e+05 9.27509201e+05 3 5.81417472e+05 5.76713735e+05 3.72358342e+05 | 5.81417472e+05 5.76713735e+05 3.72358342e+05 4 -1.50481118e+06 -1.10691675e+06 -9.38727699e+05 | -1.50481118e+06 -1.10691675e+06 -9.38727699e+05 5 3.70514032e+05 1.49797530e+06 -3.61139844e+05 | 3.70514032e+05 1.49797530e+06 -3.61139844e+05 6 5.52879677e+05 -9.67772282e+05 9.27509201e+05 | 5.52879677e+05 -9.67772282e+05 9.27509201e+05 7 5.81417472e+05 5.76713735e+05 3.72358342e+05 | 5.81417472e+05 5.76713735e+05 3.72358342e+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)) = 1479509.5684272782 2^p V(r_1,...,r_N) = 1479509.5684272868 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.80593506e+05 -8.74760734e+05 -7.02238641e+05 | -3.80593506e+05 -8.74760734e+05 -7.02238641e+05 1 7.13779162e+05 1.43859532e+05 -6.82191603e+05 | 7.13779162e+05 1.43859532e+05 -6.82191603e+05 2 3.26375670e+05 -2.94849111e+05 2.00578851e+05 | 3.26375670e+05 -2.94849111e+05 2.00578851e+05 3 -6.59561326e+05 1.02575031e+06 1.18385139e+06 | -6.59561326e+05 1.02575031e+06 1.18385139e+06 4 -3.80593506e+05 -8.74760734e+05 -7.02238641e+05 | -3.80593506e+05 -8.74760734e+05 -7.02238641e+05 5 7.13779162e+05 1.43859532e+05 -6.82191603e+05 | 7.13779162e+05 1.43859532e+05 -6.82191603e+05 6 3.26375670e+05 -2.94849111e+05 2.00578851e+05 | 3.26375670e+05 -2.94849111e+05 2.00578851e+05 7 -6.59561326e+05 1.02575031e+06 1.18385139e+06 | -6.59561326e+05 1.02575031e+06 1.18385139e+06 8 -3.80593506e+05 -8.74760734e+05 -7.02238641e+05 | -3.80593506e+05 -8.74760734e+05 -7.02238641e+05 9 7.13779162e+05 1.43859532e+05 -6.82191603e+05 | 7.13779162e+05 1.43859532e+05 -6.82191603e+05 10 3.26375670e+05 -2.94849111e+05 2.00578851e+05 | 3.26375670e+05 -2.94849111e+05 2.00578851e+05 11 -6.59561326e+05 1.02575031e+06 1.18385139e+06 | -6.59561326e+05 1.02575031e+06 1.18385139e+06 12 -3.80593506e+05 -8.74760734e+05 -7.02238641e+05 | -3.80593506e+05 -8.74760734e+05 -7.02238641e+05 13 7.13779162e+05 1.43859532e+05 -6.82191603e+05 | 7.13779162e+05 1.43859532e+05 -6.82191603e+05 14 3.26375670e+05 -2.94849111e+05 2.00578851e+05 | 3.26375670e+05 -2.94849111e+05 2.00578851e+05 15 -6.59561326e+05 1.02575031e+06 1.18385139e+06 | -6.59561326e+05 1.02575031e+06 1.18385139e+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)) = 1083901.5648312254 2^p V(r_1,...,r_N) = 1083901.5648312264 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.79560351e+06 1.64217245e+06 -6.19847408e+05 | -1.79560351e+06 1.64217245e+06 -6.19847408e+05 1 1.69420338e+06 -1.65592185e+06 -6.60179331e+05 | 1.69420338e+06 -1.65592185e+06 -6.60179331e+05 2 5.66925085e+05 6.32519598e+05 6.63705576e+05 | 5.66925085e+05 6.32519598e+05 6.63705576e+05 3 -4.65524958e+05 -6.18770206e+05 6.16321164e+05 | -4.65524958e+05 -6.18770206e+05 6.16321164e+05 4 -1.79560351e+06 1.64217245e+06 -6.19847408e+05 | -1.79560351e+06 1.64217245e+06 -6.19847408e+05 5 1.69420338e+06 -1.65592185e+06 -6.60179331e+05 | 1.69420338e+06 -1.65592185e+06 -6.60179331e+05 6 5.66925085e+05 6.32519598e+05 6.63705576e+05 | 5.66925085e+05 6.32519598e+05 6.63705576e+05 7 -4.65524958e+05 -6.18770206e+05 6.16321164e+05 | -4.65524958e+05 -6.18770206e+05 6.16321164e+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)) = 1078310.2757034337 2^p V(r_1,...,r_N) = 1078310.275703434 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.32308568e+06 -4.58882960e+05 -1.31858108e+06 | -1.32308568e+06 -4.58882960e+05 -1.31858108e+06 1 5.36802631e+05 4.78339752e+05 -5.89455007e+05 | 5.36802631e+05 4.78339752e+05 -5.89455007e+05 2 1.80964061e+06 -9.62995614e+05 1.20856721e+06 | 1.80964061e+06 -9.62995614e+05 1.20856721e+06 3 -1.02335756e+06 9.43538822e+05 6.99468884e+05 | -1.02335756e+06 9.43538822e+05 6.99468884e+05 4 -1.32308568e+06 -4.58882960e+05 -1.31858108e+06 | -1.32308568e+06 -4.58882960e+05 -1.31858108e+06 5 5.36802631e+05 4.78339752e+05 -5.89455007e+05 | 5.36802631e+05 4.78339752e+05 -5.89455007e+05 6 1.80964061e+06 -9.62995614e+05 1.20856721e+06 | 1.80964061e+06 -9.62995614e+05 1.20856721e+06 7 -1.02335756e+06 9.43538822e+05 6.99468884e+05 | -1.02335756e+06 9.43538822e+05 6.99468884e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = -144.06755762629734 2^p V(r_1,...,r_N) = -144.06755762629712 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.39314192e+00 -1.42653518e+00 -6.34045767e+00 | 1.39314192e+00 -1.42653518e+00 -6.34045767e+00 1 2.04272440e+00 -2.23841915e-01 -1.78379222e+00 | 2.04272440e+00 -2.23841915e-01 -1.78379222e+00 2 -2.62472379e+00 2.65042453e+00 3.92911972e+00 | -2.62472379e+00 2.65042453e+00 3.92911972e+00 3 -8.11142521e-01 -1.00004743e+00 4.19513016e+00 | -8.11142521e-01 -1.00004743e+00 4.19513016e+00 4 1.39314192e+00 -1.42653518e+00 -6.34045767e+00 | 1.39314192e+00 -1.42653518e+00 -6.34045767e+00 5 2.04272440e+00 -2.23841915e-01 -1.78379222e+00 | 2.04272440e+00 -2.23841915e-01 -1.78379222e+00 6 -2.62472379e+00 2.65042453e+00 3.92911972e+00 | -2.62472379e+00 2.65042453e+00 3.92911972e+00 7 -8.11142521e-01 -1.00004743e+00 4.19513016e+00 | -8.11142521e-01 -1.00004743e+00 4.19513016e+00 8 1.39314192e+00 -1.42653518e+00 -6.34045767e+00 | 1.39314192e+00 -1.42653518e+00 -6.34045767e+00 9 2.04272440e+00 -2.23841915e-01 -1.78379222e+00 | 2.04272440e+00 -2.23841915e-01 -1.78379222e+00 10 -2.62472379e+00 2.65042453e+00 3.92911972e+00 | -2.62472379e+00 2.65042453e+00 3.92911972e+00 11 -8.11142521e-01 -1.00004743e+00 4.19513016e+00 | -8.11142521e-01 -1.00004743e+00 4.19513016e+00 12 1.39314192e+00 -1.42653518e+00 -6.34045767e+00 | 1.39314192e+00 -1.42653518e+00 -6.34045767e+00 13 2.04272440e+00 -2.23841915e-01 -1.78379222e+00 | 2.04272440e+00 -2.23841915e-01 -1.78379222e+00 14 -2.62472379e+00 2.65042453e+00 3.92911972e+00 | -2.62472379e+00 2.65042453e+00 3.92911972e+00 15 -8.11142521e-01 -1.00004743e+00 4.19513016e+00 | -8.11142521e-01 -1.00004743e+00 4.19513016e+00 16 1.39314192e+00 -1.42653518e+00 -6.34045767e+00 | 1.39314192e+00 -1.42653518e+00 -6.34045767e+00 17 2.04272440e+00 -2.23841915e-01 -1.78379222e+00 | 2.04272440e+00 -2.23841915e-01 -1.78379222e+00 18 -2.62472379e+00 2.65042453e+00 3.92911972e+00 | -2.62472379e+00 2.65042453e+00 3.92911972e+00 19 -8.11142521e-01 -1.00004743e+00 4.19513016e+00 | -8.11142521e-01 -1.00004743e+00 4.19513016e+00 20 1.39314192e+00 -1.42653518e+00 -6.34045767e+00 | 1.39314192e+00 -1.42653518e+00 -6.34045767e+00 21 2.04272440e+00 -2.23841915e-01 -1.78379222e+00 | 2.04272440e+00 -2.23841915e-01 -1.78379222e+00 22 -2.62472379e+00 2.65042453e+00 3.92911972e+00 | -2.62472379e+00 2.65042453e+00 3.92911972e+00 23 -8.11142521e-01 -1.00004743e+00 4.19513016e+00 | -8.11142521e-01 -1.00004743e+00 4.19513016e+00 24 1.39314192e+00 -1.42653518e+00 -6.34045767e+00 | 1.39314192e+00 -1.42653518e+00 -6.34045767e+00 25 2.04272440e+00 -2.23841915e-01 -1.78379222e+00 | 2.04272440e+00 -2.23841915e-01 -1.78379222e+00 26 -2.62472379e+00 2.65042453e+00 3.92911972e+00 | -2.62472379e+00 2.65042453e+00 3.92911972e+00 27 -8.11142521e-01 -1.00004743e+00 4.19513016e+00 | -8.11142521e-01 -1.00004743e+00 4.19513016e+00 28 1.39314192e+00 -1.42653518e+00 -6.34045767e+00 | 1.39314192e+00 -1.42653518e+00 -6.34045767e+00 29 2.04272440e+00 -2.23841915e-01 -1.78379222e+00 | 2.04272440e+00 -2.23841915e-01 -1.78379222e+00 30 -2.62472379e+00 2.65042453e+00 3.92911972e+00 | -2.62472379e+00 2.65042453e+00 3.92911972e+00 31 -8.11142521e-01 -1.00004743e+00 4.19513016e+00 | -8.11142521e-01 -1.00004743e+00 4.19513016e+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)) = -47.299927537993455 2^p V(r_1,...,r_N) = -47.299927537993526 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.18950835e+00 -1.76362946e+00 5.25836528e+00 | -3.18950835e+00 -1.76362946e+00 5.25836528e+00 1 3.46195603e+00 3.90162017e+00 7.03860110e+00 | 3.46195603e+00 3.90162017e+00 7.03860110e+00 2 2.15701191e+00 -3.32846360e+00 -6.72996459e+00 | 2.15701191e+00 -3.32846360e+00 -6.72996459e+00 3 -2.42945959e+00 1.19047289e+00 -5.56700179e+00 | -2.42945959e+00 1.19047289e+00 -5.56700179e+00 4 -3.18950835e+00 -1.76362946e+00 5.25836528e+00 | -3.18950835e+00 -1.76362946e+00 5.25836528e+00 5 3.46195603e+00 3.90162017e+00 7.03860110e+00 | 3.46195603e+00 3.90162017e+00 7.03860110e+00 6 2.15701191e+00 -3.32846360e+00 -6.72996459e+00 | 2.15701191e+00 -3.32846360e+00 -6.72996459e+00 7 -2.42945959e+00 1.19047289e+00 -5.56700179e+00 | -2.42945959e+00 1.19047289e+00 -5.56700179e+00 8 -3.18950835e+00 -1.76362946e+00 5.25836528e+00 | -3.18950835e+00 -1.76362946e+00 5.25836528e+00 9 3.46195603e+00 3.90162017e+00 7.03860110e+00 | 3.46195603e+00 3.90162017e+00 7.03860110e+00 10 2.15701191e+00 -3.32846360e+00 -6.72996459e+00 | 2.15701191e+00 -3.32846360e+00 -6.72996459e+00 11 -2.42945959e+00 1.19047289e+00 -5.56700179e+00 | -2.42945959e+00 1.19047289e+00 -5.56700179e+00 12 -3.18950835e+00 -1.76362946e+00 5.25836528e+00 | -3.18950835e+00 -1.76362946e+00 5.25836528e+00 13 3.46195603e+00 3.90162017e+00 7.03860110e+00 | 3.46195603e+00 3.90162017e+00 7.03860110e+00 14 2.15701191e+00 -3.32846360e+00 -6.72996459e+00 | 2.15701191e+00 -3.32846360e+00 -6.72996459e+00 15 -2.42945959e+00 1.19047289e+00 -5.56700179e+00 | -2.42945959e+00 1.19047289e+00 -5.56700179e+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)) = -68.68091693270017 2^p V(r_1,...,r_N) = -68.6809169327004 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.74240489e-01 9.53514954e+00 1.16485283e+00 | 1.74240489e-01 9.53514954e+00 1.16485283e+00 1 -6.35952717e+00 -7.83093495e+00 -3.23633330e+00 | -6.35952717e+00 -7.83093495e+00 -3.23633330e+00 2 4.60075068e+00 7.63447524e+00 -2.02625536e+00 | 4.60075068e+00 7.63447524e+00 -2.02625536e+00 3 1.58453601e+00 -9.33868983e+00 4.09773583e+00 | 1.58453601e+00 -9.33868983e+00 4.09773583e+00 4 1.74240489e-01 9.53514954e+00 1.16485283e+00 | 1.74240489e-01 9.53514954e+00 1.16485283e+00 5 -6.35952717e+00 -7.83093495e+00 -3.23633330e+00 | -6.35952717e+00 -7.83093495e+00 -3.23633330e+00 6 4.60075068e+00 7.63447524e+00 -2.02625536e+00 | 4.60075068e+00 7.63447524e+00 -2.02625536e+00 7 1.58453601e+00 -9.33868983e+00 4.09773583e+00 | 1.58453601e+00 -9.33868983e+00 4.09773583e+00 8 1.74240489e-01 9.53514954e+00 1.16485283e+00 | 1.74240489e-01 9.53514954e+00 1.16485283e+00 9 -6.35952717e+00 -7.83093495e+00 -3.23633330e+00 | -6.35952717e+00 -7.83093495e+00 -3.23633330e+00 10 4.60075068e+00 7.63447524e+00 -2.02625536e+00 | 4.60075068e+00 7.63447524e+00 -2.02625536e+00 11 1.58453601e+00 -9.33868983e+00 4.09773583e+00 | 1.58453601e+00 -9.33868983e+00 4.09773583e+00 12 1.74240489e-01 9.53514954e+00 1.16485283e+00 | 1.74240489e-01 9.53514954e+00 1.16485283e+00 13 -6.35952717e+00 -7.83093495e+00 -3.23633330e+00 | -6.35952717e+00 -7.83093495e+00 -3.23633330e+00 14 4.60075068e+00 7.63447524e+00 -2.02625536e+00 | 4.60075068e+00 7.63447524e+00 -2.02625536e+00 15 1.58453601e+00 -9.33868983e+00 4.09773583e+00 | 1.58453601e+00 -9.33868983e+00 4.09773583e+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)) = -35.24445182261437 2^p V(r_1,...,r_N) = -35.24445182261438 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.70568301e+00 1.24647156e+01 1.41601307e+01 | -8.70568301e+00 1.24647156e+01 1.41601307e+01 1 6.33679386e+00 -1.28536777e+01 8.72572126e+00 | 6.33679386e+00 -1.28536777e+01 8.72572126e+00 2 8.97779322e+00 1.06097608e+01 -1.09090145e+01 | 8.97779322e+00 1.06097608e+01 -1.09090145e+01 3 -6.60890407e+00 -1.02207987e+01 -1.19768375e+01 | -6.60890407e+00 -1.02207987e+01 -1.19768375e+01 4 -8.70568301e+00 1.24647156e+01 1.41601307e+01 | -8.70568301e+00 1.24647156e+01 1.41601307e+01 5 6.33679386e+00 -1.28536777e+01 8.72572126e+00 | 6.33679386e+00 -1.28536777e+01 8.72572126e+00 6 8.97779322e+00 1.06097608e+01 -1.09090145e+01 | 8.97779322e+00 1.06097608e+01 -1.09090145e+01 7 -6.60890407e+00 -1.02207987e+01 -1.19768375e+01 | -6.60890407e+00 -1.02207987e+01 -1.19768375e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -42.43668388800002 2^p V(r_1,...,r_N) = -42.43668388800011 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.36742310e+00 -2.00443846e+00 -1.26478183e+00 | 4.36742310e+00 -2.00443846e+00 -1.26478183e+00 1 -4.41545072e+00 4.64455434e+00 -3.59895550e+00 | -4.41545072e+00 4.64455434e+00 -3.59895550e+00 2 -4.24114536e+00 -4.83992008e+00 3.43936698e+00 | -4.24114536e+00 -4.83992008e+00 3.43936698e+00 3 4.28917299e+00 2.19980420e+00 1.42437035e+00 | 4.28917299e+00 2.19980420e+00 1.42437035e+00 4 4.36742310e+00 -2.00443846e+00 -1.26478183e+00 | 4.36742310e+00 -2.00443846e+00 -1.26478183e+00 5 -4.41545072e+00 4.64455434e+00 -3.59895550e+00 | -4.41545072e+00 4.64455434e+00 -3.59895550e+00 6 -4.24114536e+00 -4.83992008e+00 3.43936698e+00 | -4.24114536e+00 -4.83992008e+00 3.43936698e+00 7 4.28917299e+00 2.19980420e+00 1.42437035e+00 | 4.28917299e+00 2.19980420e+00 1.42437035e+00 8 4.36742310e+00 -2.00443846e+00 -1.26478183e+00 | 4.36742310e+00 -2.00443846e+00 -1.26478183e+00 9 -4.41545072e+00 4.64455434e+00 -3.59895550e+00 | -4.41545072e+00 4.64455434e+00 -3.59895550e+00 10 -4.24114536e+00 -4.83992008e+00 3.43936698e+00 | -4.24114536e+00 -4.83992008e+00 3.43936698e+00 11 4.28917299e+00 2.19980420e+00 1.42437035e+00 | 4.28917299e+00 2.19980420e+00 1.42437035e+00 12 4.36742310e+00 -2.00443846e+00 -1.26478183e+00 | 4.36742310e+00 -2.00443846e+00 -1.26478183e+00 13 -4.41545072e+00 4.64455434e+00 -3.59895550e+00 | -4.41545072e+00 4.64455434e+00 -3.59895550e+00 14 -4.24114536e+00 -4.83992008e+00 3.43936698e+00 | -4.24114536e+00 -4.83992008e+00 3.43936698e+00 15 4.28917299e+00 2.19980420e+00 1.42437035e+00 | 4.28917299e+00 2.19980420e+00 1.42437035e+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)) = -22.969585777186005 2^p V(r_1,...,r_N) = -22.96958577718599 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.82607923e+00 -1.33116508e+00 7.46851732e+00 | 9.82607923e+00 -1.33116508e+00 7.46851732e+00 1 -6.65207767e+00 5.51021644e+00 6.66083475e+00 | -6.65207767e+00 5.51021644e+00 6.66083475e+00 2 -7.77056381e+00 -3.12129226e+00 -9.53081548e+00 | -7.77056381e+00 -3.12129226e+00 -9.53081548e+00 3 4.59656225e+00 -1.05775909e+00 -4.59853659e+00 | 4.59656225e+00 -1.05775909e+00 -4.59853659e+00 4 9.82607923e+00 -1.33116508e+00 7.46851732e+00 | 9.82607923e+00 -1.33116508e+00 7.46851732e+00 5 -6.65207767e+00 5.51021644e+00 6.66083475e+00 | -6.65207767e+00 5.51021644e+00 6.66083475e+00 6 -7.77056381e+00 -3.12129226e+00 -9.53081548e+00 | -7.77056381e+00 -3.12129226e+00 -9.53081548e+00 7 4.59656225e+00 -1.05775909e+00 -4.59853659e+00 | 4.59656225e+00 -1.05775909e+00 -4.59853659e+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)) = -17.6750176096695 2^p V(r_1,...,r_N) = -17.6750176096695 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.82765265e+00 5.30538647e+00 4.00881930e+00 | 5.82765265e+00 5.30538647e+00 4.00881930e+00 1 -5.31887738e+00 -4.27209806e+00 2.91943285e+00 | -5.31887738e+00 -4.27209806e+00 2.91943285e+00 2 -6.11198913e+00 4.98270385e+00 -3.24998875e+00 | -6.11198913e+00 4.98270385e+00 -3.24998875e+00 3 5.60321386e+00 -6.01599225e+00 -3.67826340e+00 | 5.60321386e+00 -6.01599225e+00 -3.67826340e+00 4 5.82765265e+00 5.30538647e+00 4.00881930e+00 | 5.82765265e+00 5.30538647e+00 4.00881930e+00 5 -5.31887738e+00 -4.27209806e+00 2.91943285e+00 | -5.31887738e+00 -4.27209806e+00 2.91943285e+00 6 -6.11198913e+00 4.98270385e+00 -3.24998875e+00 | -6.11198913e+00 4.98270385e+00 -3.24998875e+00 7 5.60321386e+00 -6.01599225e+00 -3.67826340e+00 | 5.60321386e+00 -6.01599225e+00 -3.67826340e+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)) = 2222.0532027946156 2^p V(r_1,...,r_N) = 2222.05320279446 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.55148011e+02 -7.66887866e+02 -7.16280993e+02 | -1.55148011e+02 -7.66887866e+02 -7.16280993e+02 1 5.98103837e+02 4.19195032e+02 -2.61335874e+02 | 5.98103837e+02 4.19195032e+02 -2.61335874e+02 2 6.09819703e+01 -1.25448145e+02 9.29258924e+01 | 6.09819703e+01 -1.25448145e+02 9.29258924e+01 3 -5.03937796e+02 4.73140979e+02 8.84690974e+02 | -5.03937796e+02 4.73140979e+02 8.84690974e+02 4 -1.55148011e+02 -7.66887866e+02 -7.16280993e+02 | -1.55148011e+02 -7.66887866e+02 -7.16280993e+02 5 5.98103837e+02 4.19195032e+02 -2.61335874e+02 | 5.98103837e+02 4.19195032e+02 -2.61335874e+02 6 6.09819703e+01 -1.25448145e+02 9.29258924e+01 | 6.09819703e+01 -1.25448145e+02 9.29258924e+01 7 -5.03937796e+02 4.73140979e+02 8.84690974e+02 | -5.03937796e+02 4.73140979e+02 8.84690974e+02 8 -1.55148011e+02 -7.66887866e+02 -7.16280993e+02 | -1.55148011e+02 -7.66887866e+02 -7.16280993e+02 9 5.98103837e+02 4.19195032e+02 -2.61335874e+02 | 5.98103837e+02 4.19195032e+02 -2.61335874e+02 10 6.09819703e+01 -1.25448145e+02 9.29258924e+01 | 6.09819703e+01 -1.25448145e+02 9.29258924e+01 11 -5.03937796e+02 4.73140979e+02 8.84690974e+02 | -5.03937796e+02 4.73140979e+02 8.84690974e+02 12 -1.55148011e+02 -7.66887866e+02 -7.16280993e+02 | -1.55148011e+02 -7.66887866e+02 -7.16280993e+02 13 5.98103837e+02 4.19195032e+02 -2.61335874e+02 | 5.98103837e+02 4.19195032e+02 -2.61335874e+02 14 6.09819703e+01 -1.25448145e+02 9.29258924e+01 | 6.09819703e+01 -1.25448145e+02 9.29258924e+01 15 -5.03937796e+02 4.73140979e+02 8.84690974e+02 | -5.03937796e+02 4.73140979e+02 8.84690974e+02 16 -1.55148011e+02 -7.66887866e+02 -7.16280993e+02 | -1.55148011e+02 -7.66887866e+02 -7.16280993e+02 17 5.98103837e+02 4.19195032e+02 -2.61335874e+02 | 5.98103837e+02 4.19195032e+02 -2.61335874e+02 18 6.09819703e+01 -1.25448145e+02 9.29258924e+01 | 6.09819703e+01 -1.25448145e+02 9.29258924e+01 19 -5.03937796e+02 4.73140979e+02 8.84690974e+02 | -5.03937796e+02 4.73140979e+02 8.84690974e+02 20 -1.55148011e+02 -7.66887866e+02 -7.16280993e+02 | -1.55148011e+02 -7.66887866e+02 -7.16280993e+02 21 5.98103837e+02 4.19195032e+02 -2.61335874e+02 | 5.98103837e+02 4.19195032e+02 -2.61335874e+02 22 6.09819703e+01 -1.25448145e+02 9.29258924e+01 | 6.09819703e+01 -1.25448145e+02 9.29258924e+01 23 -5.03937796e+02 4.73140979e+02 8.84690974e+02 | -5.03937796e+02 4.73140979e+02 8.84690974e+02 24 -1.55148011e+02 -7.66887866e+02 -7.16280993e+02 | -1.55148011e+02 -7.66887866e+02 -7.16280993e+02 25 5.98103837e+02 4.19195032e+02 -2.61335874e+02 | 5.98103837e+02 4.19195032e+02 -2.61335874e+02 26 6.09819703e+01 -1.25448145e+02 9.29258924e+01 | 6.09819703e+01 -1.25448145e+02 9.29258924e+01 27 -5.03937796e+02 4.73140979e+02 8.84690974e+02 | -5.03937796e+02 4.73140979e+02 8.84690974e+02 28 -1.55148011e+02 -7.66887866e+02 -7.16280993e+02 | -1.55148011e+02 -7.66887866e+02 -7.16280993e+02 29 5.98103837e+02 4.19195032e+02 -2.61335874e+02 | 5.98103837e+02 4.19195032e+02 -2.61335874e+02 30 6.09819703e+01 -1.25448145e+02 9.29258924e+01 | 6.09819703e+01 -1.25448145e+02 9.29258924e+01 31 -5.03937796e+02 4.73140979e+02 8.84690974e+02 | -5.03937796e+02 4.73140979e+02 8.84690974e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 257.6711649411612 2^p V(r_1,...,r_N) = 257.6711649411639 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.64108013e+01 7.08737971e+01 -4.50885843e+01 | 5.64108013e+01 7.08737971e+01 -4.50885843e+01 1 -8.38907531e+01 -1.15292036e+02 -1.31173806e+02 | -8.38907531e+01 -1.15292036e+02 -1.31173806e+02 2 -1.91971212e+01 9.58357965e+01 1.01189535e+02 | -1.91971212e+01 9.58357965e+01 1.01189535e+02 3 4.66770730e+01 -5.14175574e+01 7.50728551e+01 | 4.66770730e+01 -5.14175574e+01 7.50728551e+01 4 5.64108013e+01 7.08737971e+01 -4.50885843e+01 | 5.64108013e+01 7.08737971e+01 -4.50885843e+01 5 -8.38907531e+01 -1.15292036e+02 -1.31173806e+02 | -8.38907531e+01 -1.15292036e+02 -1.31173806e+02 6 -1.91971212e+01 9.58357965e+01 1.01189535e+02 | -1.91971212e+01 9.58357965e+01 1.01189535e+02 7 4.66770730e+01 -5.14175574e+01 7.50728551e+01 | 4.66770730e+01 -5.14175574e+01 7.50728551e+01 8 5.64108013e+01 7.08737971e+01 -4.50885843e+01 | 5.64108013e+01 7.08737971e+01 -4.50885843e+01 9 -8.38907531e+01 -1.15292036e+02 -1.31173806e+02 | -8.38907531e+01 -1.15292036e+02 -1.31173806e+02 10 -1.91971212e+01 9.58357965e+01 1.01189535e+02 | -1.91971212e+01 9.58357965e+01 1.01189535e+02 11 4.66770730e+01 -5.14175574e+01 7.50728551e+01 | 4.66770730e+01 -5.14175574e+01 7.50728551e+01 12 5.64108013e+01 7.08737971e+01 -4.50885843e+01 | 5.64108013e+01 7.08737971e+01 -4.50885843e+01 13 -8.38907531e+01 -1.15292036e+02 -1.31173806e+02 | -8.38907531e+01 -1.15292036e+02 -1.31173806e+02 14 -1.91971212e+01 9.58357965e+01 1.01189535e+02 | -1.91971212e+01 9.58357965e+01 1.01189535e+02 15 4.66770730e+01 -5.14175574e+01 7.50728551e+01 | 4.66770730e+01 -5.14175574e+01 7.50728551e+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)) = 238.75851962172325 2^p V(r_1,...,r_N) = 238.75851962172598 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.10168891e+02 -3.95362875e+01 7.63147247e+01 | 1.10168891e+02 -3.95362875e+01 7.63147247e+01 1 -8.23626479e+01 3.30984174e+01 -6.80191623e+01 | -8.23626479e+01 3.30984174e+01 -6.80191623e+01 2 -1.21418607e+02 -4.69863004e+01 -9.54405365e+01 | -1.21418607e+02 -4.69863004e+01 -9.54405365e+01 3 9.36123637e+01 5.34241705e+01 8.71449741e+01 | 9.36123637e+01 5.34241705e+01 8.71449741e+01 4 1.10168891e+02 -3.95362875e+01 7.63147247e+01 | 1.10168891e+02 -3.95362875e+01 7.63147247e+01 5 -8.23626479e+01 3.30984174e+01 -6.80191623e+01 | -8.23626479e+01 3.30984174e+01 -6.80191623e+01 6 -1.21418607e+02 -4.69863004e+01 -9.54405365e+01 | -1.21418607e+02 -4.69863004e+01 -9.54405365e+01 7 9.36123637e+01 5.34241705e+01 8.71449741e+01 | 9.36123637e+01 5.34241705e+01 8.71449741e+01 8 1.10168891e+02 -3.95362875e+01 7.63147247e+01 | 1.10168891e+02 -3.95362875e+01 7.63147247e+01 9 -8.23626479e+01 3.30984174e+01 -6.80191623e+01 | -8.23626479e+01 3.30984174e+01 -6.80191623e+01 10 -1.21418607e+02 -4.69863004e+01 -9.54405365e+01 | -1.21418607e+02 -4.69863004e+01 -9.54405365e+01 11 9.36123637e+01 5.34241705e+01 8.71449741e+01 | 9.36123637e+01 5.34241705e+01 8.71449741e+01 12 1.10168891e+02 -3.95362875e+01 7.63147247e+01 | 1.10168891e+02 -3.95362875e+01 7.63147247e+01 13 -8.23626479e+01 3.30984174e+01 -6.80191623e+01 | -8.23626479e+01 3.30984174e+01 -6.80191623e+01 14 -1.21418607e+02 -4.69863004e+01 -9.54405365e+01 | -1.21418607e+02 -4.69863004e+01 -9.54405365e+01 15 9.36123637e+01 5.34241705e+01 8.71449741e+01 | 9.36123637e+01 5.34241705e+01 8.71449741e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 76.47388557787288 2^p V(r_1,...,r_N) = 76.47388557787289 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.49861842e+01 -3.79542492e+01 -4.27516689e+01 | 1.49861842e+01 -3.79542492e+01 -4.27516689e+01 1 -1.37180370e+01 2.80807085e+01 -1.43236867e+01 | -1.37180370e+01 2.80807085e+01 -1.43236867e+01 2 -1.04291684e+02 -1.14838556e+02 1.83745006e+01 | -1.04291684e+02 -1.14838556e+02 1.83745006e+01 3 1.03023536e+02 1.24712096e+02 3.87008550e+01 | 1.03023536e+02 1.24712096e+02 3.87008550e+01 4 1.49861842e+01 -3.79542492e+01 -4.27516689e+01 | 1.49861842e+01 -3.79542492e+01 -4.27516689e+01 5 -1.37180370e+01 2.80807085e+01 -1.43236867e+01 | -1.37180370e+01 2.80807085e+01 -1.43236867e+01 6 -1.04291684e+02 -1.14838556e+02 1.83745006e+01 | -1.04291684e+02 -1.14838556e+02 1.83745006e+01 7 1.03023536e+02 1.24712096e+02 3.87008550e+01 | 1.03023536e+02 1.24712096e+02 3.87008550e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 268.2875495714995 2^p V(r_1,...,r_N) = 268.2875495715026 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.40273132e+01 -3.26976177e+01 1.09048270e+02 | -4.40273132e+01 -3.26976177e+01 1.09048270e+02 1 6.95055202e+01 -6.95272354e+01 -2.35345777e+01 | 6.95055202e+01 -6.95272354e+01 -2.35345777e+01 2 2.96036153e+01 5.77714964e+01 6.00617791e+01 | 2.96036153e+01 5.77714964e+01 6.00617791e+01 3 -5.50818223e+01 4.44533568e+01 -1.45575471e+02 | -5.50818223e+01 4.44533568e+01 -1.45575471e+02 4 -4.40273132e+01 -3.26976177e+01 1.09048270e+02 | -4.40273132e+01 -3.26976177e+01 1.09048270e+02 5 6.95055202e+01 -6.95272354e+01 -2.35345777e+01 | 6.95055202e+01 -6.95272354e+01 -2.35345777e+01 6 2.96036153e+01 5.77714964e+01 6.00617791e+01 | 2.96036153e+01 5.77714964e+01 6.00617791e+01 7 -5.50818223e+01 4.44533568e+01 -1.45575471e+02 | -5.50818223e+01 4.44533568e+01 -1.45575471e+02 8 -4.40273132e+01 -3.26976177e+01 1.09048270e+02 | -4.40273132e+01 -3.26976177e+01 1.09048270e+02 9 6.95055202e+01 -6.95272354e+01 -2.35345777e+01 | 6.95055202e+01 -6.95272354e+01 -2.35345777e+01 10 2.96036153e+01 5.77714964e+01 6.00617791e+01 | 2.96036153e+01 5.77714964e+01 6.00617791e+01 11 -5.50818223e+01 4.44533568e+01 -1.45575471e+02 | -5.50818223e+01 4.44533568e+01 -1.45575471e+02 12 -4.40273132e+01 -3.26976177e+01 1.09048270e+02 | -4.40273132e+01 -3.26976177e+01 1.09048270e+02 13 6.95055202e+01 -6.95272354e+01 -2.35345777e+01 | 6.95055202e+01 -6.95272354e+01 -2.35345777e+01 14 2.96036153e+01 5.77714964e+01 6.00617791e+01 | 2.96036153e+01 5.77714964e+01 6.00617791e+01 15 -5.50818223e+01 4.44533568e+01 -1.45575471e+02 | -5.50818223e+01 4.44533568e+01 -1.45575471e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 68.97441738730117 2^p V(r_1,...,r_N) = 68.97441738730112 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.47222470e+01 -3.42775019e+01 -4.18152466e+01 | -3.47222470e+01 -3.42775019e+01 -4.18152466e+01 1 4.67665698e+01 4.53493530e+01 -4.78247380e+01 | 4.67665698e+01 4.53493530e+01 -4.78247380e+01 2 5.48092560e+01 -6.65421408e+01 5.61203145e+01 | 5.48092560e+01 -6.65421408e+01 5.61203145e+01 3 -6.68535788e+01 5.54702897e+01 3.35196702e+01 | -6.68535788e+01 5.54702897e+01 3.35196702e+01 4 -3.47222470e+01 -3.42775019e+01 -4.18152466e+01 | -3.47222470e+01 -3.42775019e+01 -4.18152466e+01 5 4.67665698e+01 4.53493530e+01 -4.78247380e+01 | 4.67665698e+01 4.53493530e+01 -4.78247380e+01 6 5.48092560e+01 -6.65421408e+01 5.61203145e+01 | 5.48092560e+01 -6.65421408e+01 5.61203145e+01 7 -6.68535788e+01 5.54702897e+01 3.35196702e+01 | -6.68535788e+01 5.54702897e+01 3.35196702e+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)) = 84.14105576677197 2^p V(r_1,...,r_N) = 84.14105576677204 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.90575697e+01 -7.84743471e+01 8.83139223e+01 | -7.90575697e+01 -7.84743471e+01 8.83139223e+01 1 4.64499699e+01 4.84896049e+01 4.36878866e+01 | 4.64499699e+01 4.84896049e+01 4.36878866e+01 2 7.67114613e+01 -3.76946331e+01 -6.15867064e+01 | 7.67114613e+01 -3.76946331e+01 -6.15867064e+01 3 -4.41038615e+01 6.76793753e+01 -7.04151025e+01 | -4.41038615e+01 6.76793753e+01 -7.04151025e+01 4 -7.90575697e+01 -7.84743471e+01 8.83139223e+01 | -7.90575697e+01 -7.84743471e+01 8.83139223e+01 5 4.64499699e+01 4.84896049e+01 4.36878866e+01 | 4.64499699e+01 4.84896049e+01 4.36878866e+01 6 7.67114613e+01 -3.76946331e+01 -6.15867064e+01 | 7.67114613e+01 -3.76946331e+01 -6.15867064e+01 7 -4.41038615e+01 6.76793753e+01 -7.04151025e+01 | -4.41038615e+01 6.76793753e+01 -7.04151025e+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)) = 102887.29396033958 2^p V(r_1,...,r_N) = 102887.29396033255 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.07625862e+04 -1.12943219e+04 -2.78931183e+04 | 3.07625862e+04 -1.12943219e+04 -2.78931183e+04 1 -6.47381167e+03 1.34796591e+04 -1.59739638e+04 | -6.47381167e+03 1.34796591e+04 -1.59739638e+04 2 -3.45548025e+04 -1.40641574e+04 3.82821566e+04 | -3.45548025e+04 -1.40641574e+04 3.82821566e+04 3 1.02660280e+04 1.18788201e+04 5.58492548e+03 | 1.02660280e+04 1.18788201e+04 5.58492548e+03 4 3.07625862e+04 -1.12943219e+04 -2.78931183e+04 | 3.07625862e+04 -1.12943219e+04 -2.78931183e+04 5 -6.47381167e+03 1.34796591e+04 -1.59739638e+04 | -6.47381167e+03 1.34796591e+04 -1.59739638e+04 6 -3.45548025e+04 -1.40641574e+04 3.82821566e+04 | -3.45548025e+04 -1.40641574e+04 3.82821566e+04 7 1.02660280e+04 1.18788201e+04 5.58492548e+03 | 1.02660280e+04 1.18788201e+04 5.58492548e+03 8 3.07625862e+04 -1.12943219e+04 -2.78931183e+04 | 3.07625862e+04 -1.12943219e+04 -2.78931183e+04 9 -6.47381167e+03 1.34796591e+04 -1.59739638e+04 | -6.47381167e+03 1.34796591e+04 -1.59739638e+04 10 -3.45548025e+04 -1.40641574e+04 3.82821566e+04 | -3.45548025e+04 -1.40641574e+04 3.82821566e+04 11 1.02660280e+04 1.18788201e+04 5.58492548e+03 | 1.02660280e+04 1.18788201e+04 5.58492548e+03 12 3.07625862e+04 -1.12943219e+04 -2.78931183e+04 | 3.07625862e+04 -1.12943219e+04 -2.78931183e+04 13 -6.47381167e+03 1.34796591e+04 -1.59739638e+04 | -6.47381167e+03 1.34796591e+04 -1.59739638e+04 14 -3.45548025e+04 -1.40641574e+04 3.82821566e+04 | -3.45548025e+04 -1.40641574e+04 3.82821566e+04 15 1.02660280e+04 1.18788201e+04 5.58492548e+03 | 1.02660280e+04 1.18788201e+04 5.58492548e+03 16 3.07625862e+04 -1.12943219e+04 -2.78931183e+04 | 3.07625862e+04 -1.12943219e+04 -2.78931183e+04 17 -6.47381167e+03 1.34796591e+04 -1.59739638e+04 | -6.47381167e+03 1.34796591e+04 -1.59739638e+04 18 -3.45548025e+04 -1.40641574e+04 3.82821566e+04 | -3.45548025e+04 -1.40641574e+04 3.82821566e+04 19 1.02660280e+04 1.18788201e+04 5.58492548e+03 | 1.02660280e+04 1.18788201e+04 5.58492548e+03 20 3.07625862e+04 -1.12943219e+04 -2.78931183e+04 | 3.07625862e+04 -1.12943219e+04 -2.78931183e+04 21 -6.47381167e+03 1.34796591e+04 -1.59739638e+04 | -6.47381167e+03 1.34796591e+04 -1.59739638e+04 22 -3.45548025e+04 -1.40641574e+04 3.82821566e+04 | -3.45548025e+04 -1.40641574e+04 3.82821566e+04 23 1.02660280e+04 1.18788201e+04 5.58492548e+03 | 1.02660280e+04 1.18788201e+04 5.58492548e+03 24 3.07625862e+04 -1.12943219e+04 -2.78931183e+04 | 3.07625862e+04 -1.12943219e+04 -2.78931183e+04 25 -6.47381167e+03 1.34796591e+04 -1.59739638e+04 | -6.47381167e+03 1.34796591e+04 -1.59739638e+04 26 -3.45548025e+04 -1.40641574e+04 3.82821566e+04 | -3.45548025e+04 -1.40641574e+04 3.82821566e+04 27 1.02660280e+04 1.18788201e+04 5.58492548e+03 | 1.02660280e+04 1.18788201e+04 5.58492548e+03 28 3.07625862e+04 -1.12943219e+04 -2.78931183e+04 | 3.07625862e+04 -1.12943219e+04 -2.78931183e+04 29 -6.47381167e+03 1.34796591e+04 -1.59739638e+04 | -6.47381167e+03 1.34796591e+04 -1.59739638e+04 30 -3.45548025e+04 -1.40641574e+04 3.82821566e+04 | -3.45548025e+04 -1.40641574e+04 3.82821566e+04 31 1.02660280e+04 1.18788201e+04 5.58492548e+03 | 1.02660280e+04 1.18788201e+04 5.58492548e+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)) = 54027.87828747367 2^p V(r_1,...,r_N) = 54027.87828747367 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.43189154e+04 -5.50965675e+03 -1.44544107e+04 | -1.43189154e+04 -5.50965675e+03 -1.44544107e+04 1 1.18224157e+04 4.02705925e+04 -4.26091245e+04 | 1.18224157e+04 4.02705925e+04 -4.26091245e+04 2 1.09567269e+04 -4.28736286e+04 5.04436395e+04 | 1.09567269e+04 -4.28736286e+04 5.04436395e+04 3 -8.46022718e+03 8.11269279e+03 6.61989569e+03 | -8.46022718e+03 8.11269279e+03 6.61989569e+03 4 -1.43189154e+04 -5.50965675e+03 -1.44544107e+04 | -1.43189154e+04 -5.50965675e+03 -1.44544107e+04 5 1.18224157e+04 4.02705925e+04 -4.26091245e+04 | 1.18224157e+04 4.02705925e+04 -4.26091245e+04 6 1.09567269e+04 -4.28736286e+04 5.04436395e+04 | 1.09567269e+04 -4.28736286e+04 5.04436395e+04 7 -8.46022718e+03 8.11269279e+03 6.61989569e+03 | -8.46022718e+03 8.11269279e+03 6.61989569e+03 8 -1.43189154e+04 -5.50965675e+03 -1.44544107e+04 | -1.43189154e+04 -5.50965675e+03 -1.44544107e+04 9 1.18224157e+04 4.02705925e+04 -4.26091245e+04 | 1.18224157e+04 4.02705925e+04 -4.26091245e+04 10 1.09567269e+04 -4.28736286e+04 5.04436395e+04 | 1.09567269e+04 -4.28736286e+04 5.04436395e+04 11 -8.46022718e+03 8.11269279e+03 6.61989569e+03 | -8.46022718e+03 8.11269279e+03 6.61989569e+03 12 -1.43189154e+04 -5.50965675e+03 -1.44544107e+04 | -1.43189154e+04 -5.50965675e+03 -1.44544107e+04 13 1.18224157e+04 4.02705925e+04 -4.26091245e+04 | 1.18224157e+04 4.02705925e+04 -4.26091245e+04 14 1.09567269e+04 -4.28736286e+04 5.04436395e+04 | 1.09567269e+04 -4.28736286e+04 5.04436395e+04 15 -8.46022718e+03 8.11269279e+03 6.61989569e+03 | -8.46022718e+03 8.11269279e+03 6.61989569e+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)) = 60852.47131109114 2^p V(r_1,...,r_N) = 60852.47131109104 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.65939236e+03 -3.21320335e+04 -2.74364945e+04 | 7.65939236e+03 -3.21320335e+04 -2.74364945e+04 1 -3.38735341e+04 1.95006077e+04 -3.10385881e+04 | -3.38735341e+04 1.95006077e+04 -3.10385881e+04 2 -4.41233664e+03 -1.40524688e+04 8.19641018e+03 | -4.41233664e+03 -1.40524688e+04 8.19641018e+03 3 3.06264784e+04 2.66838946e+04 5.02786725e+04 | 3.06264784e+04 2.66838946e+04 5.02786725e+04 4 7.65939236e+03 -3.21320335e+04 -2.74364945e+04 | 7.65939236e+03 -3.21320335e+04 -2.74364945e+04 5 -3.38735341e+04 1.95006077e+04 -3.10385881e+04 | -3.38735341e+04 1.95006077e+04 -3.10385881e+04 6 -4.41233664e+03 -1.40524688e+04 8.19641018e+03 | -4.41233664e+03 -1.40524688e+04 8.19641018e+03 7 3.06264784e+04 2.66838946e+04 5.02786725e+04 | 3.06264784e+04 2.66838946e+04 5.02786725e+04 8 7.65939236e+03 -3.21320335e+04 -2.74364945e+04 | 7.65939236e+03 -3.21320335e+04 -2.74364945e+04 9 -3.38735341e+04 1.95006077e+04 -3.10385881e+04 | -3.38735341e+04 1.95006077e+04 -3.10385881e+04 10 -4.41233664e+03 -1.40524688e+04 8.19641018e+03 | -4.41233664e+03 -1.40524688e+04 8.19641018e+03 11 3.06264784e+04 2.66838946e+04 5.02786725e+04 | 3.06264784e+04 2.66838946e+04 5.02786725e+04 12 7.65939236e+03 -3.21320335e+04 -2.74364945e+04 | 7.65939236e+03 -3.21320335e+04 -2.74364945e+04 13 -3.38735341e+04 1.95006077e+04 -3.10385881e+04 | -3.38735341e+04 1.95006077e+04 -3.10385881e+04 14 -4.41233664e+03 -1.40524688e+04 8.19641018e+03 | -4.41233664e+03 -1.40524688e+04 8.19641018e+03 15 3.06264784e+04 2.66838946e+04 5.02786725e+04 | 3.06264784e+04 2.66838946e+04 5.02786725e+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)) = 9550.62681029049 2^p V(r_1,...,r_N) = 9550.626810290483 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.58788804e+03 -5.60047577e+03 -1.40685051e+04 | -9.58788804e+03 -5.60047577e+03 -1.40685051e+04 1 -2.00546733e+03 2.32415754e+03 -5.89589313e+03 | -2.00546733e+03 2.32415754e+03 -5.89589313e+03 2 9.98811314e+03 -2.34627720e+03 1.51457867e+04 | 9.98811314e+03 -2.34627720e+03 1.51457867e+04 3 1.60524224e+03 5.62259543e+03 4.81861155e+03 | 1.60524224e+03 5.62259543e+03 4.81861155e+03 4 -9.58788804e+03 -5.60047577e+03 -1.40685051e+04 | -9.58788804e+03 -5.60047577e+03 -1.40685051e+04 5 -2.00546733e+03 2.32415754e+03 -5.89589313e+03 | -2.00546733e+03 2.32415754e+03 -5.89589313e+03 6 9.98811314e+03 -2.34627720e+03 1.51457867e+04 | 9.98811314e+03 -2.34627720e+03 1.51457867e+04 7 1.60524224e+03 5.62259543e+03 4.81861155e+03 | 1.60524224e+03 5.62259543e+03 4.81861155e+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)) = 15903.97699277531 2^p V(r_1,...,r_N) = 15903.97699277532 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.75364273e+03 4.67206314e+03 5.68338583e+03 | -3.75364273e+03 4.67206314e+03 5.68338583e+03 1 6.95988034e+03 1.14349948e+03 3.82002093e+03 | 6.95988034e+03 1.14349948e+03 3.82002093e+03 2 3.01645492e+03 -1.77132243e+03 -5.49852220e+01 | 3.01645492e+03 -1.77132243e+03 -5.49852220e+01 3 -6.22269254e+03 -4.04424019e+03 -9.44842154e+03 | -6.22269254e+03 -4.04424019e+03 -9.44842154e+03 4 -3.75364273e+03 4.67206314e+03 5.68338583e+03 | -3.75364273e+03 4.67206314e+03 5.68338583e+03 5 6.95988034e+03 1.14349948e+03 3.82002093e+03 | 6.95988034e+03 1.14349948e+03 3.82002093e+03 6 3.01645492e+03 -1.77132243e+03 -5.49852220e+01 | 3.01645492e+03 -1.77132243e+03 -5.49852220e+01 7 -6.22269254e+03 -4.04424019e+03 -9.44842154e+03 | -6.22269254e+03 -4.04424019e+03 -9.44842154e+03 8 -3.75364273e+03 4.67206314e+03 5.68338583e+03 | -3.75364273e+03 4.67206314e+03 5.68338583e+03 9 6.95988034e+03 1.14349948e+03 3.82002093e+03 | 6.95988034e+03 1.14349948e+03 3.82002093e+03 10 3.01645492e+03 -1.77132243e+03 -5.49852220e+01 | 3.01645492e+03 -1.77132243e+03 -5.49852220e+01 11 -6.22269254e+03 -4.04424019e+03 -9.44842154e+03 | -6.22269254e+03 -4.04424019e+03 -9.44842154e+03 12 -3.75364273e+03 4.67206314e+03 5.68338583e+03 | -3.75364273e+03 4.67206314e+03 5.68338583e+03 13 6.95988034e+03 1.14349948e+03 3.82002093e+03 | 6.95988034e+03 1.14349948e+03 3.82002093e+03 14 3.01645492e+03 -1.77132243e+03 -5.49852220e+01 | 3.01645492e+03 -1.77132243e+03 -5.49852220e+01 15 -6.22269254e+03 -4.04424019e+03 -9.44842154e+03 | -6.22269254e+03 -4.04424019e+03 -9.44842154e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 9105.22029062837 2^p V(r_1,...,r_N) = 9105.220290628366 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.99963694e+03 5.21690127e+03 -1.04909356e+04 | -4.99963694e+03 5.21690127e+03 -1.04909356e+04 1 5.08098096e+03 2.14508912e+03 -5.92723031e+03 | 5.08098096e+03 2.14508912e+03 -5.92723031e+03 2 6.34292275e+03 -2.66430632e+03 7.56317908e+03 | 6.34292275e+03 -2.66430632e+03 7.56317908e+03 3 -6.42426677e+03 -4.69768408e+03 8.85498686e+03 | -6.42426677e+03 -4.69768408e+03 8.85498686e+03 4 -4.99963694e+03 5.21690127e+03 -1.04909356e+04 | -4.99963694e+03 5.21690127e+03 -1.04909356e+04 5 5.08098096e+03 2.14508912e+03 -5.92723031e+03 | 5.08098096e+03 2.14508912e+03 -5.92723031e+03 6 6.34292275e+03 -2.66430632e+03 7.56317908e+03 | 6.34292275e+03 -2.66430632e+03 7.56317908e+03 7 -6.42426677e+03 -4.69768408e+03 8.85498686e+03 | -6.42426677e+03 -4.69768408e+03 8.85498686e+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)) = 19495.713307906382 2^p V(r_1,...,r_N) = 19495.713307906393 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.44162415e+04 -5.33273952e+03 -1.25065943e+04 | -1.44162415e+04 -5.33273952e+03 -1.25065943e+04 1 9.92304560e+03 8.31561314e+03 -1.01285071e+04 | 9.92304560e+03 8.31561314e+03 -1.01285071e+04 2 2.94120718e+04 -2.44526314e+04 1.13462943e+04 | 2.94120718e+04 -2.44526314e+04 1.13462943e+04 3 -2.49188759e+04 2.14697578e+04 1.12888072e+04 | -2.49188759e+04 2.14697578e+04 1.12888072e+04 4 -1.44162415e+04 -5.33273952e+03 -1.25065943e+04 | -1.44162415e+04 -5.33273952e+03 -1.25065943e+04 5 9.92304560e+03 8.31561314e+03 -1.01285071e+04 | 9.92304560e+03 8.31561314e+03 -1.01285071e+04 6 2.94120718e+04 -2.44526314e+04 1.13462943e+04 | 2.94120718e+04 -2.44526314e+04 1.13462943e+04 7 -2.49188759e+04 2.14697578e+04 1.12888072e+04 | -2.49188759e+04 2.14697578e+04 1.12888072e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = -889.7141158856683 2^p V(r_1,...,r_N) = -889.7141158856883 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.32315726e+01 -7.77091797e+01 -6.45509506e+01 | -3.32315726e+01 -7.77091797e+01 -6.45509506e+01 1 -2.10732191e+02 2.09856863e+01 1.44092840e+02 | -2.10732191e+02 2.09856863e+01 1.44092840e+02 2 6.02690852e+01 3.67096586e+01 1.05945698e+02 | 6.02690852e+01 3.67096586e+01 1.05945698e+02 3 1.83694679e+02 2.00138348e+01 -1.85487587e+02 | 1.83694679e+02 2.00138348e+01 -1.85487587e+02 4 -3.32315726e+01 -7.77091797e+01 -6.45509506e+01 | -3.32315726e+01 -7.77091797e+01 -6.45509506e+01 5 -2.10732191e+02 2.09856863e+01 1.44092840e+02 | -2.10732191e+02 2.09856863e+01 1.44092840e+02 6 6.02690852e+01 3.67096586e+01 1.05945698e+02 | 6.02690852e+01 3.67096586e+01 1.05945698e+02 7 1.83694679e+02 2.00138348e+01 -1.85487587e+02 | 1.83694679e+02 2.00138348e+01 -1.85487587e+02 8 -3.32315726e+01 -7.77091797e+01 -6.45509506e+01 | -3.32315726e+01 -7.77091797e+01 -6.45509506e+01 9 -2.10732191e+02 2.09856863e+01 1.44092840e+02 | -2.10732191e+02 2.09856863e+01 1.44092840e+02 10 6.02690852e+01 3.67096586e+01 1.05945698e+02 | 6.02690852e+01 3.67096586e+01 1.05945698e+02 11 1.83694679e+02 2.00138348e+01 -1.85487587e+02 | 1.83694679e+02 2.00138348e+01 -1.85487587e+02 12 -3.32315726e+01 -7.77091797e+01 -6.45509506e+01 | -3.32315726e+01 -7.77091797e+01 -6.45509506e+01 13 -2.10732191e+02 2.09856863e+01 1.44092840e+02 | -2.10732191e+02 2.09856863e+01 1.44092840e+02 14 6.02690852e+01 3.67096586e+01 1.05945698e+02 | 6.02690852e+01 3.67096586e+01 1.05945698e+02 15 1.83694679e+02 2.00138348e+01 -1.85487587e+02 | 1.83694679e+02 2.00138348e+01 -1.85487587e+02 16 -3.32315726e+01 -7.77091797e+01 -6.45509506e+01 | -3.32315726e+01 -7.77091797e+01 -6.45509506e+01 17 -2.10732191e+02 2.09856863e+01 1.44092840e+02 | -2.10732191e+02 2.09856863e+01 1.44092840e+02 18 6.02690852e+01 3.67096586e+01 1.05945698e+02 | 6.02690852e+01 3.67096586e+01 1.05945698e+02 19 1.83694679e+02 2.00138348e+01 -1.85487587e+02 | 1.83694679e+02 2.00138348e+01 -1.85487587e+02 20 -3.32315726e+01 -7.77091797e+01 -6.45509506e+01 | -3.32315726e+01 -7.77091797e+01 -6.45509506e+01 21 -2.10732191e+02 2.09856863e+01 1.44092840e+02 | -2.10732191e+02 2.09856863e+01 1.44092840e+02 22 6.02690852e+01 3.67096586e+01 1.05945698e+02 | 6.02690852e+01 3.67096586e+01 1.05945698e+02 23 1.83694679e+02 2.00138348e+01 -1.85487587e+02 | 1.83694679e+02 2.00138348e+01 -1.85487587e+02 24 -3.32315726e+01 -7.77091797e+01 -6.45509506e+01 | -3.32315726e+01 -7.77091797e+01 -6.45509506e+01 25 -2.10732191e+02 2.09856863e+01 1.44092840e+02 | -2.10732191e+02 2.09856863e+01 1.44092840e+02 26 6.02690852e+01 3.67096586e+01 1.05945698e+02 | 6.02690852e+01 3.67096586e+01 1.05945698e+02 27 1.83694679e+02 2.00138348e+01 -1.85487587e+02 | 1.83694679e+02 2.00138348e+01 -1.85487587e+02 28 -3.32315726e+01 -7.77091797e+01 -6.45509506e+01 | -3.32315726e+01 -7.77091797e+01 -6.45509506e+01 29 -2.10732191e+02 2.09856863e+01 1.44092840e+02 | -2.10732191e+02 2.09856863e+01 1.44092840e+02 30 6.02690852e+01 3.67096586e+01 1.05945698e+02 | 6.02690852e+01 3.67096586e+01 1.05945698e+02 31 1.83694679e+02 2.00138348e+01 -1.85487587e+02 | 1.83694679e+02 2.00138348e+01 -1.85487587e+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)) = -177.838334446346 2^p V(r_1,...,r_N) = -177.83833444634564 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.64044387e+01 -1.44463465e+02 -2.56456541e+01 | 7.64044387e+01 -1.44463465e+02 -2.56456541e+01 1 -4.88498883e+01 7.90736760e+01 -5.45951068e+01 | -4.88498883e+01 7.90736760e+01 -5.45951068e+01 2 1.23963829e+02 2.00799136e+02 4.34877778e+01 | 1.23963829e+02 2.00799136e+02 4.34877778e+01 3 -1.51518379e+02 -1.35409347e+02 3.67529831e+01 | -1.51518379e+02 -1.35409347e+02 3.67529831e+01 4 7.64044387e+01 -1.44463465e+02 -2.56456541e+01 | 7.64044387e+01 -1.44463465e+02 -2.56456541e+01 5 -4.88498883e+01 7.90736760e+01 -5.45951068e+01 | -4.88498883e+01 7.90736760e+01 -5.45951068e+01 6 1.23963829e+02 2.00799136e+02 4.34877778e+01 | 1.23963829e+02 2.00799136e+02 4.34877778e+01 7 -1.51518379e+02 -1.35409347e+02 3.67529831e+01 | -1.51518379e+02 -1.35409347e+02 3.67529831e+01 8 7.64044387e+01 -1.44463465e+02 -2.56456541e+01 | 7.64044387e+01 -1.44463465e+02 -2.56456541e+01 9 -4.88498883e+01 7.90736760e+01 -5.45951068e+01 | -4.88498883e+01 7.90736760e+01 -5.45951068e+01 10 1.23963829e+02 2.00799136e+02 4.34877778e+01 | 1.23963829e+02 2.00799136e+02 4.34877778e+01 11 -1.51518379e+02 -1.35409347e+02 3.67529831e+01 | -1.51518379e+02 -1.35409347e+02 3.67529831e+01 12 7.64044387e+01 -1.44463465e+02 -2.56456541e+01 | 7.64044387e+01 -1.44463465e+02 -2.56456541e+01 13 -4.88498883e+01 7.90736760e+01 -5.45951068e+01 | -4.88498883e+01 7.90736760e+01 -5.45951068e+01 14 1.23963829e+02 2.00799136e+02 4.34877778e+01 | 1.23963829e+02 2.00799136e+02 4.34877778e+01 15 -1.51518379e+02 -1.35409347e+02 3.67529831e+01 | -1.51518379e+02 -1.35409347e+02 3.67529831e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -138.46928147570307 2^p V(r_1,...,r_N) = -138.46928147570353 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.13780820e+02 -2.88219212e+01 -9.64671154e+01 | -1.13780820e+02 -2.88219212e+01 -9.64671154e+01 1 1.64964676e+02 1.10114618e+02 1.95941016e+02 | 1.64964676e+02 1.10114618e+02 1.95941016e+02 2 1.69985525e+02 -1.86138855e+02 2.32404353e+01 | 1.69985525e+02 -1.86138855e+02 2.32404353e+01 3 -2.21169381e+02 1.04846159e+02 -1.22714336e+02 | -2.21169381e+02 1.04846159e+02 -1.22714336e+02 4 -1.13780820e+02 -2.88219212e+01 -9.64671154e+01 | -1.13780820e+02 -2.88219212e+01 -9.64671154e+01 5 1.64964676e+02 1.10114618e+02 1.95941016e+02 | 1.64964676e+02 1.10114618e+02 1.95941016e+02 6 1.69985525e+02 -1.86138855e+02 2.32404353e+01 | 1.69985525e+02 -1.86138855e+02 2.32404353e+01 7 -2.21169381e+02 1.04846159e+02 -1.22714336e+02 | -2.21169381e+02 1.04846159e+02 -1.22714336e+02 8 -1.13780820e+02 -2.88219212e+01 -9.64671154e+01 | -1.13780820e+02 -2.88219212e+01 -9.64671154e+01 9 1.64964676e+02 1.10114618e+02 1.95941016e+02 | 1.64964676e+02 1.10114618e+02 1.95941016e+02 10 1.69985525e+02 -1.86138855e+02 2.32404353e+01 | 1.69985525e+02 -1.86138855e+02 2.32404353e+01 11 -2.21169381e+02 1.04846159e+02 -1.22714336e+02 | -2.21169381e+02 1.04846159e+02 -1.22714336e+02 12 -1.13780820e+02 -2.88219212e+01 -9.64671154e+01 | -1.13780820e+02 -2.88219212e+01 -9.64671154e+01 13 1.64964676e+02 1.10114618e+02 1.95941016e+02 | 1.64964676e+02 1.10114618e+02 1.95941016e+02 14 1.69985525e+02 -1.86138855e+02 2.32404353e+01 | 1.69985525e+02 -1.86138855e+02 2.32404353e+01 15 -2.21169381e+02 1.04846159e+02 -1.22714336e+02 | -2.21169381e+02 1.04846159e+02 -1.22714336e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = -22.967428918969194 2^p V(r_1,...,r_N) = -22.967428918969176 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.52968404e+01 -1.79284489e+01 -1.53307320e+02 | -5.52968404e+01 -1.79284489e+01 -1.53307320e+02 1 2.57980575e+00 8.20654176e+01 -5.55859116e+01 | 2.57980575e+00 8.20654176e+01 -5.55859116e+01 2 1.14198426e+02 -1.26118714e+02 1.54447256e+02 | 1.14198426e+02 -1.26118714e+02 1.54447256e+02 3 -6.14813917e+01 6.19817454e+01 5.44459756e+01 | -6.14813917e+01 6.19817454e+01 5.44459756e+01 4 -5.52968404e+01 -1.79284489e+01 -1.53307320e+02 | -5.52968404e+01 -1.79284489e+01 -1.53307320e+02 5 2.57980575e+00 8.20654176e+01 -5.55859116e+01 | 2.57980575e+00 8.20654176e+01 -5.55859116e+01 6 1.14198426e+02 -1.26118714e+02 1.54447256e+02 | 1.14198426e+02 -1.26118714e+02 1.54447256e+02 7 -6.14813917e+01 6.19817454e+01 5.44459756e+01 | -6.14813917e+01 6.19817454e+01 5.44459756e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -144.3037555740081 2^p V(r_1,...,r_N) = -144.30375557400802 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.78597136e+01 -2.11736139e+02 -2.74750536e+02 | -9.78597136e+01 -2.11736139e+02 -2.74750536e+02 1 2.16182853e+01 2.27860378e+01 -2.60425660e+01 | 2.16182853e+01 2.27860378e+01 -2.60425660e+01 2 2.04484245e+02 -1.40460853e+02 9.21985533e+01 | 2.04484245e+02 -1.40460853e+02 9.21985533e+01 3 -1.28242817e+02 3.29410954e+02 2.08594548e+02 | -1.28242817e+02 3.29410954e+02 2.08594548e+02 4 -9.78597136e+01 -2.11736139e+02 -2.74750536e+02 | -9.78597136e+01 -2.11736139e+02 -2.74750536e+02 5 2.16182853e+01 2.27860378e+01 -2.60425660e+01 | 2.16182853e+01 2.27860378e+01 -2.60425660e+01 6 2.04484245e+02 -1.40460853e+02 9.21985533e+01 | 2.04484245e+02 -1.40460853e+02 9.21985533e+01 7 -1.28242817e+02 3.29410954e+02 2.08594548e+02 | -1.28242817e+02 3.29410954e+02 2.08594548e+02 8 -9.78597136e+01 -2.11736139e+02 -2.74750536e+02 | -9.78597136e+01 -2.11736139e+02 -2.74750536e+02 9 2.16182853e+01 2.27860378e+01 -2.60425660e+01 | 2.16182853e+01 2.27860378e+01 -2.60425660e+01 10 2.04484245e+02 -1.40460853e+02 9.21985533e+01 | 2.04484245e+02 -1.40460853e+02 9.21985533e+01 11 -1.28242817e+02 3.29410954e+02 2.08594548e+02 | -1.28242817e+02 3.29410954e+02 2.08594548e+02 12 -9.78597136e+01 -2.11736139e+02 -2.74750536e+02 | -9.78597136e+01 -2.11736139e+02 -2.74750536e+02 13 2.16182853e+01 2.27860378e+01 -2.60425660e+01 | 2.16182853e+01 2.27860378e+01 -2.60425660e+01 14 2.04484245e+02 -1.40460853e+02 9.21985533e+01 | 2.04484245e+02 -1.40460853e+02 9.21985533e+01 15 -1.28242817e+02 3.29410954e+02 2.08594548e+02 | -1.28242817e+02 3.29410954e+02 2.08594548e+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)) = 229.6045336996827 2^p V(r_1,...,r_N) = 229.604533699683 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.98732452e+02 -1.13348407e+02 -1.78064979e+02 | -1.98732452e+02 -1.13348407e+02 -1.78064979e+02 1 2.43153263e+02 6.43593707e+02 -5.87894325e+02 | 2.43153263e+02 6.43593707e+02 -5.87894325e+02 2 3.03159190e+02 -8.59137999e+02 7.02851909e+02 | 3.03159190e+02 -8.59137999e+02 7.02851909e+02 3 -3.47580001e+02 3.28892699e+02 6.31073948e+01 | -3.47580001e+02 3.28892699e+02 6.31073948e+01 4 -1.98732452e+02 -1.13348407e+02 -1.78064979e+02 | -1.98732452e+02 -1.13348407e+02 -1.78064979e+02 5 2.43153263e+02 6.43593707e+02 -5.87894325e+02 | 2.43153263e+02 6.43593707e+02 -5.87894325e+02 6 3.03159190e+02 -8.59137999e+02 7.02851909e+02 | 3.03159190e+02 -8.59137999e+02 7.02851909e+02 7 -3.47580001e+02 3.28892699e+02 6.31073948e+01 | -3.47580001e+02 3.28892699e+02 6.31073948e+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)) = -29.95116004934236 2^p V(r_1,...,r_N) = -29.951160049342388 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.48118294e+02 -6.42708773e+01 -1.60860989e+02 | -1.48118294e+02 -6.42708773e+01 -1.60860989e+02 1 3.62559186e+01 7.82785505e+01 1.62506425e+01 | 3.62559186e+01 7.82785505e+01 1.62506425e+01 2 2.03993771e+02 -1.40963179e+02 1.11812734e+02 | 2.03993771e+02 -1.40963179e+02 1.11812734e+02 3 -9.21313950e+01 1.26955506e+02 3.27976130e+01 | -9.21313950e+01 1.26955506e+02 3.27976130e+01 4 -1.48118294e+02 -6.42708773e+01 -1.60860989e+02 | -1.48118294e+02 -6.42708773e+01 -1.60860989e+02 5 3.62559186e+01 7.82785505e+01 1.62506425e+01 | 3.62559186e+01 7.82785505e+01 1.62506425e+01 6 2.03993771e+02 -1.40963179e+02 1.11812734e+02 | 2.03993771e+02 -1.40963179e+02 1.11812734e+02 7 -9.21313950e+01 1.26955506e+02 3.27976130e+01 | -9.21313950e+01 1.26955506e+02 3.27976130e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2660167.7070859424 2^p V(r_1,...,r_N) = 2660167.7070854837 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.22988553e+05 2.21147394e+05 2.24712102e+05 | -2.22988553e+05 2.21147394e+05 2.24712102e+05 1 9.95418580e+05 -2.39484816e+05 1.09549453e+06 | 9.95418580e+05 -2.39484816e+05 1.09549453e+06 2 2.73375119e+05 3.87414079e+05 -2.71158802e+05 | 2.73375119e+05 3.87414079e+05 -2.71158802e+05 3 -1.04580515e+06 -3.69076657e+05 -1.04904783e+06 | -1.04580515e+06 -3.69076657e+05 -1.04904783e+06 4 -2.22988553e+05 2.21147394e+05 2.24712102e+05 | -2.22988553e+05 2.21147394e+05 2.24712102e+05 5 9.95418580e+05 -2.39484816e+05 1.09549453e+06 | 9.95418580e+05 -2.39484816e+05 1.09549453e+06 6 2.73375119e+05 3.87414079e+05 -2.71158802e+05 | 2.73375119e+05 3.87414079e+05 -2.71158802e+05 7 -1.04580515e+06 -3.69076657e+05 -1.04904783e+06 | -1.04580515e+06 -3.69076657e+05 -1.04904783e+06 8 -2.22988553e+05 2.21147394e+05 2.24712102e+05 | -2.22988553e+05 2.21147394e+05 2.24712102e+05 9 9.95418580e+05 -2.39484816e+05 1.09549453e+06 | 9.95418580e+05 -2.39484816e+05 1.09549453e+06 10 2.73375119e+05 3.87414079e+05 -2.71158802e+05 | 2.73375119e+05 3.87414079e+05 -2.71158802e+05 11 -1.04580515e+06 -3.69076657e+05 -1.04904783e+06 | -1.04580515e+06 -3.69076657e+05 -1.04904783e+06 12 -2.22988553e+05 2.21147394e+05 2.24712102e+05 | -2.22988553e+05 2.21147394e+05 2.24712102e+05 13 9.95418580e+05 -2.39484816e+05 1.09549453e+06 | 9.95418580e+05 -2.39484816e+05 1.09549453e+06 14 2.73375119e+05 3.87414079e+05 -2.71158802e+05 | 2.73375119e+05 3.87414079e+05 -2.71158802e+05 15 -1.04580515e+06 -3.69076657e+05 -1.04904783e+06 | -1.04580515e+06 -3.69076657e+05 -1.04904783e+06 16 -2.22988553e+05 2.21147394e+05 2.24712102e+05 | -2.22988553e+05 2.21147394e+05 2.24712102e+05 17 9.95418580e+05 -2.39484816e+05 1.09549453e+06 | 9.95418580e+05 -2.39484816e+05 1.09549453e+06 18 2.73375119e+05 3.87414079e+05 -2.71158802e+05 | 2.73375119e+05 3.87414079e+05 -2.71158802e+05 19 -1.04580515e+06 -3.69076657e+05 -1.04904783e+06 | -1.04580515e+06 -3.69076657e+05 -1.04904783e+06 20 -2.22988553e+05 2.21147394e+05 2.24712102e+05 | -2.22988553e+05 2.21147394e+05 2.24712102e+05 21 9.95418580e+05 -2.39484816e+05 1.09549453e+06 | 9.95418580e+05 -2.39484816e+05 1.09549453e+06 22 2.73375119e+05 3.87414079e+05 -2.71158802e+05 | 2.73375119e+05 3.87414079e+05 -2.71158802e+05 23 -1.04580515e+06 -3.69076657e+05 -1.04904783e+06 | -1.04580515e+06 -3.69076657e+05 -1.04904783e+06 24 -2.22988553e+05 2.21147394e+05 2.24712102e+05 | -2.22988553e+05 2.21147394e+05 2.24712102e+05 25 9.95418580e+05 -2.39484816e+05 1.09549453e+06 | 9.95418580e+05 -2.39484816e+05 1.09549453e+06 26 2.73375119e+05 3.87414079e+05 -2.71158802e+05 | 2.73375119e+05 3.87414079e+05 -2.71158802e+05 27 -1.04580515e+06 -3.69076657e+05 -1.04904783e+06 | -1.04580515e+06 -3.69076657e+05 -1.04904783e+06 28 -2.22988553e+05 2.21147394e+05 2.24712102e+05 | -2.22988553e+05 2.21147394e+05 2.24712102e+05 29 9.95418580e+05 -2.39484816e+05 1.09549453e+06 | 9.95418580e+05 -2.39484816e+05 1.09549453e+06 30 2.73375119e+05 3.87414079e+05 -2.71158802e+05 | 2.73375119e+05 3.87414079e+05 -2.71158802e+05 31 -1.04580515e+06 -3.69076657e+05 -1.04904783e+06 | -1.04580515e+06 -3.69076657e+05 -1.04904783e+06 ------------------------------------------------------------------------------------------------------------------------ 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)) = 795523.9471607594 2^p V(r_1,...,r_N) = 795523.9471607464 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.66128795e+05 1.08375186e+05 -3.12301012e+05 | -1.66128795e+05 1.08375186e+05 -3.12301012e+05 1 4.47541416e+04 -6.11327058e+04 -1.15528122e+05 | 4.47541416e+04 -6.11327058e+04 -1.15528122e+05 2 6.38984119e+05 5.85393794e+05 3.09899732e+05 | 6.38984119e+05 5.85393794e+05 3.09899732e+05 3 -5.17609466e+05 -6.32636274e+05 1.17929401e+05 | -5.17609466e+05 -6.32636274e+05 1.17929401e+05 4 -1.66128795e+05 1.08375186e+05 -3.12301012e+05 | -1.66128795e+05 1.08375186e+05 -3.12301012e+05 5 4.47541416e+04 -6.11327058e+04 -1.15528122e+05 | 4.47541416e+04 -6.11327058e+04 -1.15528122e+05 6 6.38984119e+05 5.85393794e+05 3.09899732e+05 | 6.38984119e+05 5.85393794e+05 3.09899732e+05 7 -5.17609466e+05 -6.32636274e+05 1.17929401e+05 | -5.17609466e+05 -6.32636274e+05 1.17929401e+05 8 -1.66128795e+05 1.08375186e+05 -3.12301012e+05 | -1.66128795e+05 1.08375186e+05 -3.12301012e+05 9 4.47541416e+04 -6.11327058e+04 -1.15528122e+05 | 4.47541416e+04 -6.11327058e+04 -1.15528122e+05 10 6.38984119e+05 5.85393794e+05 3.09899732e+05 | 6.38984119e+05 5.85393794e+05 3.09899732e+05 11 -5.17609466e+05 -6.32636274e+05 1.17929401e+05 | -5.17609466e+05 -6.32636274e+05 1.17929401e+05 12 -1.66128795e+05 1.08375186e+05 -3.12301012e+05 | -1.66128795e+05 1.08375186e+05 -3.12301012e+05 13 4.47541416e+04 -6.11327058e+04 -1.15528122e+05 | 4.47541416e+04 -6.11327058e+04 -1.15528122e+05 14 6.38984119e+05 5.85393794e+05 3.09899732e+05 | 6.38984119e+05 5.85393794e+05 3.09899732e+05 15 -5.17609466e+05 -6.32636274e+05 1.17929401e+05 | -5.17609466e+05 -6.32636274e+05 1.17929401e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 672582.0361081132 2^p V(r_1,...,r_N) = 672582.0361081066 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.75202499e+05 -2.43400820e+05 -2.04345011e+05 | -3.75202499e+05 -2.43400820e+05 -2.04345011e+05 1 7.28396701e+04 3.57598627e+05 -2.84864064e+05 | 7.28396701e+04 3.57598627e+05 -2.84864064e+05 2 2.14675543e+05 -2.35716592e+05 3.88877895e+05 | 2.14675543e+05 -2.35716592e+05 3.88877895e+05 3 8.76872858e+04 1.21518784e+05 1.00331180e+05 | 8.76872858e+04 1.21518784e+05 1.00331180e+05 4 -3.75202499e+05 -2.43400820e+05 -2.04345011e+05 | -3.75202499e+05 -2.43400820e+05 -2.04345011e+05 5 7.28396701e+04 3.57598627e+05 -2.84864064e+05 | 7.28396701e+04 3.57598627e+05 -2.84864064e+05 6 2.14675543e+05 -2.35716592e+05 3.88877895e+05 | 2.14675543e+05 -2.35716592e+05 3.88877895e+05 7 8.76872858e+04 1.21518784e+05 1.00331180e+05 | 8.76872858e+04 1.21518784e+05 1.00331180e+05 8 -3.75202499e+05 -2.43400820e+05 -2.04345011e+05 | -3.75202499e+05 -2.43400820e+05 -2.04345011e+05 9 7.28396701e+04 3.57598627e+05 -2.84864064e+05 | 7.28396701e+04 3.57598627e+05 -2.84864064e+05 10 2.14675543e+05 -2.35716592e+05 3.88877895e+05 | 2.14675543e+05 -2.35716592e+05 3.88877895e+05 11 8.76872858e+04 1.21518784e+05 1.00331180e+05 | 8.76872858e+04 1.21518784e+05 1.00331180e+05 12 -3.75202499e+05 -2.43400820e+05 -2.04345011e+05 | -3.75202499e+05 -2.43400820e+05 -2.04345011e+05 13 7.28396701e+04 3.57598627e+05 -2.84864064e+05 | 7.28396701e+04 3.57598627e+05 -2.84864064e+05 14 2.14675543e+05 -2.35716592e+05 3.88877895e+05 | 2.14675543e+05 -2.35716592e+05 3.88877895e+05 15 8.76872858e+04 1.21518784e+05 1.00331180e+05 | 8.76872858e+04 1.21518784e+05 1.00331180e+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)) = 510955.6949629916 2^p V(r_1,...,r_N) = 510955.6949629912 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.07126922e+05 -1.83105869e+05 -3.83996701e+05 | -4.07126922e+05 -1.83105869e+05 -3.83996701e+05 1 2.25851807e+05 5.13913171e+05 -3.96918893e+05 | 2.25851807e+05 5.13913171e+05 -3.96918893e+05 2 5.81147929e+05 -7.64851465e+05 5.76163662e+05 | 5.81147929e+05 -7.64851465e+05 5.76163662e+05 3 -3.99872814e+05 4.34044162e+05 2.04751932e+05 | -3.99872814e+05 4.34044162e+05 2.04751932e+05 4 -4.07126922e+05 -1.83105869e+05 -3.83996701e+05 | -4.07126922e+05 -1.83105869e+05 -3.83996701e+05 5 2.25851807e+05 5.13913171e+05 -3.96918893e+05 | 2.25851807e+05 5.13913171e+05 -3.96918893e+05 6 5.81147929e+05 -7.64851465e+05 5.76163662e+05 | 5.81147929e+05 -7.64851465e+05 5.76163662e+05 7 -3.99872814e+05 4.34044162e+05 2.04751932e+05 | -3.99872814e+05 4.34044162e+05 2.04751932e+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)) = 707734.3324920072 2^p V(r_1,...,r_N) = 707734.3324919997 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.00040659e+05 -1.14421103e+05 3.25051616e+05 | -4.00040659e+05 -1.14421103e+05 3.25051616e+05 1 1.73464020e+05 8.21811186e+04 -1.19915844e+05 | 1.73464020e+05 8.21811186e+04 -1.19915844e+05 2 5.14710523e+05 -2.13485757e+05 -2.32521371e+05 | 5.14710523e+05 -2.13485757e+05 -2.32521371e+05 3 -2.88133885e+05 2.45725742e+05 2.73855986e+04 | -2.88133885e+05 2.45725742e+05 2.73855986e+04 4 -4.00040659e+05 -1.14421103e+05 3.25051616e+05 | -4.00040659e+05 -1.14421103e+05 3.25051616e+05 5 1.73464020e+05 8.21811186e+04 -1.19915844e+05 | 1.73464020e+05 8.21811186e+04 -1.19915844e+05 6 5.14710523e+05 -2.13485757e+05 -2.32521371e+05 | 5.14710523e+05 -2.13485757e+05 -2.32521371e+05 7 -2.88133885e+05 2.45725742e+05 2.73855986e+04 | -2.88133885e+05 2.45725742e+05 2.73855986e+04 8 -4.00040659e+05 -1.14421103e+05 3.25051616e+05 | -4.00040659e+05 -1.14421103e+05 3.25051616e+05 9 1.73464020e+05 8.21811186e+04 -1.19915844e+05 | 1.73464020e+05 8.21811186e+04 -1.19915844e+05 10 5.14710523e+05 -2.13485757e+05 -2.32521371e+05 | 5.14710523e+05 -2.13485757e+05 -2.32521371e+05 11 -2.88133885e+05 2.45725742e+05 2.73855986e+04 | -2.88133885e+05 2.45725742e+05 2.73855986e+04 12 -4.00040659e+05 -1.14421103e+05 3.25051616e+05 | -4.00040659e+05 -1.14421103e+05 3.25051616e+05 13 1.73464020e+05 8.21811186e+04 -1.19915844e+05 | 1.73464020e+05 8.21811186e+04 -1.19915844e+05 14 5.14710523e+05 -2.13485757e+05 -2.32521371e+05 | 5.14710523e+05 -2.13485757e+05 -2.32521371e+05 15 -2.88133885e+05 2.45725742e+05 2.73855986e+04 | -2.88133885e+05 2.45725742e+05 2.73855986e+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)) = 108601.1814605487 2^p V(r_1,...,r_N) = 108601.18146054875 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.68348577e+04 -1.08091845e+05 -6.44721598e+04 | -8.68348577e+04 -1.08091845e+05 -6.44721598e+04 1 1.09775974e+05 8.55775719e+04 -4.99941879e+04 | 1.09775974e+05 8.55775719e+04 -4.99941879e+04 2 6.33937667e+04 -5.16571035e+04 4.32568451e+04 | 6.33937667e+04 -5.16571035e+04 4.32568451e+04 3 -8.63348835e+04 7.41713767e+04 7.12095025e+04 | -8.63348835e+04 7.41713767e+04 7.12095025e+04 4 -8.68348577e+04 -1.08091845e+05 -6.44721598e+04 | -8.68348577e+04 -1.08091845e+05 -6.44721598e+04 5 1.09775974e+05 8.55775719e+04 -4.99941879e+04 | 1.09775974e+05 8.55775719e+04 -4.99941879e+04 6 6.33937667e+04 -5.16571035e+04 4.32568451e+04 | 6.33937667e+04 -5.16571035e+04 4.32568451e+04 7 -8.63348835e+04 7.41713767e+04 7.12095025e+04 | -8.63348835e+04 7.41713767e+04 7.12095025e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 334060.54379226814 2^p V(r_1,...,r_N) = 334060.54379226745 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.05046731e+05 -1.05713014e+05 1.19522233e+04 | -1.05046731e+05 -1.05713014e+05 1.19522233e+04 1 5.07993887e+05 1.76277860e+05 -5.80156218e+05 | 5.07993887e+05 1.76277860e+05 -5.80156218e+05 2 1.69243198e+05 -1.76121307e+05 5.31808555e+04 | 1.69243198e+05 -1.76121307e+05 5.31808555e+04 3 -5.72190355e+05 1.05556461e+05 5.15023139e+05 | -5.72190355e+05 1.05556461e+05 5.15023139e+05 4 -1.05046731e+05 -1.05713014e+05 1.19522233e+04 | -1.05046731e+05 -1.05713014e+05 1.19522233e+04 5 5.07993887e+05 1.76277860e+05 -5.80156218e+05 | 5.07993887e+05 1.76277860e+05 -5.80156218e+05 6 1.69243198e+05 -1.76121307e+05 5.31808555e+04 | 1.69243198e+05 -1.76121307e+05 5.31808555e+04 7 -5.72190355e+05 1.05556461e+05 5.15023139e+05 | -5.72190355e+05 1.05556461e+05 5.15023139e+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)) = 10861.075336907234 2^p V(r_1,...,r_N) = 10861.07533690681 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.24364855e+02 2.02638574e+03 -1.65564189e+03 | 5.24364855e+02 2.02638574e+03 -1.65564189e+03 1 -4.33259895e+02 1.16044261e+03 -1.29798260e+03 | -4.33259895e+02 1.16044261e+03 -1.29798260e+03 2 -7.71333377e+02 -6.24333244e+02 1.38306902e+03 | -7.71333377e+02 -6.24333244e+02 1.38306902e+03 3 6.80228417e+02 -2.56249510e+03 1.57055547e+03 | 6.80228417e+02 -2.56249510e+03 1.57055547e+03 4 5.24364855e+02 2.02638574e+03 -1.65564189e+03 | 5.24364855e+02 2.02638574e+03 -1.65564189e+03 5 -4.33259895e+02 1.16044261e+03 -1.29798260e+03 | -4.33259895e+02 1.16044261e+03 -1.29798260e+03 6 -7.71333377e+02 -6.24333244e+02 1.38306902e+03 | -7.71333377e+02 -6.24333244e+02 1.38306902e+03 7 6.80228417e+02 -2.56249510e+03 1.57055547e+03 | 6.80228417e+02 -2.56249510e+03 1.57055547e+03 8 5.24364855e+02 2.02638574e+03 -1.65564189e+03 | 5.24364855e+02 2.02638574e+03 -1.65564189e+03 9 -4.33259895e+02 1.16044261e+03 -1.29798260e+03 | -4.33259895e+02 1.16044261e+03 -1.29798260e+03 10 -7.71333377e+02 -6.24333244e+02 1.38306902e+03 | -7.71333377e+02 -6.24333244e+02 1.38306902e+03 11 6.80228417e+02 -2.56249510e+03 1.57055547e+03 | 6.80228417e+02 -2.56249510e+03 1.57055547e+03 12 5.24364855e+02 2.02638574e+03 -1.65564189e+03 | 5.24364855e+02 2.02638574e+03 -1.65564189e+03 13 -4.33259895e+02 1.16044261e+03 -1.29798260e+03 | -4.33259895e+02 1.16044261e+03 -1.29798260e+03 14 -7.71333377e+02 -6.24333244e+02 1.38306902e+03 | -7.71333377e+02 -6.24333244e+02 1.38306902e+03 15 6.80228417e+02 -2.56249510e+03 1.57055547e+03 | 6.80228417e+02 -2.56249510e+03 1.57055547e+03 16 5.24364855e+02 2.02638574e+03 -1.65564189e+03 | 5.24364855e+02 2.02638574e+03 -1.65564189e+03 17 -4.33259895e+02 1.16044261e+03 -1.29798260e+03 | -4.33259895e+02 1.16044261e+03 -1.29798260e+03 18 -7.71333377e+02 -6.24333244e+02 1.38306902e+03 | -7.71333377e+02 -6.24333244e+02 1.38306902e+03 19 6.80228417e+02 -2.56249510e+03 1.57055547e+03 | 6.80228417e+02 -2.56249510e+03 1.57055547e+03 20 5.24364855e+02 2.02638574e+03 -1.65564189e+03 | 5.24364855e+02 2.02638574e+03 -1.65564189e+03 21 -4.33259895e+02 1.16044261e+03 -1.29798260e+03 | -4.33259895e+02 1.16044261e+03 -1.29798260e+03 22 -7.71333377e+02 -6.24333244e+02 1.38306902e+03 | -7.71333377e+02 -6.24333244e+02 1.38306902e+03 23 6.80228417e+02 -2.56249510e+03 1.57055547e+03 | 6.80228417e+02 -2.56249510e+03 1.57055547e+03 24 5.24364855e+02 2.02638574e+03 -1.65564189e+03 | 5.24364855e+02 2.02638574e+03 -1.65564189e+03 25 -4.33259895e+02 1.16044261e+03 -1.29798260e+03 | -4.33259895e+02 1.16044261e+03 -1.29798260e+03 26 -7.71333377e+02 -6.24333244e+02 1.38306902e+03 | -7.71333377e+02 -6.24333244e+02 1.38306902e+03 27 6.80228417e+02 -2.56249510e+03 1.57055547e+03 | 6.80228417e+02 -2.56249510e+03 1.57055547e+03 28 5.24364855e+02 2.02638574e+03 -1.65564189e+03 | 5.24364855e+02 2.02638574e+03 -1.65564189e+03 29 -4.33259895e+02 1.16044261e+03 -1.29798260e+03 | -4.33259895e+02 1.16044261e+03 -1.29798260e+03 30 -7.71333377e+02 -6.24333244e+02 1.38306902e+03 | -7.71333377e+02 -6.24333244e+02 1.38306902e+03 31 6.80228417e+02 -2.56249510e+03 1.57055547e+03 | 6.80228417e+02 -2.56249510e+03 1.57055547e+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)) = 5583.866315558807 2^p V(r_1,...,r_N) = 5583.866315558819 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.87913015e+02 2.44621278e+03 -2.00673928e+03 | -5.87913015e+02 2.44621278e+03 -2.00673928e+03 1 1.60064724e+03 -9.90176791e+02 -1.66386658e+03 | 1.60064724e+03 -9.90176791e+02 -1.66386658e+03 2 -1.76533622e+03 1.88405462e+03 1.25834525e+03 | -1.76533622e+03 1.88405462e+03 1.25834525e+03 3 7.52601997e+02 -3.34009061e+03 2.41226060e+03 | 7.52601997e+02 -3.34009061e+03 2.41226060e+03 4 -5.87913015e+02 2.44621278e+03 -2.00673928e+03 | -5.87913015e+02 2.44621278e+03 -2.00673928e+03 5 1.60064724e+03 -9.90176791e+02 -1.66386658e+03 | 1.60064724e+03 -9.90176791e+02 -1.66386658e+03 6 -1.76533622e+03 1.88405462e+03 1.25834525e+03 | -1.76533622e+03 1.88405462e+03 1.25834525e+03 7 7.52601997e+02 -3.34009061e+03 2.41226060e+03 | 7.52601997e+02 -3.34009061e+03 2.41226060e+03 8 -5.87913015e+02 2.44621278e+03 -2.00673928e+03 | -5.87913015e+02 2.44621278e+03 -2.00673928e+03 9 1.60064724e+03 -9.90176791e+02 -1.66386658e+03 | 1.60064724e+03 -9.90176791e+02 -1.66386658e+03 10 -1.76533622e+03 1.88405462e+03 1.25834525e+03 | -1.76533622e+03 1.88405462e+03 1.25834525e+03 11 7.52601997e+02 -3.34009061e+03 2.41226060e+03 | 7.52601997e+02 -3.34009061e+03 2.41226060e+03 12 -5.87913015e+02 2.44621278e+03 -2.00673928e+03 | -5.87913015e+02 2.44621278e+03 -2.00673928e+03 13 1.60064724e+03 -9.90176791e+02 -1.66386658e+03 | 1.60064724e+03 -9.90176791e+02 -1.66386658e+03 14 -1.76533622e+03 1.88405462e+03 1.25834525e+03 | -1.76533622e+03 1.88405462e+03 1.25834525e+03 15 7.52601997e+02 -3.34009061e+03 2.41226060e+03 | 7.52601997e+02 -3.34009061e+03 2.41226060e+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)) = 11065.732439557007 2^p V(r_1,...,r_N) = 11065.732439556952 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.88323284e+03 -7.17860761e+03 -7.95174159e+03 | -3.88323284e+03 -7.17860761e+03 -7.95174159e+03 1 2.08247867e+03 3.23561322e+03 -8.86217185e+02 | 2.08247867e+03 3.23561322e+03 -8.86217185e+02 2 2.70571440e+03 -2.38375173e+03 3.58574975e+03 | 2.70571440e+03 -2.38375173e+03 3.58574975e+03 3 -9.04960236e+02 6.32674612e+03 5.25220903e+03 | -9.04960236e+02 6.32674612e+03 5.25220903e+03 4 -3.88323284e+03 -7.17860761e+03 -7.95174159e+03 | -3.88323284e+03 -7.17860761e+03 -7.95174159e+03 5 2.08247867e+03 3.23561322e+03 -8.86217185e+02 | 2.08247867e+03 3.23561322e+03 -8.86217185e+02 6 2.70571440e+03 -2.38375173e+03 3.58574975e+03 | 2.70571440e+03 -2.38375173e+03 3.58574975e+03 7 -9.04960236e+02 6.32674612e+03 5.25220903e+03 | -9.04960236e+02 6.32674612e+03 5.25220903e+03 8 -3.88323284e+03 -7.17860761e+03 -7.95174159e+03 | -3.88323284e+03 -7.17860761e+03 -7.95174159e+03 9 2.08247867e+03 3.23561322e+03 -8.86217185e+02 | 2.08247867e+03 3.23561322e+03 -8.86217185e+02 10 2.70571440e+03 -2.38375173e+03 3.58574975e+03 | 2.70571440e+03 -2.38375173e+03 3.58574975e+03 11 -9.04960236e+02 6.32674612e+03 5.25220903e+03 | -9.04960236e+02 6.32674612e+03 5.25220903e+03 12 -3.88323284e+03 -7.17860761e+03 -7.95174159e+03 | -3.88323284e+03 -7.17860761e+03 -7.95174159e+03 13 2.08247867e+03 3.23561322e+03 -8.86217185e+02 | 2.08247867e+03 3.23561322e+03 -8.86217185e+02 14 2.70571440e+03 -2.38375173e+03 3.58574975e+03 | 2.70571440e+03 -2.38375173e+03 3.58574975e+03 15 -9.04960236e+02 6.32674612e+03 5.25220903e+03 | -9.04960236e+02 6.32674612e+03 5.25220903e+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)) = 2564.8970607678434 2^p V(r_1,...,r_N) = 2564.8970607678416 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.25006554e+02 -4.91202832e+03 -5.27268746e+03 | 1.25006554e+02 -4.91202832e+03 -5.27268746e+03 1 6.90673708e+02 6.87990324e+02 -7.26280873e+02 | 6.90673708e+02 6.87990324e+02 -7.26280873e+02 2 1.13518706e+02 -5.21127086e+02 3.94761821e+02 | 1.13518706e+02 -5.21127086e+02 3.94761821e+02 3 -9.29198968e+02 4.74516508e+03 5.60420651e+03 | -9.29198968e+02 4.74516508e+03 5.60420651e+03 4 1.25006554e+02 -4.91202832e+03 -5.27268746e+03 | 1.25006554e+02 -4.91202832e+03 -5.27268746e+03 5 6.90673708e+02 6.87990324e+02 -7.26280873e+02 | 6.90673708e+02 6.87990324e+02 -7.26280873e+02 6 1.13518706e+02 -5.21127086e+02 3.94761821e+02 | 1.13518706e+02 -5.21127086e+02 3.94761821e+02 7 -9.29198968e+02 4.74516508e+03 5.60420651e+03 | -9.29198968e+02 4.74516508e+03 5.60420651e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 5935.0677026248295 2^p V(r_1,...,r_N) = 5935.067702624836 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.29492772e+03 1.83501625e+03 -2.16623555e+03 | -3.29492772e+03 1.83501625e+03 -2.16623555e+03 1 2.65647286e+03 -2.12977661e+03 -1.80005355e+03 | 2.65647286e+03 -2.12977661e+03 -1.80005355e+03 2 2.32119242e+03 1.09143071e+03 2.62559149e+03 | 2.32119242e+03 1.09143071e+03 2.62559149e+03 3 -1.68273756e+03 -7.96670347e+02 1.34069760e+03 | -1.68273756e+03 -7.96670347e+02 1.34069760e+03 4 -3.29492772e+03 1.83501625e+03 -2.16623555e+03 | -3.29492772e+03 1.83501625e+03 -2.16623555e+03 5 2.65647286e+03 -2.12977661e+03 -1.80005355e+03 | 2.65647286e+03 -2.12977661e+03 -1.80005355e+03 6 2.32119242e+03 1.09143071e+03 2.62559149e+03 | 2.32119242e+03 1.09143071e+03 2.62559149e+03 7 -1.68273756e+03 -7.96670347e+02 1.34069760e+03 | -1.68273756e+03 -7.96670347e+02 1.34069760e+03 8 -3.29492772e+03 1.83501625e+03 -2.16623555e+03 | -3.29492772e+03 1.83501625e+03 -2.16623555e+03 9 2.65647286e+03 -2.12977661e+03 -1.80005355e+03 | 2.65647286e+03 -2.12977661e+03 -1.80005355e+03 10 2.32119242e+03 1.09143071e+03 2.62559149e+03 | 2.32119242e+03 1.09143071e+03 2.62559149e+03 11 -1.68273756e+03 -7.96670347e+02 1.34069760e+03 | -1.68273756e+03 -7.96670347e+02 1.34069760e+03 12 -3.29492772e+03 1.83501625e+03 -2.16623555e+03 | -3.29492772e+03 1.83501625e+03 -2.16623555e+03 13 2.65647286e+03 -2.12977661e+03 -1.80005355e+03 | 2.65647286e+03 -2.12977661e+03 -1.80005355e+03 14 2.32119242e+03 1.09143071e+03 2.62559149e+03 | 2.32119242e+03 1.09143071e+03 2.62559149e+03 15 -1.68273756e+03 -7.96670347e+02 1.34069760e+03 | -1.68273756e+03 -7.96670347e+02 1.34069760e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2354.958961077872 2^p V(r_1,...,r_N) = 2354.958961077873 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.43090023e+02 -6.60168423e+02 -1.22571025e+03 | -8.43090023e+02 -6.60168423e+02 -1.22571025e+03 1 2.06285702e+03 -8.02924240e+02 -2.62331724e+03 | 2.06285702e+03 -8.02924240e+02 -2.62331724e+03 2 1.55204878e+03 1.93216796e+03 1.75631390e+03 | 1.55204878e+03 1.93216796e+03 1.75631390e+03 3 -2.77181578e+03 -4.69075293e+02 2.09271358e+03 | -2.77181578e+03 -4.69075293e+02 2.09271358e+03 4 -8.43090023e+02 -6.60168423e+02 -1.22571025e+03 | -8.43090023e+02 -6.60168423e+02 -1.22571025e+03 5 2.06285702e+03 -8.02924240e+02 -2.62331724e+03 | 2.06285702e+03 -8.02924240e+02 -2.62331724e+03 6 1.55204878e+03 1.93216796e+03 1.75631390e+03 | 1.55204878e+03 1.93216796e+03 1.75631390e+03 7 -2.77181578e+03 -4.69075293e+02 2.09271358e+03 | -2.77181578e+03 -4.69075293e+02 2.09271358e+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)) = 2758.699096972016 2^p V(r_1,...,r_N) = 2758.6990969720155 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.10586679e+03 -3.12548290e+03 3.44635913e+03 | -1.10586679e+03 -3.12548290e+03 3.44635913e+03 1 1.19660415e+03 1.62042638e+03 1.50455092e+03 | 1.19660415e+03 1.62042638e+03 1.50455092e+03 2 1.82698448e+03 -1.70555370e+03 -9.72812845e+02 | 1.82698448e+03 -1.70555370e+03 -9.72812845e+02 3 -1.91772185e+03 3.21061022e+03 -3.97809720e+03 | -1.91772185e+03 3.21061022e+03 -3.97809720e+03 4 -1.10586679e+03 -3.12548290e+03 3.44635913e+03 | -1.10586679e+03 -3.12548290e+03 3.44635913e+03 5 1.19660415e+03 1.62042638e+03 1.50455092e+03 | 1.19660415e+03 1.62042638e+03 1.50455092e+03 6 1.82698448e+03 -1.70555370e+03 -9.72812845e+02 | 1.82698448e+03 -1.70555370e+03 -9.72812845e+02 7 -1.91772185e+03 3.21061022e+03 -3.97809720e+03 | -1.91772185e+03 3.21061022e+03 -3.97809720e+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)) = 13355.826783945724 2^p V(r_1,...,r_N) = 13355.82678394563 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.57230040e+03 1.97403228e+03 -1.56666835e+03 | -2.57230040e+03 1.97403228e+03 -1.56666835e+03 1 3.16871902e+03 -2.74169295e+03 -3.41076802e+03 | 3.16871902e+03 -2.74169295e+03 -3.41076802e+03 2 1.52132807e+03 1.47280985e+03 2.93186099e+03 | 1.52132807e+03 1.47280985e+03 2.93186099e+03 3 -2.11774669e+03 -7.05149191e+02 2.04557537e+03 | -2.11774669e+03 -7.05149191e+02 2.04557537e+03 4 -2.57230040e+03 1.97403228e+03 -1.56666835e+03 | -2.57230040e+03 1.97403228e+03 -1.56666835e+03 5 3.16871902e+03 -2.74169295e+03 -3.41076802e+03 | 3.16871902e+03 -2.74169295e+03 -3.41076802e+03 6 1.52132807e+03 1.47280985e+03 2.93186099e+03 | 1.52132807e+03 1.47280985e+03 2.93186099e+03 7 -2.11774669e+03 -7.05149191e+02 2.04557537e+03 | -2.11774669e+03 -7.05149191e+02 2.04557537e+03 8 -2.57230040e+03 1.97403228e+03 -1.56666835e+03 | -2.57230040e+03 1.97403228e+03 -1.56666835e+03 9 3.16871902e+03 -2.74169295e+03 -3.41076802e+03 | 3.16871902e+03 -2.74169295e+03 -3.41076802e+03 10 1.52132807e+03 1.47280985e+03 2.93186099e+03 | 1.52132807e+03 1.47280985e+03 2.93186099e+03 11 -2.11774669e+03 -7.05149191e+02 2.04557537e+03 | -2.11774669e+03 -7.05149191e+02 2.04557537e+03 12 -2.57230040e+03 1.97403228e+03 -1.56666835e+03 | -2.57230040e+03 1.97403228e+03 -1.56666835e+03 13 3.16871902e+03 -2.74169295e+03 -3.41076802e+03 | 3.16871902e+03 -2.74169295e+03 -3.41076802e+03 14 1.52132807e+03 1.47280985e+03 2.93186099e+03 | 1.52132807e+03 1.47280985e+03 2.93186099e+03 15 -2.11774669e+03 -7.05149191e+02 2.04557537e+03 | -2.11774669e+03 -7.05149191e+02 2.04557537e+03 16 -2.57230040e+03 1.97403228e+03 -1.56666835e+03 | -2.57230040e+03 1.97403228e+03 -1.56666835e+03 17 3.16871902e+03 -2.74169295e+03 -3.41076802e+03 | 3.16871902e+03 -2.74169295e+03 -3.41076802e+03 18 1.52132807e+03 1.47280985e+03 2.93186099e+03 | 1.52132807e+03 1.47280985e+03 2.93186099e+03 19 -2.11774669e+03 -7.05149191e+02 2.04557537e+03 | -2.11774669e+03 -7.05149191e+02 2.04557537e+03 20 -2.57230040e+03 1.97403228e+03 -1.56666835e+03 | -2.57230040e+03 1.97403228e+03 -1.56666835e+03 21 3.16871902e+03 -2.74169295e+03 -3.41076802e+03 | 3.16871902e+03 -2.74169295e+03 -3.41076802e+03 22 1.52132807e+03 1.47280985e+03 2.93186099e+03 | 1.52132807e+03 1.47280985e+03 2.93186099e+03 23 -2.11774669e+03 -7.05149191e+02 2.04557537e+03 | -2.11774669e+03 -7.05149191e+02 2.04557537e+03 24 -2.57230040e+03 1.97403228e+03 -1.56666835e+03 | -2.57230040e+03 1.97403228e+03 -1.56666835e+03 25 3.16871902e+03 -2.74169295e+03 -3.41076802e+03 | 3.16871902e+03 -2.74169295e+03 -3.41076802e+03 26 1.52132807e+03 1.47280985e+03 2.93186099e+03 | 1.52132807e+03 1.47280985e+03 2.93186099e+03 27 -2.11774669e+03 -7.05149191e+02 2.04557537e+03 | -2.11774669e+03 -7.05149191e+02 2.04557537e+03 28 -2.57230040e+03 1.97403228e+03 -1.56666835e+03 | -2.57230040e+03 1.97403228e+03 -1.56666835e+03 29 3.16871902e+03 -2.74169295e+03 -3.41076802e+03 | 3.16871902e+03 -2.74169295e+03 -3.41076802e+03 30 1.52132807e+03 1.47280985e+03 2.93186099e+03 | 1.52132807e+03 1.47280985e+03 2.93186099e+03 31 -2.11774669e+03 -7.05149191e+02 2.04557537e+03 | -2.11774669e+03 -7.05149191e+02 2.04557537e+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)) = 5347.790135195489 2^p V(r_1,...,r_N) = 5347.790135195506 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.68420559e+02 1.21665294e+03 -1.49519249e+03 | 6.68420559e+02 1.21665294e+03 -1.49519249e+03 1 -7.72268492e+02 -7.58397013e+02 -9.81395351e+02 | -7.72268492e+02 -7.58397013e+02 -9.81395351e+02 2 -4.17670320e+03 3.86987579e+03 7.85634497e+02 | -4.17670320e+03 3.86987579e+03 7.85634497e+02 3 4.28055114e+03 -4.32813172e+03 1.69095335e+03 | 4.28055114e+03 -4.32813172e+03 1.69095335e+03 4 6.68420559e+02 1.21665294e+03 -1.49519249e+03 | 6.68420559e+02 1.21665294e+03 -1.49519249e+03 5 -7.72268492e+02 -7.58397013e+02 -9.81395351e+02 | -7.72268492e+02 -7.58397013e+02 -9.81395351e+02 6 -4.17670320e+03 3.86987579e+03 7.85634497e+02 | -4.17670320e+03 3.86987579e+03 7.85634497e+02 7 4.28055114e+03 -4.32813172e+03 1.69095335e+03 | 4.28055114e+03 -4.32813172e+03 1.69095335e+03 8 6.68420559e+02 1.21665294e+03 -1.49519249e+03 | 6.68420559e+02 1.21665294e+03 -1.49519249e+03 9 -7.72268492e+02 -7.58397013e+02 -9.81395351e+02 | -7.72268492e+02 -7.58397013e+02 -9.81395351e+02 10 -4.17670320e+03 3.86987579e+03 7.85634497e+02 | -4.17670320e+03 3.86987579e+03 7.85634497e+02 11 4.28055114e+03 -4.32813172e+03 1.69095335e+03 | 4.28055114e+03 -4.32813172e+03 1.69095335e+03 12 6.68420559e+02 1.21665294e+03 -1.49519249e+03 | 6.68420559e+02 1.21665294e+03 -1.49519249e+03 13 -7.72268492e+02 -7.58397013e+02 -9.81395351e+02 | -7.72268492e+02 -7.58397013e+02 -9.81395351e+02 14 -4.17670320e+03 3.86987579e+03 7.85634497e+02 | -4.17670320e+03 3.86987579e+03 7.85634497e+02 15 4.28055114e+03 -4.32813172e+03 1.69095335e+03 | 4.28055114e+03 -4.32813172e+03 1.69095335e+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)) = 9668.820849858697 2^p V(r_1,...,r_N) = 9668.820849858736 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.33607601e+03 -2.68292277e+03 3.77472715e+03 | -5.33607601e+03 -2.68292277e+03 3.77472715e+03 1 1.85010360e+03 5.36458206e+03 5.30357949e+03 | 1.85010360e+03 5.36458206e+03 5.30357949e+03 2 2.06540685e+03 -3.89671111e+03 -7.32144113e+03 | 2.06540685e+03 -3.89671111e+03 -7.32144113e+03 3 1.42056556e+03 1.21505181e+03 -1.75686551e+03 | 1.42056556e+03 1.21505181e+03 -1.75686551e+03 4 -5.33607601e+03 -2.68292277e+03 3.77472715e+03 | -5.33607601e+03 -2.68292277e+03 3.77472715e+03 5 1.85010360e+03 5.36458206e+03 5.30357949e+03 | 1.85010360e+03 5.36458206e+03 5.30357949e+03 6 2.06540685e+03 -3.89671111e+03 -7.32144113e+03 | 2.06540685e+03 -3.89671111e+03 -7.32144113e+03 7 1.42056556e+03 1.21505181e+03 -1.75686551e+03 | 1.42056556e+03 1.21505181e+03 -1.75686551e+03 8 -5.33607601e+03 -2.68292277e+03 3.77472715e+03 | -5.33607601e+03 -2.68292277e+03 3.77472715e+03 9 1.85010360e+03 5.36458206e+03 5.30357949e+03 | 1.85010360e+03 5.36458206e+03 5.30357949e+03 10 2.06540685e+03 -3.89671111e+03 -7.32144113e+03 | 2.06540685e+03 -3.89671111e+03 -7.32144113e+03 11 1.42056556e+03 1.21505181e+03 -1.75686551e+03 | 1.42056556e+03 1.21505181e+03 -1.75686551e+03 12 -5.33607601e+03 -2.68292277e+03 3.77472715e+03 | -5.33607601e+03 -2.68292277e+03 3.77472715e+03 13 1.85010360e+03 5.36458206e+03 5.30357949e+03 | 1.85010360e+03 5.36458206e+03 5.30357949e+03 14 2.06540685e+03 -3.89671111e+03 -7.32144113e+03 | 2.06540685e+03 -3.89671111e+03 -7.32144113e+03 15 1.42056556e+03 1.21505181e+03 -1.75686551e+03 | 1.42056556e+03 1.21505181e+03 -1.75686551e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1814.3298647861545 2^p V(r_1,...,r_N) = 1814.3298647861538 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.28045798e+03 -1.07657476e+03 -2.17684029e+03 | -1.28045798e+03 -1.07657476e+03 -2.17684029e+03 1 3.57856190e+02 4.47644812e+02 -4.26014897e+02 | 3.57856190e+02 4.47644812e+02 -4.26014897e+02 2 2.88446737e+03 -2.10068197e+03 1.35116225e+03 | 2.88446737e+03 -2.10068197e+03 1.35116225e+03 3 -1.96186558e+03 2.72961192e+03 1.25169294e+03 | -1.96186558e+03 2.72961192e+03 1.25169294e+03 4 -1.28045798e+03 -1.07657476e+03 -2.17684029e+03 | -1.28045798e+03 -1.07657476e+03 -2.17684029e+03 5 3.57856190e+02 4.47644812e+02 -4.26014897e+02 | 3.57856190e+02 4.47644812e+02 -4.26014897e+02 6 2.88446737e+03 -2.10068197e+03 1.35116225e+03 | 2.88446737e+03 -2.10068197e+03 1.35116225e+03 7 -1.96186558e+03 2.72961192e+03 1.25169294e+03 | -1.96186558e+03 2.72961192e+03 1.25169294e+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)) = 41487.76453802206 2^p V(r_1,...,r_N) = 41487.76453802204 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.42569705e+04 2.84799558e+04 -3.37607677e+04 | -1.42569705e+04 2.84799558e+04 -3.37607677e+04 1 5.81332651e+03 6.78611810e+02 -4.46508169e+03 | 5.81332651e+03 6.78611810e+02 -4.46508169e+03 2 2.42563943e+04 1.59162161e+04 1.64138049e+04 | 2.42563943e+04 1.59162161e+04 1.64138049e+04 3 -1.58127504e+04 -4.50747837e+04 2.18120445e+04 | -1.58127504e+04 -4.50747837e+04 2.18120445e+04 4 -1.42569705e+04 2.84799558e+04 -3.37607677e+04 | -1.42569705e+04 2.84799558e+04 -3.37607677e+04 5 5.81332651e+03 6.78611810e+02 -4.46508169e+03 | 5.81332651e+03 6.78611810e+02 -4.46508169e+03 6 2.42563943e+04 1.59162161e+04 1.64138049e+04 | 2.42563943e+04 1.59162161e+04 1.64138049e+04 7 -1.58127504e+04 -4.50747837e+04 2.18120445e+04 | -1.58127504e+04 -4.50747837e+04 2.18120445e+04 8 -1.42569705e+04 2.84799558e+04 -3.37607677e+04 | -1.42569705e+04 2.84799558e+04 -3.37607677e+04 9 5.81332651e+03 6.78611810e+02 -4.46508169e+03 | 5.81332651e+03 6.78611810e+02 -4.46508169e+03 10 2.42563943e+04 1.59162161e+04 1.64138049e+04 | 2.42563943e+04 1.59162161e+04 1.64138049e+04 11 -1.58127504e+04 -4.50747837e+04 2.18120445e+04 | -1.58127504e+04 -4.50747837e+04 2.18120445e+04 12 -1.42569705e+04 2.84799558e+04 -3.37607677e+04 | -1.42569705e+04 2.84799558e+04 -3.37607677e+04 13 5.81332651e+03 6.78611810e+02 -4.46508169e+03 | 5.81332651e+03 6.78611810e+02 -4.46508169e+03 14 2.42563943e+04 1.59162161e+04 1.64138049e+04 | 2.42563943e+04 1.59162161e+04 1.64138049e+04 15 -1.58127504e+04 -4.50747837e+04 2.18120445e+04 | -1.58127504e+04 -4.50747837e+04 2.18120445e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1007.9404984239522 2^p V(r_1,...,r_N) = 1007.9404984239519 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.25168495e+02 -1.26178596e+03 -1.69254024e+03 | -2.25168495e+02 -1.26178596e+03 -1.69254024e+03 1 3.27163442e+02 -1.02343889e+02 -1.96492087e+02 | 3.27163442e+02 -1.02343889e+02 -1.96492087e+02 2 6.22900131e+02 -3.11793429e+02 3.76430364e+02 | 6.22900131e+02 -3.11793429e+02 3.76430364e+02 3 -7.24895079e+02 1.67592327e+03 1.51260196e+03 | -7.24895079e+02 1.67592327e+03 1.51260196e+03 4 -2.25168495e+02 -1.26178596e+03 -1.69254024e+03 | -2.25168495e+02 -1.26178596e+03 -1.69254024e+03 5 3.27163442e+02 -1.02343889e+02 -1.96492087e+02 | 3.27163442e+02 -1.02343889e+02 -1.96492087e+02 6 6.22900131e+02 -3.11793429e+02 3.76430364e+02 | 6.22900131e+02 -3.11793429e+02 3.76430364e+02 7 -7.24895079e+02 1.67592327e+03 1.51260196e+03 | -7.24895079e+02 1.67592327e+03 1.51260196e+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)) = 4338.5367872819925 2^p V(r_1,...,r_N) = 4338.536787281996 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.50273266e+03 -5.26839763e+03 -1.42666914e+03 | -5.50273266e+03 -5.26839763e+03 -1.42666914e+03 1 5.16914584e+03 6.24990703e+03 -1.99253475e+03 | 5.16914584e+03 6.24990703e+03 -1.99253475e+03 2 3.12277929e+03 -3.13802662e+03 2.31770589e+03 | 3.12277929e+03 -3.13802662e+03 2.31770589e+03 3 -2.78919248e+03 2.15651721e+03 1.10149800e+03 | -2.78919248e+03 2.15651721e+03 1.10149800e+03 4 -5.50273266e+03 -5.26839763e+03 -1.42666914e+03 | -5.50273266e+03 -5.26839763e+03 -1.42666914e+03 5 5.16914584e+03 6.24990703e+03 -1.99253475e+03 | 5.16914584e+03 6.24990703e+03 -1.99253475e+03 6 3.12277929e+03 -3.13802662e+03 2.31770589e+03 | 3.12277929e+03 -3.13802662e+03 2.31770589e+03 7 -2.78919248e+03 2.15651721e+03 1.10149800e+03 | -2.78919248e+03 2.15651721e+03 1.10149800e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2493006.2968404517 2^p V(r_1,...,r_N) = 2493006.2968403394 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.89450679e+05 1.53838005e+05 -9.34024297e+04 | 1.89450679e+05 1.53838005e+05 -9.34024297e+04 1 6.03315779e+04 -1.73625843e+05 1.25593694e+05 | 6.03315779e+04 -1.73625843e+05 1.25593694e+05 2 4.45372193e+05 -4.59042306e+05 3.43569306e+04 | 4.45372193e+05 -4.59042306e+05 3.43569306e+04 3 -6.95154450e+05 4.78830144e+05 -6.65481952e+04 | -6.95154450e+05 4.78830144e+05 -6.65481952e+04 4 1.89450679e+05 1.53838005e+05 -9.34024297e+04 | 1.89450679e+05 1.53838005e+05 -9.34024297e+04 5 6.03315779e+04 -1.73625843e+05 1.25593694e+05 | 6.03315779e+04 -1.73625843e+05 1.25593694e+05 6 4.45372193e+05 -4.59042306e+05 3.43569306e+04 | 4.45372193e+05 -4.59042306e+05 3.43569306e+04 7 -6.95154450e+05 4.78830144e+05 -6.65481952e+04 | -6.95154450e+05 4.78830144e+05 -6.65481952e+04 8 1.89450679e+05 1.53838005e+05 -9.34024297e+04 | 1.89450679e+05 1.53838005e+05 -9.34024297e+04 9 6.03315779e+04 -1.73625843e+05 1.25593694e+05 | 6.03315779e+04 -1.73625843e+05 1.25593694e+05 10 4.45372193e+05 -4.59042306e+05 3.43569306e+04 | 4.45372193e+05 -4.59042306e+05 3.43569306e+04 11 -6.95154450e+05 4.78830144e+05 -6.65481952e+04 | -6.95154450e+05 4.78830144e+05 -6.65481952e+04 12 1.89450679e+05 1.53838005e+05 -9.34024297e+04 | 1.89450679e+05 1.53838005e+05 -9.34024297e+04 13 6.03315779e+04 -1.73625843e+05 1.25593694e+05 | 6.03315779e+04 -1.73625843e+05 1.25593694e+05 14 4.45372193e+05 -4.59042306e+05 3.43569306e+04 | 4.45372193e+05 -4.59042306e+05 3.43569306e+04 15 -6.95154450e+05 4.78830144e+05 -6.65481952e+04 | -6.95154450e+05 4.78830144e+05 -6.65481952e+04 16 1.89450679e+05 1.53838005e+05 -9.34024297e+04 | 1.89450679e+05 1.53838005e+05 -9.34024297e+04 17 6.03315779e+04 -1.73625843e+05 1.25593694e+05 | 6.03315779e+04 -1.73625843e+05 1.25593694e+05 18 4.45372193e+05 -4.59042306e+05 3.43569306e+04 | 4.45372193e+05 -4.59042306e+05 3.43569306e+04 19 -6.95154450e+05 4.78830144e+05 -6.65481952e+04 | -6.95154450e+05 4.78830144e+05 -6.65481952e+04 20 1.89450679e+05 1.53838005e+05 -9.34024297e+04 | 1.89450679e+05 1.53838005e+05 -9.34024297e+04 21 6.03315779e+04 -1.73625843e+05 1.25593694e+05 | 6.03315779e+04 -1.73625843e+05 1.25593694e+05 22 4.45372193e+05 -4.59042306e+05 3.43569306e+04 | 4.45372193e+05 -4.59042306e+05 3.43569306e+04 23 -6.95154450e+05 4.78830144e+05 -6.65481952e+04 | -6.95154450e+05 4.78830144e+05 -6.65481952e+04 24 1.89450679e+05 1.53838005e+05 -9.34024297e+04 | 1.89450679e+05 1.53838005e+05 -9.34024297e+04 25 6.03315779e+04 -1.73625843e+05 1.25593694e+05 | 6.03315779e+04 -1.73625843e+05 1.25593694e+05 26 4.45372193e+05 -4.59042306e+05 3.43569306e+04 | 4.45372193e+05 -4.59042306e+05 3.43569306e+04 27 -6.95154450e+05 4.78830144e+05 -6.65481952e+04 | -6.95154450e+05 4.78830144e+05 -6.65481952e+04 28 1.89450679e+05 1.53838005e+05 -9.34024297e+04 | 1.89450679e+05 1.53838005e+05 -9.34024297e+04 29 6.03315779e+04 -1.73625843e+05 1.25593694e+05 | 6.03315779e+04 -1.73625843e+05 1.25593694e+05 30 4.45372193e+05 -4.59042306e+05 3.43569306e+04 | 4.45372193e+05 -4.59042306e+05 3.43569306e+04 31 -6.95154450e+05 4.78830144e+05 -6.65481952e+04 | -6.95154450e+05 4.78830144e+05 -6.65481952e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2280261.1571329175 2^p V(r_1,...,r_N) = 2280261.157132916 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.42730712e+05 -9.43534620e+05 -6.25834463e+05 | 8.42730712e+05 -9.43534620e+05 -6.25834463e+05 1 -1.82550689e+06 1.11498717e+06 -1.10229831e+06 | -1.82550689e+06 1.11498717e+06 -1.10229831e+06 2 -2.97598512e+05 -2.14536248e+05 3.97153134e+05 | -2.97598512e+05 -2.14536248e+05 3.97153134e+05 3 1.28037470e+06 4.30837025e+04 1.33097963e+06 | 1.28037470e+06 4.30837025e+04 1.33097963e+06 4 8.42730712e+05 -9.43534620e+05 -6.25834463e+05 | 8.42730712e+05 -9.43534620e+05 -6.25834463e+05 5 -1.82550689e+06 1.11498717e+06 -1.10229831e+06 | -1.82550689e+06 1.11498717e+06 -1.10229831e+06 6 -2.97598512e+05 -2.14536248e+05 3.97153134e+05 | -2.97598512e+05 -2.14536248e+05 3.97153134e+05 7 1.28037470e+06 4.30837025e+04 1.33097963e+06 | 1.28037470e+06 4.30837025e+04 1.33097963e+06 8 8.42730712e+05 -9.43534620e+05 -6.25834463e+05 | 8.42730712e+05 -9.43534620e+05 -6.25834463e+05 9 -1.82550689e+06 1.11498717e+06 -1.10229831e+06 | -1.82550689e+06 1.11498717e+06 -1.10229831e+06 10 -2.97598512e+05 -2.14536248e+05 3.97153134e+05 | -2.97598512e+05 -2.14536248e+05 3.97153134e+05 11 1.28037470e+06 4.30837025e+04 1.33097963e+06 | 1.28037470e+06 4.30837025e+04 1.33097963e+06 12 8.42730712e+05 -9.43534620e+05 -6.25834463e+05 | 8.42730712e+05 -9.43534620e+05 -6.25834463e+05 13 -1.82550689e+06 1.11498717e+06 -1.10229831e+06 | -1.82550689e+06 1.11498717e+06 -1.10229831e+06 14 -2.97598512e+05 -2.14536248e+05 3.97153134e+05 | -2.97598512e+05 -2.14536248e+05 3.97153134e+05 15 1.28037470e+06 4.30837025e+04 1.33097963e+06 | 1.28037470e+06 4.30837025e+04 1.33097963e+06 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1462939.8890486346 2^p V(r_1,...,r_N) = 1462939.8890486336 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.30593118e+05 -7.96238210e+05 -1.04665618e+05 | -8.30593118e+05 -7.96238210e+05 -1.04665618e+05 1 8.20961295e+05 1.07926940e+06 -3.51535937e+05 | 8.20961295e+05 1.07926940e+06 -3.51535937e+05 2 9.24696425e+04 -4.76105424e+05 3.07955362e+05 | 9.24696425e+04 -4.76105424e+05 3.07955362e+05 3 -8.28378192e+04 1.93074235e+05 1.48246194e+05 | -8.28378192e+04 1.93074235e+05 1.48246194e+05 4 -8.30593118e+05 -7.96238210e+05 -1.04665618e+05 | -8.30593118e+05 -7.96238210e+05 -1.04665618e+05 5 8.20961295e+05 1.07926940e+06 -3.51535937e+05 | 8.20961295e+05 1.07926940e+06 -3.51535937e+05 6 9.24696425e+04 -4.76105424e+05 3.07955362e+05 | 9.24696425e+04 -4.76105424e+05 3.07955362e+05 7 -8.28378192e+04 1.93074235e+05 1.48246194e+05 | -8.28378192e+04 1.93074235e+05 1.48246194e+05 8 -8.30593118e+05 -7.96238210e+05 -1.04665618e+05 | -8.30593118e+05 -7.96238210e+05 -1.04665618e+05 9 8.20961295e+05 1.07926940e+06 -3.51535937e+05 | 8.20961295e+05 1.07926940e+06 -3.51535937e+05 10 9.24696425e+04 -4.76105424e+05 3.07955362e+05 | 9.24696425e+04 -4.76105424e+05 3.07955362e+05 11 -8.28378192e+04 1.93074235e+05 1.48246194e+05 | -8.28378192e+04 1.93074235e+05 1.48246194e+05 12 -8.30593118e+05 -7.96238210e+05 -1.04665618e+05 | -8.30593118e+05 -7.96238210e+05 -1.04665618e+05 13 8.20961295e+05 1.07926940e+06 -3.51535937e+05 | 8.20961295e+05 1.07926940e+06 -3.51535937e+05 14 9.24696425e+04 -4.76105424e+05 3.07955362e+05 | 9.24696425e+04 -4.76105424e+05 3.07955362e+05 15 -8.28378192e+04 1.93074235e+05 1.48246194e+05 | -8.28378192e+04 1.93074235e+05 1.48246194e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 531971.9930431279 2^p V(r_1,...,r_N) = 531971.9930431291 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.47553951e+04 -9.38418248e+05 -7.31821112e+05 | -5.47553951e+04 -9.38418248e+05 -7.31821112e+05 1 2.34448390e+05 1.30630559e+05 -2.75973715e+05 | 2.34448390e+05 1.30630559e+05 -2.75973715e+05 2 5.48808807e+04 -1.06063274e+05 1.01353855e+05 | 5.48808807e+04 -1.06063274e+05 1.01353855e+05 3 -2.34573875e+05 9.13850963e+05 9.06440972e+05 | -2.34573875e+05 9.13850963e+05 9.06440972e+05 4 -5.47553951e+04 -9.38418248e+05 -7.31821112e+05 | -5.47553951e+04 -9.38418248e+05 -7.31821112e+05 5 2.34448390e+05 1.30630559e+05 -2.75973715e+05 | 2.34448390e+05 1.30630559e+05 -2.75973715e+05 6 5.48808807e+04 -1.06063274e+05 1.01353855e+05 | 5.48808807e+04 -1.06063274e+05 1.01353855e+05 7 -2.34573875e+05 9.13850963e+05 9.06440972e+05 | -2.34573875e+05 9.13850963e+05 9.06440972e+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)) = 973011.7189451089 2^p V(r_1,...,r_N) = 973011.718945106 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.33019187e+05 9.78052090e+04 -2.55191725e+05 | -2.33019187e+05 9.78052090e+04 -2.55191725e+05 1 2.36889126e+05 -1.77186865e+05 -3.37243099e+05 | 2.36889126e+05 -1.77186865e+05 -3.37243099e+05 2 4.51690718e+05 4.30200274e+05 3.34834964e+05 | 4.51690718e+05 4.30200274e+05 3.34834964e+05 3 -4.55560657e+05 -3.50818618e+05 2.57599861e+05 | -4.55560657e+05 -3.50818618e+05 2.57599861e+05 4 -2.33019187e+05 9.78052090e+04 -2.55191725e+05 | -2.33019187e+05 9.78052090e+04 -2.55191725e+05 5 2.36889126e+05 -1.77186865e+05 -3.37243099e+05 | 2.36889126e+05 -1.77186865e+05 -3.37243099e+05 6 4.51690718e+05 4.30200274e+05 3.34834964e+05 | 4.51690718e+05 4.30200274e+05 3.34834964e+05 7 -4.55560657e+05 -3.50818618e+05 2.57599861e+05 | -4.55560657e+05 -3.50818618e+05 2.57599861e+05 8 -2.33019187e+05 9.78052090e+04 -2.55191725e+05 | -2.33019187e+05 9.78052090e+04 -2.55191725e+05 9 2.36889126e+05 -1.77186865e+05 -3.37243099e+05 | 2.36889126e+05 -1.77186865e+05 -3.37243099e+05 10 4.51690718e+05 4.30200274e+05 3.34834964e+05 | 4.51690718e+05 4.30200274e+05 3.34834964e+05 11 -4.55560657e+05 -3.50818618e+05 2.57599861e+05 | -4.55560657e+05 -3.50818618e+05 2.57599861e+05 12 -2.33019187e+05 9.78052090e+04 -2.55191725e+05 | -2.33019187e+05 9.78052090e+04 -2.55191725e+05 13 2.36889126e+05 -1.77186865e+05 -3.37243099e+05 | 2.36889126e+05 -1.77186865e+05 -3.37243099e+05 14 4.51690718e+05 4.30200274e+05 3.34834964e+05 | 4.51690718e+05 4.30200274e+05 3.34834964e+05 15 -4.55560657e+05 -3.50818618e+05 2.57599861e+05 | -4.55560657e+05 -3.50818618e+05 2.57599861e+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)) = 1137419.3044296335 2^p V(r_1,...,r_N) = 1137419.3044296335 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.10882404e+06 -4.47802086e+05 -1.59656972e+06 | -1.10882404e+06 -4.47802086e+05 -1.59656972e+06 1 5.09428416e+05 -4.57739898e+05 -7.81332933e+05 | 5.09428416e+05 -4.57739898e+05 -7.81332933e+05 2 1.11899596e+06 2.70727391e+05 1.48248316e+06 | 1.11899596e+06 2.70727391e+05 1.48248316e+06 3 -5.19600335e+05 6.34814593e+05 8.95419491e+05 | -5.19600335e+05 6.34814593e+05 8.95419491e+05 4 -1.10882404e+06 -4.47802086e+05 -1.59656972e+06 | -1.10882404e+06 -4.47802086e+05 -1.59656972e+06 5 5.09428416e+05 -4.57739898e+05 -7.81332933e+05 | 5.09428416e+05 -4.57739898e+05 -7.81332933e+05 6 1.11899596e+06 2.70727391e+05 1.48248316e+06 | 1.11899596e+06 2.70727391e+05 1.48248316e+06 7 -5.19600335e+05 6.34814593e+05 8.95419491e+05 | -5.19600335e+05 6.34814593e+05 8.95419491e+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)) = 249667.22016232964 2^p V(r_1,...,r_N) = 249667.22016232973 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.27835248e+05 -1.96809065e+05 -9.49477494e+04 | -1.27835248e+05 -1.96809065e+05 -9.49477494e+04 1 2.31876230e+05 1.80805287e+05 -1.54464019e+05 | 2.31876230e+05 1.80805287e+05 -1.54464019e+05 2 1.26146788e+05 -1.02373660e+05 7.27769513e+04 | 1.26146788e+05 -1.02373660e+05 7.27769513e+04 3 -2.30187769e+05 1.18377438e+05 1.76634817e+05 | -2.30187769e+05 1.18377438e+05 1.76634817e+05 4 -1.27835248e+05 -1.96809065e+05 -9.49477494e+04 | -1.27835248e+05 -1.96809065e+05 -9.49477494e+04 5 2.31876230e+05 1.80805287e+05 -1.54464019e+05 | 2.31876230e+05 1.80805287e+05 -1.54464019e+05 6 1.26146788e+05 -1.02373660e+05 7.27769513e+04 | 1.26146788e+05 -1.02373660e+05 7.27769513e+04 7 -2.30187769e+05 1.18377438e+05 1.76634817e+05 | -2.30187769e+05 1.18377438e+05 1.76634817e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 26394.8982284089 2^p V(r_1,...,r_N) = 26394.89822840755 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.01955853e+03 8.61815221e+02 -1.34802816e+03 | 4.01955853e+03 8.61815221e+02 -1.34802816e+03 1 -4.03396236e+03 2.99560893e+03 -4.20883473e+03 | -4.03396236e+03 2.99560893e+03 -4.20883473e+03 2 -5.27314498e+03 -5.78111587e+03 4.84082314e+03 | -5.27314498e+03 -5.78111587e+03 4.84082314e+03 3 5.28754881e+03 1.92369172e+03 7.16039751e+02 | 5.28754881e+03 1.92369172e+03 7.16039751e+02 4 4.01955853e+03 8.61815221e+02 -1.34802816e+03 | 4.01955853e+03 8.61815221e+02 -1.34802816e+03 5 -4.03396236e+03 2.99560893e+03 -4.20883473e+03 | -4.03396236e+03 2.99560893e+03 -4.20883473e+03 6 -5.27314498e+03 -5.78111587e+03 4.84082314e+03 | -5.27314498e+03 -5.78111587e+03 4.84082314e+03 7 5.28754881e+03 1.92369172e+03 7.16039751e+02 | 5.28754881e+03 1.92369172e+03 7.16039751e+02 8 4.01955853e+03 8.61815221e+02 -1.34802816e+03 | 4.01955853e+03 8.61815221e+02 -1.34802816e+03 9 -4.03396236e+03 2.99560893e+03 -4.20883473e+03 | -4.03396236e+03 2.99560893e+03 -4.20883473e+03 10 -5.27314498e+03 -5.78111587e+03 4.84082314e+03 | -5.27314498e+03 -5.78111587e+03 4.84082314e+03 11 5.28754881e+03 1.92369172e+03 7.16039751e+02 | 5.28754881e+03 1.92369172e+03 7.16039751e+02 12 4.01955853e+03 8.61815221e+02 -1.34802816e+03 | 4.01955853e+03 8.61815221e+02 -1.34802816e+03 13 -4.03396236e+03 2.99560893e+03 -4.20883473e+03 | -4.03396236e+03 2.99560893e+03 -4.20883473e+03 14 -5.27314498e+03 -5.78111587e+03 4.84082314e+03 | -5.27314498e+03 -5.78111587e+03 4.84082314e+03 15 5.28754881e+03 1.92369172e+03 7.16039751e+02 | 5.28754881e+03 1.92369172e+03 7.16039751e+02 16 4.01955853e+03 8.61815221e+02 -1.34802816e+03 | 4.01955853e+03 8.61815221e+02 -1.34802816e+03 17 -4.03396236e+03 2.99560893e+03 -4.20883473e+03 | -4.03396236e+03 2.99560893e+03 -4.20883473e+03 18 -5.27314498e+03 -5.78111587e+03 4.84082314e+03 | -5.27314498e+03 -5.78111587e+03 4.84082314e+03 19 5.28754881e+03 1.92369172e+03 7.16039751e+02 | 5.28754881e+03 1.92369172e+03 7.16039751e+02 20 4.01955853e+03 8.61815221e+02 -1.34802816e+03 | 4.01955853e+03 8.61815221e+02 -1.34802816e+03 21 -4.03396236e+03 2.99560893e+03 -4.20883473e+03 | -4.03396236e+03 2.99560893e+03 -4.20883473e+03 22 -5.27314498e+03 -5.78111587e+03 4.84082314e+03 | -5.27314498e+03 -5.78111587e+03 4.84082314e+03 23 5.28754881e+03 1.92369172e+03 7.16039751e+02 | 5.28754881e+03 1.92369172e+03 7.16039751e+02 24 4.01955853e+03 8.61815221e+02 -1.34802816e+03 | 4.01955853e+03 8.61815221e+02 -1.34802816e+03 25 -4.03396236e+03 2.99560893e+03 -4.20883473e+03 | -4.03396236e+03 2.99560893e+03 -4.20883473e+03 26 -5.27314498e+03 -5.78111587e+03 4.84082314e+03 | -5.27314498e+03 -5.78111587e+03 4.84082314e+03 27 5.28754881e+03 1.92369172e+03 7.16039751e+02 | 5.28754881e+03 1.92369172e+03 7.16039751e+02 28 4.01955853e+03 8.61815221e+02 -1.34802816e+03 | 4.01955853e+03 8.61815221e+02 -1.34802816e+03 29 -4.03396236e+03 2.99560893e+03 -4.20883473e+03 | -4.03396236e+03 2.99560893e+03 -4.20883473e+03 30 -5.27314498e+03 -5.78111587e+03 4.84082314e+03 | -5.27314498e+03 -5.78111587e+03 4.84082314e+03 31 5.28754881e+03 1.92369172e+03 7.16039751e+02 | 5.28754881e+03 1.92369172e+03 7.16039751e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 7884.092705209816 2^p V(r_1,...,r_N) = 7884.0927052098 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.38954990e+03 2.26131343e+03 -1.82592175e+03 | -1.38954990e+03 2.26131343e+03 -1.82592175e+03 1 1.40991967e+03 -4.93946779e+03 -3.62922412e+03 | 1.40991967e+03 -4.93946779e+03 -3.62922412e+03 2 1.89554317e+03 5.02468368e+03 3.43612519e+03 | 1.89554317e+03 5.02468368e+03 3.43612519e+03 3 -1.91591294e+03 -2.34652932e+03 2.01902068e+03 | -1.91591294e+03 -2.34652932e+03 2.01902068e+03 4 -1.38954990e+03 2.26131343e+03 -1.82592175e+03 | -1.38954990e+03 2.26131343e+03 -1.82592175e+03 5 1.40991967e+03 -4.93946779e+03 -3.62922412e+03 | 1.40991967e+03 -4.93946779e+03 -3.62922412e+03 6 1.89554317e+03 5.02468368e+03 3.43612519e+03 | 1.89554317e+03 5.02468368e+03 3.43612519e+03 7 -1.91591294e+03 -2.34652932e+03 2.01902068e+03 | -1.91591294e+03 -2.34652932e+03 2.01902068e+03 8 -1.38954990e+03 2.26131343e+03 -1.82592175e+03 | -1.38954990e+03 2.26131343e+03 -1.82592175e+03 9 1.40991967e+03 -4.93946779e+03 -3.62922412e+03 | 1.40991967e+03 -4.93946779e+03 -3.62922412e+03 10 1.89554317e+03 5.02468368e+03 3.43612519e+03 | 1.89554317e+03 5.02468368e+03 3.43612519e+03 11 -1.91591294e+03 -2.34652932e+03 2.01902068e+03 | -1.91591294e+03 -2.34652932e+03 2.01902068e+03 12 -1.38954990e+03 2.26131343e+03 -1.82592175e+03 | -1.38954990e+03 2.26131343e+03 -1.82592175e+03 13 1.40991967e+03 -4.93946779e+03 -3.62922412e+03 | 1.40991967e+03 -4.93946779e+03 -3.62922412e+03 14 1.89554317e+03 5.02468368e+03 3.43612519e+03 | 1.89554317e+03 5.02468368e+03 3.43612519e+03 15 -1.91591294e+03 -2.34652932e+03 2.01902068e+03 | -1.91591294e+03 -2.34652932e+03 2.01902068e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 21193.940585932196 2^p V(r_1,...,r_N) = 21193.94058593219 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.29615773e+01 -5.79681671e+03 -5.07824263e+03 | 9.29615773e+01 -5.79681671e+03 -5.07824263e+03 1 1.48287482e+04 3.67809673e+03 -1.70514686e+04 | 1.48287482e+04 3.67809673e+03 -1.70514686e+04 2 2.44347024e+03 -6.07746300e+03 4.00572042e+03 | 2.44347024e+03 -6.07746300e+03 4.00572042e+03 3 -1.73651800e+04 8.19618298e+03 1.81239909e+04 | -1.73651800e+04 8.19618298e+03 1.81239909e+04 4 9.29615773e+01 -5.79681671e+03 -5.07824263e+03 | 9.29615773e+01 -5.79681671e+03 -5.07824263e+03 5 1.48287482e+04 3.67809673e+03 -1.70514686e+04 | 1.48287482e+04 3.67809673e+03 -1.70514686e+04 6 2.44347024e+03 -6.07746300e+03 4.00572042e+03 | 2.44347024e+03 -6.07746300e+03 4.00572042e+03 7 -1.73651800e+04 8.19618298e+03 1.81239909e+04 | -1.73651800e+04 8.19618298e+03 1.81239909e+04 8 9.29615773e+01 -5.79681671e+03 -5.07824263e+03 | 9.29615773e+01 -5.79681671e+03 -5.07824263e+03 9 1.48287482e+04 3.67809673e+03 -1.70514686e+04 | 1.48287482e+04 3.67809673e+03 -1.70514686e+04 10 2.44347024e+03 -6.07746300e+03 4.00572042e+03 | 2.44347024e+03 -6.07746300e+03 4.00572042e+03 11 -1.73651800e+04 8.19618298e+03 1.81239909e+04 | -1.73651800e+04 8.19618298e+03 1.81239909e+04 12 9.29615773e+01 -5.79681671e+03 -5.07824263e+03 | 9.29615773e+01 -5.79681671e+03 -5.07824263e+03 13 1.48287482e+04 3.67809673e+03 -1.70514686e+04 | 1.48287482e+04 3.67809673e+03 -1.70514686e+04 14 2.44347024e+03 -6.07746300e+03 4.00572042e+03 | 2.44347024e+03 -6.07746300e+03 4.00572042e+03 15 -1.73651800e+04 8.19618298e+03 1.81239909e+04 | -1.73651800e+04 8.19618298e+03 1.81239909e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 4179.344894767867 2^p V(r_1,...,r_N) = 4179.344894767868 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.54168739e+03 -1.07596657e+03 -3.30393180e+03 | 2.54168739e+03 -1.07596657e+03 -3.30393180e+03 1 -6.54772182e+02 1.27367411e+03 -1.49946698e+03 | -6.54772182e+02 1.27367411e+03 -1.49946698e+03 2 -7.31677089e+03 -6.79689003e+03 2.26947566e+03 | -7.31677089e+03 -6.79689003e+03 2.26947566e+03 3 5.42985568e+03 6.59918249e+03 2.53392312e+03 | 5.42985568e+03 6.59918249e+03 2.53392312e+03 4 2.54168739e+03 -1.07596657e+03 -3.30393180e+03 | 2.54168739e+03 -1.07596657e+03 -3.30393180e+03 5 -6.54772182e+02 1.27367411e+03 -1.49946698e+03 | -6.54772182e+02 1.27367411e+03 -1.49946698e+03 6 -7.31677089e+03 -6.79689003e+03 2.26947566e+03 | -7.31677089e+03 -6.79689003e+03 2.26947566e+03 7 5.42985568e+03 6.59918249e+03 2.53392312e+03 | 5.42985568e+03 6.59918249e+03 2.53392312e+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)) = 14539.527050448387 2^p V(r_1,...,r_N) = 14539.527050448436 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.41428775e+03 9.01003145e+03 -1.36189243e+03 | -8.41428775e+03 9.01003145e+03 -1.36189243e+03 1 1.04499565e+04 -1.11934649e+04 -5.93870956e+03 | 1.04499565e+04 -1.11934649e+04 -5.93870956e+03 2 3.06978101e+03 4.31265095e+03 3.44999236e+03 | 3.06978101e+03 4.31265095e+03 3.44999236e+03 3 -5.10544975e+03 -2.12921746e+03 3.85060963e+03 | -5.10544975e+03 -2.12921746e+03 3.85060963e+03 4 -8.41428775e+03 9.01003145e+03 -1.36189243e+03 | -8.41428775e+03 9.01003145e+03 -1.36189243e+03 5 1.04499565e+04 -1.11934649e+04 -5.93870956e+03 | 1.04499565e+04 -1.11934649e+04 -5.93870956e+03 6 3.06978101e+03 4.31265095e+03 3.44999236e+03 | 3.06978101e+03 4.31265095e+03 3.44999236e+03 7 -5.10544975e+03 -2.12921746e+03 3.85060963e+03 | -5.10544975e+03 -2.12921746e+03 3.85060963e+03 8 -8.41428775e+03 9.01003145e+03 -1.36189243e+03 | -8.41428775e+03 9.01003145e+03 -1.36189243e+03 9 1.04499565e+04 -1.11934649e+04 -5.93870956e+03 | 1.04499565e+04 -1.11934649e+04 -5.93870956e+03 10 3.06978101e+03 4.31265095e+03 3.44999236e+03 | 3.06978101e+03 4.31265095e+03 3.44999236e+03 11 -5.10544975e+03 -2.12921746e+03 3.85060963e+03 | -5.10544975e+03 -2.12921746e+03 3.85060963e+03 12 -8.41428775e+03 9.01003145e+03 -1.36189243e+03 | -8.41428775e+03 9.01003145e+03 -1.36189243e+03 13 1.04499565e+04 -1.11934649e+04 -5.93870956e+03 | 1.04499565e+04 -1.11934649e+04 -5.93870956e+03 14 3.06978101e+03 4.31265095e+03 3.44999236e+03 | 3.06978101e+03 4.31265095e+03 3.44999236e+03 15 -5.10544975e+03 -2.12921746e+03 3.85060963e+03 | -5.10544975e+03 -2.12921746e+03 3.85060963e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1812.4930527575502 2^p V(r_1,...,r_N) = 1812.49305275755 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.37697641e+02 5.70313208e+02 -6.79780947e+02 | -9.37697641e+02 5.70313208e+02 -6.79780947e+02 1 8.70513027e+02 -4.47114287e+02 -3.66426815e+02 | 8.70513027e+02 -4.47114287e+02 -3.66426815e+02 2 2.73907758e+03 -8.79042271e+02 6.01697020e+02 | 2.73907758e+03 -8.79042271e+02 6.01697020e+02 3 -2.67189297e+03 7.55843350e+02 4.44510741e+02 | -2.67189297e+03 7.55843350e+02 4.44510741e+02 4 -9.37697641e+02 5.70313208e+02 -6.79780947e+02 | -9.37697641e+02 5.70313208e+02 -6.79780947e+02 5 8.70513027e+02 -4.47114287e+02 -3.66426815e+02 | 8.70513027e+02 -4.47114287e+02 -3.66426815e+02 6 2.73907758e+03 -8.79042271e+02 6.01697020e+02 | 2.73907758e+03 -8.79042271e+02 6.01697020e+02 7 -2.67189297e+03 7.55843350e+02 4.44510741e+02 | -2.67189297e+03 7.55843350e+02 4.44510741e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 6433.229044328862 2^p V(r_1,...,r_N) = 6433.229044328857 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.06469205e+04 -2.98001047e+03 -9.65350882e+03 | -1.06469205e+04 -2.98001047e+03 -9.65350882e+03 1 4.19320193e+03 4.94003726e+03 -2.71309142e+03 | 4.19320193e+03 4.94003726e+03 -2.71309142e+03 2 9.05126999e+03 -3.46807271e+03 1.08867775e+04 | 9.05126999e+03 -3.46807271e+03 1.08867775e+04 3 -2.59755142e+03 1.50804591e+03 1.47982277e+03 | -2.59755142e+03 1.50804591e+03 1.47982277e+03 4 -1.06469205e+04 -2.98001047e+03 -9.65350882e+03 | -1.06469205e+04 -2.98001047e+03 -9.65350882e+03 5 4.19320193e+03 4.94003726e+03 -2.71309142e+03 | 4.19320193e+03 4.94003726e+03 -2.71309142e+03 6 9.05126999e+03 -3.46807271e+03 1.08867775e+04 | 9.05126999e+03 -3.46807271e+03 1.08867775e+04 7 -2.59755142e+03 1.50804591e+03 1.47982277e+03 | -2.59755142e+03 1.50804591e+03 1.47982277e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1845027.3691728222 2^p V(r_1,...,r_N) = 1845027.3691730532 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.17255666e+05 2.43944387e+05 -1.82055557e+05 | -4.17255666e+05 2.43944387e+05 -1.82055557e+05 1 2.33936385e+05 -6.03621272e+05 -3.18738334e+05 | 2.33936385e+05 -6.03621272e+05 -3.18738334e+05 2 1.16874231e+05 3.58338889e+05 4.06589216e+05 | 1.16874231e+05 3.58338889e+05 4.06589216e+05 3 6.64450500e+04 1.33799519e+03 9.42046751e+04 | 6.64450500e+04 1.33799519e+03 9.42046751e+04 4 -4.17255666e+05 2.43944387e+05 -1.82055557e+05 | -4.17255666e+05 2.43944387e+05 -1.82055557e+05 5 2.33936385e+05 -6.03621272e+05 -3.18738334e+05 | 2.33936385e+05 -6.03621272e+05 -3.18738334e+05 6 1.16874231e+05 3.58338889e+05 4.06589216e+05 | 1.16874231e+05 3.58338889e+05 4.06589216e+05 7 6.64450500e+04 1.33799519e+03 9.42046751e+04 | 6.64450500e+04 1.33799519e+03 9.42046751e+04 8 -4.17255666e+05 2.43944387e+05 -1.82055557e+05 | -4.17255666e+05 2.43944387e+05 -1.82055557e+05 9 2.33936385e+05 -6.03621272e+05 -3.18738334e+05 | 2.33936385e+05 -6.03621272e+05 -3.18738334e+05 10 1.16874231e+05 3.58338889e+05 4.06589216e+05 | 1.16874231e+05 3.58338889e+05 4.06589216e+05 11 6.64450500e+04 1.33799519e+03 9.42046751e+04 | 6.64450500e+04 1.33799519e+03 9.42046751e+04 12 -4.17255666e+05 2.43944387e+05 -1.82055557e+05 | -4.17255666e+05 2.43944387e+05 -1.82055557e+05 13 2.33936385e+05 -6.03621272e+05 -3.18738334e+05 | 2.33936385e+05 -6.03621272e+05 -3.18738334e+05 14 1.16874231e+05 3.58338889e+05 4.06589216e+05 | 1.16874231e+05 3.58338889e+05 4.06589216e+05 15 6.64450500e+04 1.33799519e+03 9.42046751e+04 | 6.64450500e+04 1.33799519e+03 9.42046751e+04 16 -4.17255666e+05 2.43944387e+05 -1.82055557e+05 | -4.17255666e+05 2.43944387e+05 -1.82055557e+05 17 2.33936385e+05 -6.03621272e+05 -3.18738334e+05 | 2.33936385e+05 -6.03621272e+05 -3.18738334e+05 18 1.16874231e+05 3.58338889e+05 4.06589216e+05 | 1.16874231e+05 3.58338889e+05 4.06589216e+05 19 6.64450500e+04 1.33799519e+03 9.42046751e+04 | 6.64450500e+04 1.33799519e+03 9.42046751e+04 20 -4.17255666e+05 2.43944387e+05 -1.82055557e+05 | -4.17255666e+05 2.43944387e+05 -1.82055557e+05 21 2.33936385e+05 -6.03621272e+05 -3.18738334e+05 | 2.33936385e+05 -6.03621272e+05 -3.18738334e+05 22 1.16874231e+05 3.58338889e+05 4.06589216e+05 | 1.16874231e+05 3.58338889e+05 4.06589216e+05 23 6.64450500e+04 1.33799519e+03 9.42046751e+04 | 6.64450500e+04 1.33799519e+03 9.42046751e+04 24 -4.17255666e+05 2.43944387e+05 -1.82055557e+05 | -4.17255666e+05 2.43944387e+05 -1.82055557e+05 25 2.33936385e+05 -6.03621272e+05 -3.18738334e+05 | 2.33936385e+05 -6.03621272e+05 -3.18738334e+05 26 1.16874231e+05 3.58338889e+05 4.06589216e+05 | 1.16874231e+05 3.58338889e+05 4.06589216e+05 27 6.64450500e+04 1.33799519e+03 9.42046751e+04 | 6.64450500e+04 1.33799519e+03 9.42046751e+04 28 -4.17255666e+05 2.43944387e+05 -1.82055557e+05 | -4.17255666e+05 2.43944387e+05 -1.82055557e+05 29 2.33936385e+05 -6.03621272e+05 -3.18738334e+05 | 2.33936385e+05 -6.03621272e+05 -3.18738334e+05 30 1.16874231e+05 3.58338889e+05 4.06589216e+05 | 1.16874231e+05 3.58338889e+05 4.06589216e+05 31 6.64450500e+04 1.33799519e+03 9.42046751e+04 | 6.64450500e+04 1.33799519e+03 9.42046751e+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)) = 2400602.773457041 2^p V(r_1,...,r_N) = 2400602.7734570727 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.58451587e+06 -1.48684656e+06 -6.73182761e+05 | -1.58451587e+06 -1.48684656e+06 -6.73182761e+05 1 5.07538658e+05 2.29493035e+06 -1.40752680e+06 | 5.07538658e+05 2.29493035e+06 -1.40752680e+06 2 1.14417481e+06 -8.26690196e+05 1.94557939e+06 | 1.14417481e+06 -8.26690196e+05 1.94557939e+06 3 -6.71976008e+04 1.86064054e+04 1.35130169e+05 | -6.71976008e+04 1.86064054e+04 1.35130169e+05 4 -1.58451587e+06 -1.48684656e+06 -6.73182761e+05 | -1.58451587e+06 -1.48684656e+06 -6.73182761e+05 5 5.07538658e+05 2.29493035e+06 -1.40752680e+06 | 5.07538658e+05 2.29493035e+06 -1.40752680e+06 6 1.14417481e+06 -8.26690196e+05 1.94557939e+06 | 1.14417481e+06 -8.26690196e+05 1.94557939e+06 7 -6.71976008e+04 1.86064054e+04 1.35130169e+05 | -6.71976008e+04 1.86064054e+04 1.35130169e+05 8 -1.58451587e+06 -1.48684656e+06 -6.73182761e+05 | -1.58451587e+06 -1.48684656e+06 -6.73182761e+05 9 5.07538658e+05 2.29493035e+06 -1.40752680e+06 | 5.07538658e+05 2.29493035e+06 -1.40752680e+06 10 1.14417481e+06 -8.26690196e+05 1.94557939e+06 | 1.14417481e+06 -8.26690196e+05 1.94557939e+06 11 -6.71976008e+04 1.86064054e+04 1.35130169e+05 | -6.71976008e+04 1.86064054e+04 1.35130169e+05 12 -1.58451587e+06 -1.48684656e+06 -6.73182761e+05 | -1.58451587e+06 -1.48684656e+06 -6.73182761e+05 13 5.07538658e+05 2.29493035e+06 -1.40752680e+06 | 5.07538658e+05 2.29493035e+06 -1.40752680e+06 14 1.14417481e+06 -8.26690196e+05 1.94557939e+06 | 1.14417481e+06 -8.26690196e+05 1.94557939e+06 15 -6.71976008e+04 1.86064054e+04 1.35130169e+05 | -6.71976008e+04 1.86064054e+04 1.35130169e+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)) = 521730.65686030715 2^p V(r_1,...,r_N) = 521730.65686031437 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.13699310e+05 -2.31922679e+05 -3.23894540e+04 | -2.13699310e+05 -2.31922679e+05 -3.23894540e+04 1 2.03767210e+05 2.77249567e+05 3.06163137e+04 | 2.03767210e+05 2.77249567e+05 3.06163137e+04 2 4.82533611e+04 -1.48682293e+05 5.37794210e+04 | 4.82533611e+04 -1.48682293e+05 5.37794210e+04 3 -3.83212614e+04 1.03355405e+05 -5.20062807e+04 | -3.83212614e+04 1.03355405e+05 -5.20062807e+04 4 -2.13699310e+05 -2.31922679e+05 -3.23894540e+04 | -2.13699310e+05 -2.31922679e+05 -3.23894540e+04 5 2.03767210e+05 2.77249567e+05 3.06163137e+04 | 2.03767210e+05 2.77249567e+05 3.06163137e+04 6 4.82533611e+04 -1.48682293e+05 5.37794210e+04 | 4.82533611e+04 -1.48682293e+05 5.37794210e+04 7 -3.83212614e+04 1.03355405e+05 -5.20062807e+04 | -3.83212614e+04 1.03355405e+05 -5.20062807e+04 8 -2.13699310e+05 -2.31922679e+05 -3.23894540e+04 | -2.13699310e+05 -2.31922679e+05 -3.23894540e+04 9 2.03767210e+05 2.77249567e+05 3.06163137e+04 | 2.03767210e+05 2.77249567e+05 3.06163137e+04 10 4.82533611e+04 -1.48682293e+05 5.37794210e+04 | 4.82533611e+04 -1.48682293e+05 5.37794210e+04 11 -3.83212614e+04 1.03355405e+05 -5.20062807e+04 | -3.83212614e+04 1.03355405e+05 -5.20062807e+04 12 -2.13699310e+05 -2.31922679e+05 -3.23894540e+04 | -2.13699310e+05 -2.31922679e+05 -3.23894540e+04 13 2.03767210e+05 2.77249567e+05 3.06163137e+04 | 2.03767210e+05 2.77249567e+05 3.06163137e+04 14 4.82533611e+04 -1.48682293e+05 5.37794210e+04 | 4.82533611e+04 -1.48682293e+05 5.37794210e+04 15 -3.83212614e+04 1.03355405e+05 -5.20062807e+04 | -3.83212614e+04 1.03355405e+05 -5.20062807e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1008862.5880208598 2^p V(r_1,...,r_N) = 1008862.5880208589 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.20725864e+06 -9.96912694e+05 -1.56661291e+06 | -1.20725864e+06 -9.96912694e+05 -1.56661291e+06 1 5.14487214e+05 3.63838505e+05 -4.89691020e+05 | 5.14487214e+05 3.63838505e+05 -4.89691020e+05 2 8.48929261e+05 -6.12144343e+05 7.88626755e+05 | 8.48929261e+05 -6.12144343e+05 7.88626755e+05 3 -1.56157834e+05 1.24521853e+06 1.26767717e+06 | -1.56157834e+05 1.24521853e+06 1.26767717e+06 4 -1.20725864e+06 -9.96912694e+05 -1.56661291e+06 | -1.20725864e+06 -9.96912694e+05 -1.56661291e+06 5 5.14487214e+05 3.63838505e+05 -4.89691020e+05 | 5.14487214e+05 3.63838505e+05 -4.89691020e+05 6 8.48929261e+05 -6.12144343e+05 7.88626755e+05 | 8.48929261e+05 -6.12144343e+05 7.88626755e+05 7 -1.56157834e+05 1.24521853e+06 1.26767717e+06 | -1.56157834e+05 1.24521853e+06 1.26767717e+06 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1861292.9008801114 2^p V(r_1,...,r_N) = 1861292.9008801314 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.46294294e+05 -2.45135049e+05 3.47365262e+05 | -2.46294294e+05 -2.45135049e+05 3.47365262e+05 1 3.45773818e+05 1.29281559e+06 1.74772765e+06 | 3.45773818e+05 1.29281559e+06 1.74772765e+06 2 5.45318340e+05 -1.36515473e+06 -1.65957440e+06 | 5.45318340e+05 -1.36515473e+06 -1.65957440e+06 3 -6.44797864e+05 3.17474191e+05 -4.35518505e+05 | -6.44797864e+05 3.17474191e+05 -4.35518505e+05 4 -2.46294294e+05 -2.45135049e+05 3.47365262e+05 | -2.46294294e+05 -2.45135049e+05 3.47365262e+05 5 3.45773818e+05 1.29281559e+06 1.74772765e+06 | 3.45773818e+05 1.29281559e+06 1.74772765e+06 6 5.45318340e+05 -1.36515473e+06 -1.65957440e+06 | 5.45318340e+05 -1.36515473e+06 -1.65957440e+06 7 -6.44797864e+05 3.17474191e+05 -4.35518505e+05 | -6.44797864e+05 3.17474191e+05 -4.35518505e+05 8 -2.46294294e+05 -2.45135049e+05 3.47365262e+05 | -2.46294294e+05 -2.45135049e+05 3.47365262e+05 9 3.45773818e+05 1.29281559e+06 1.74772765e+06 | 3.45773818e+05 1.29281559e+06 1.74772765e+06 10 5.45318340e+05 -1.36515473e+06 -1.65957440e+06 | 5.45318340e+05 -1.36515473e+06 -1.65957440e+06 11 -6.44797864e+05 3.17474191e+05 -4.35518505e+05 | -6.44797864e+05 3.17474191e+05 -4.35518505e+05 12 -2.46294294e+05 -2.45135049e+05 3.47365262e+05 | -2.46294294e+05 -2.45135049e+05 3.47365262e+05 13 3.45773818e+05 1.29281559e+06 1.74772765e+06 | 3.45773818e+05 1.29281559e+06 1.74772765e+06 14 5.45318340e+05 -1.36515473e+06 -1.65957440e+06 | 5.45318340e+05 -1.36515473e+06 -1.65957440e+06 15 -6.44797864e+05 3.17474191e+05 -4.35518505e+05 | -6.44797864e+05 3.17474191e+05 -4.35518505e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 541697.0356504192 2^p V(r_1,...,r_N) = 541697.0356504188 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.19113496e+05 -7.01600433e+05 -5.67350467e+05 | -3.19113496e+05 -7.01600433e+05 -5.67350467e+05 1 5.30797514e+05 1.30217851e+05 -4.69655992e+05 | 5.30797514e+05 1.30217851e+05 -4.69655992e+05 2 2.04924264e+05 -1.26745860e+05 1.58011390e+05 | 2.04924264e+05 -1.26745860e+05 1.58011390e+05 3 -4.16608282e+05 6.98128443e+05 8.78995069e+05 | -4.16608282e+05 6.98128443e+05 8.78995069e+05 4 -3.19113496e+05 -7.01600433e+05 -5.67350467e+05 | -3.19113496e+05 -7.01600433e+05 -5.67350467e+05 5 5.30797514e+05 1.30217851e+05 -4.69655992e+05 | 5.30797514e+05 1.30217851e+05 -4.69655992e+05 6 2.04924264e+05 -1.26745860e+05 1.58011390e+05 | 2.04924264e+05 -1.26745860e+05 1.58011390e+05 7 -4.16608282e+05 6.98128443e+05 8.78995069e+05 | -4.16608282e+05 6.98128443e+05 8.78995069e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1165270.4418040507 2^p V(r_1,...,r_N) = 1165270.4418040514 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.14201564e+05 -7.18003791e+05 -8.65177847e+05 | -6.14201564e+05 -7.18003791e+05 -8.65177847e+05 1 1.41078426e+06 8.71567447e+05 -1.07677284e+06 | 1.41078426e+06 8.71567447e+05 -1.07677284e+06 2 9.69533668e+05 -9.51364029e+05 4.18977925e+05 | 9.69533668e+05 -9.51364029e+05 4.18977925e+05 3 -1.76611636e+06 7.97800373e+05 1.52297276e+06 | -1.76611636e+06 7.97800373e+05 1.52297276e+06 4 -6.14201564e+05 -7.18003791e+05 -8.65177847e+05 | -6.14201564e+05 -7.18003791e+05 -8.65177847e+05 5 1.41078426e+06 8.71567447e+05 -1.07677284e+06 | 1.41078426e+06 8.71567447e+05 -1.07677284e+06 6 9.69533668e+05 -9.51364029e+05 4.18977925e+05 | 9.69533668e+05 -9.51364029e+05 4.18977925e+05 7 -1.76611636e+06 7.97800373e+05 1.52297276e+06 | -1.76611636e+06 7.97800373e+05 1.52297276e+06 ------------------------------------------------------------------------------------------------------------------------ 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)) = 20834.913477262766 2^p V(r_1,...,r_N) = 20834.91347726265 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.09007656e+03 -3.12636491e+03 -1.10396553e+03 | -3.09007656e+03 -3.12636491e+03 -1.10396553e+03 1 6.70755214e+03 1.23275835e+03 -5.23482253e+03 | 6.70755214e+03 1.23275835e+03 -5.23482253e+03 2 1.11792715e+03 2.87863438e+03 1.83894612e+03 | 1.11792715e+03 2.87863438e+03 1.83894612e+03 3 -4.73540273e+03 -9.85027814e+02 4.49984194e+03 | -4.73540273e+03 -9.85027814e+02 4.49984194e+03 4 -3.09007656e+03 -3.12636491e+03 -1.10396553e+03 | -3.09007656e+03 -3.12636491e+03 -1.10396553e+03 5 6.70755214e+03 1.23275835e+03 -5.23482253e+03 | 6.70755214e+03 1.23275835e+03 -5.23482253e+03 6 1.11792715e+03 2.87863438e+03 1.83894612e+03 | 1.11792715e+03 2.87863438e+03 1.83894612e+03 7 -4.73540273e+03 -9.85027814e+02 4.49984194e+03 | -4.73540273e+03 -9.85027814e+02 4.49984194e+03 8 -3.09007656e+03 -3.12636491e+03 -1.10396553e+03 | -3.09007656e+03 -3.12636491e+03 -1.10396553e+03 9 6.70755214e+03 1.23275835e+03 -5.23482253e+03 | 6.70755214e+03 1.23275835e+03 -5.23482253e+03 10 1.11792715e+03 2.87863438e+03 1.83894612e+03 | 1.11792715e+03 2.87863438e+03 1.83894612e+03 11 -4.73540273e+03 -9.85027814e+02 4.49984194e+03 | -4.73540273e+03 -9.85027814e+02 4.49984194e+03 12 -3.09007656e+03 -3.12636491e+03 -1.10396553e+03 | -3.09007656e+03 -3.12636491e+03 -1.10396553e+03 13 6.70755214e+03 1.23275835e+03 -5.23482253e+03 | 6.70755214e+03 1.23275835e+03 -5.23482253e+03 14 1.11792715e+03 2.87863438e+03 1.83894612e+03 | 1.11792715e+03 2.87863438e+03 1.83894612e+03 15 -4.73540273e+03 -9.85027814e+02 4.49984194e+03 | -4.73540273e+03 -9.85027814e+02 4.49984194e+03 16 -3.09007656e+03 -3.12636491e+03 -1.10396553e+03 | -3.09007656e+03 -3.12636491e+03 -1.10396553e+03 17 6.70755214e+03 1.23275835e+03 -5.23482253e+03 | 6.70755214e+03 1.23275835e+03 -5.23482253e+03 18 1.11792715e+03 2.87863438e+03 1.83894612e+03 | 1.11792715e+03 2.87863438e+03 1.83894612e+03 19 -4.73540273e+03 -9.85027814e+02 4.49984194e+03 | -4.73540273e+03 -9.85027814e+02 4.49984194e+03 20 -3.09007656e+03 -3.12636491e+03 -1.10396553e+03 | -3.09007656e+03 -3.12636491e+03 -1.10396553e+03 21 6.70755214e+03 1.23275835e+03 -5.23482253e+03 | 6.70755214e+03 1.23275835e+03 -5.23482253e+03 22 1.11792715e+03 2.87863438e+03 1.83894612e+03 | 1.11792715e+03 2.87863438e+03 1.83894612e+03 23 -4.73540273e+03 -9.85027814e+02 4.49984194e+03 | -4.73540273e+03 -9.85027814e+02 4.49984194e+03 24 -3.09007656e+03 -3.12636491e+03 -1.10396553e+03 | -3.09007656e+03 -3.12636491e+03 -1.10396553e+03 25 6.70755214e+03 1.23275835e+03 -5.23482253e+03 | 6.70755214e+03 1.23275835e+03 -5.23482253e+03 26 1.11792715e+03 2.87863438e+03 1.83894612e+03 | 1.11792715e+03 2.87863438e+03 1.83894612e+03 27 -4.73540273e+03 -9.85027814e+02 4.49984194e+03 | -4.73540273e+03 -9.85027814e+02 4.49984194e+03 28 -3.09007656e+03 -3.12636491e+03 -1.10396553e+03 | -3.09007656e+03 -3.12636491e+03 -1.10396553e+03 29 6.70755214e+03 1.23275835e+03 -5.23482253e+03 | 6.70755214e+03 1.23275835e+03 -5.23482253e+03 30 1.11792715e+03 2.87863438e+03 1.83894612e+03 | 1.11792715e+03 2.87863438e+03 1.83894612e+03 31 -4.73540273e+03 -9.85027814e+02 4.49984194e+03 | -4.73540273e+03 -9.85027814e+02 4.49984194e+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)) = 24079.952113850082 2^p V(r_1,...,r_N) = 24079.95211385021 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.80149781e+03 -5.89452168e+03 -8.55565893e+03 | -2.80149781e+03 -5.89452168e+03 -8.55565893e+03 1 3.75411001e+03 1.54476843e+03 -3.93501590e+03 | 3.75411001e+03 1.54476843e+03 -3.93501590e+03 2 2.10926176e+04 -2.17562291e+04 6.01022581e+03 | 2.10926176e+04 -2.17562291e+04 6.01022581e+03 3 -2.20452298e+04 2.61059823e+04 6.48044902e+03 | -2.20452298e+04 2.61059823e+04 6.48044902e+03 4 -2.80149781e+03 -5.89452168e+03 -8.55565893e+03 | -2.80149781e+03 -5.89452168e+03 -8.55565893e+03 5 3.75411001e+03 1.54476843e+03 -3.93501590e+03 | 3.75411001e+03 1.54476843e+03 -3.93501590e+03 6 2.10926176e+04 -2.17562291e+04 6.01022581e+03 | 2.10926176e+04 -2.17562291e+04 6.01022581e+03 7 -2.20452298e+04 2.61059823e+04 6.48044902e+03 | -2.20452298e+04 2.61059823e+04 6.48044902e+03 8 -2.80149781e+03 -5.89452168e+03 -8.55565893e+03 | -2.80149781e+03 -5.89452168e+03 -8.55565893e+03 9 3.75411001e+03 1.54476843e+03 -3.93501590e+03 | 3.75411001e+03 1.54476843e+03 -3.93501590e+03 10 2.10926176e+04 -2.17562291e+04 6.01022581e+03 | 2.10926176e+04 -2.17562291e+04 6.01022581e+03 11 -2.20452298e+04 2.61059823e+04 6.48044902e+03 | -2.20452298e+04 2.61059823e+04 6.48044902e+03 12 -2.80149781e+03 -5.89452168e+03 -8.55565893e+03 | -2.80149781e+03 -5.89452168e+03 -8.55565893e+03 13 3.75411001e+03 1.54476843e+03 -3.93501590e+03 | 3.75411001e+03 1.54476843e+03 -3.93501590e+03 14 2.10926176e+04 -2.17562291e+04 6.01022581e+03 | 2.10926176e+04 -2.17562291e+04 6.01022581e+03 15 -2.20452298e+04 2.61059823e+04 6.48044902e+03 | -2.20452298e+04 2.61059823e+04 6.48044902e+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)) = 13546.81578325746 2^p V(r_1,...,r_N) = 13546.815783257312 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.26743932e+03 -3.65675348e+03 -4.62024636e+03 | 2.26743932e+03 -3.65675348e+03 -4.62024636e+03 1 1.38346984e+03 1.85972806e+03 -1.49838752e+03 | 1.38346984e+03 1.85972806e+03 -1.49838752e+03 2 -1.04508044e+04 -9.57489037e+03 2.86478118e+03 | -1.04508044e+04 -9.57489037e+03 2.86478118e+03 3 6.79989519e+03 1.13719158e+04 3.25385270e+03 | 6.79989519e+03 1.13719158e+04 3.25385270e+03 4 2.26743932e+03 -3.65675348e+03 -4.62024636e+03 | 2.26743932e+03 -3.65675348e+03 -4.62024636e+03 5 1.38346984e+03 1.85972806e+03 -1.49838752e+03 | 1.38346984e+03 1.85972806e+03 -1.49838752e+03 6 -1.04508044e+04 -9.57489037e+03 2.86478118e+03 | -1.04508044e+04 -9.57489037e+03 2.86478118e+03 7 6.79989519e+03 1.13719158e+04 3.25385270e+03 | 6.79989519e+03 1.13719158e+04 3.25385270e+03 8 2.26743932e+03 -3.65675348e+03 -4.62024636e+03 | 2.26743932e+03 -3.65675348e+03 -4.62024636e+03 9 1.38346984e+03 1.85972806e+03 -1.49838752e+03 | 1.38346984e+03 1.85972806e+03 -1.49838752e+03 10 -1.04508044e+04 -9.57489037e+03 2.86478118e+03 | -1.04508044e+04 -9.57489037e+03 2.86478118e+03 11 6.79989519e+03 1.13719158e+04 3.25385270e+03 | 6.79989519e+03 1.13719158e+04 3.25385270e+03 12 2.26743932e+03 -3.65675348e+03 -4.62024636e+03 | 2.26743932e+03 -3.65675348e+03 -4.62024636e+03 13 1.38346984e+03 1.85972806e+03 -1.49838752e+03 | 1.38346984e+03 1.85972806e+03 -1.49838752e+03 14 -1.04508044e+04 -9.57489037e+03 2.86478118e+03 | -1.04508044e+04 -9.57489037e+03 2.86478118e+03 15 6.79989519e+03 1.13719158e+04 3.25385270e+03 | 6.79989519e+03 1.13719158e+04 3.25385270e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 3261.147163391103 2^p V(r_1,...,r_N) = 3261.1471633911033 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.54937448e+03 -2.12220019e+03 -3.62414750e+03 | -2.54937448e+03 -2.12220019e+03 -3.62414750e+03 1 4.51650703e+02 5.90942894e+02 -1.61799049e+03 | 4.51650703e+02 5.90942894e+02 -1.61799049e+03 2 4.59184565e+03 -2.56033383e+03 3.27190725e+03 | 4.59184565e+03 -2.56033383e+03 3.27190725e+03 3 -2.49412187e+03 4.09159112e+03 1.97023074e+03 | -2.49412187e+03 4.09159112e+03 1.97023074e+03 4 -2.54937448e+03 -2.12220019e+03 -3.62414750e+03 | -2.54937448e+03 -2.12220019e+03 -3.62414750e+03 5 4.51650703e+02 5.90942894e+02 -1.61799049e+03 | 4.51650703e+02 5.90942894e+02 -1.61799049e+03 6 4.59184565e+03 -2.56033383e+03 3.27190725e+03 | 4.59184565e+03 -2.56033383e+03 3.27190725e+03 7 -2.49412187e+03 4.09159112e+03 1.97023074e+03 | -2.49412187e+03 4.09159112e+03 1.97023074e+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)) = 19226.670676332553 2^p V(r_1,...,r_N) = 19226.670676332564 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.60517983e+03 -1.99618580e+04 1.87691694e+04 | -4.60517983e+03 -1.99618580e+04 1.87691694e+04 1 3.12396074e+03 2.05230037e+03 2.25546118e+03 | 3.12396074e+03 2.05230037e+03 2.25546118e+03 2 4.96883790e+03 -2.06596795e+03 -4.61358261e+03 | 4.96883790e+03 -2.06596795e+03 -4.61358261e+03 3 -3.48761881e+03 1.99755255e+04 -1.64110479e+04 | -3.48761881e+03 1.99755255e+04 -1.64110479e+04 4 -4.60517983e+03 -1.99618580e+04 1.87691694e+04 | -4.60517983e+03 -1.99618580e+04 1.87691694e+04 5 3.12396074e+03 2.05230037e+03 2.25546118e+03 | 3.12396074e+03 2.05230037e+03 2.25546118e+03 6 4.96883790e+03 -2.06596795e+03 -4.61358261e+03 | 4.96883790e+03 -2.06596795e+03 -4.61358261e+03 7 -3.48761881e+03 1.99755255e+04 -1.64110479e+04 | -3.48761881e+03 1.99755255e+04 -1.64110479e+04 8 -4.60517983e+03 -1.99618580e+04 1.87691694e+04 | -4.60517983e+03 -1.99618580e+04 1.87691694e+04 9 3.12396074e+03 2.05230037e+03 2.25546118e+03 | 3.12396074e+03 2.05230037e+03 2.25546118e+03 10 4.96883790e+03 -2.06596795e+03 -4.61358261e+03 | 4.96883790e+03 -2.06596795e+03 -4.61358261e+03 11 -3.48761881e+03 1.99755255e+04 -1.64110479e+04 | -3.48761881e+03 1.99755255e+04 -1.64110479e+04 12 -4.60517983e+03 -1.99618580e+04 1.87691694e+04 | -4.60517983e+03 -1.99618580e+04 1.87691694e+04 13 3.12396074e+03 2.05230037e+03 2.25546118e+03 | 3.12396074e+03 2.05230037e+03 2.25546118e+03 14 4.96883790e+03 -2.06596795e+03 -4.61358261e+03 | 4.96883790e+03 -2.06596795e+03 -4.61358261e+03 15 -3.48761881e+03 1.99755255e+04 -1.64110479e+04 | -3.48761881e+03 1.99755255e+04 -1.64110479e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 7428.83616513868 2^p V(r_1,...,r_N) = 7428.836165138682 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.84782186e+03 -4.07575113e+03 -9.05370491e+03 | -5.84782186e+03 -4.07575113e+03 -9.05370491e+03 1 3.43533932e+03 6.26722320e+03 -5.79954069e+03 | 3.43533932e+03 6.26722320e+03 -5.79954069e+03 2 6.08184905e+03 -9.65681170e+03 8.42783329e+03 | 6.08184905e+03 -9.65681170e+03 8.42783329e+03 3 -3.66936651e+03 7.46533963e+03 6.42541231e+03 | -3.66936651e+03 7.46533963e+03 6.42541231e+03 4 -5.84782186e+03 -4.07575113e+03 -9.05370491e+03 | -5.84782186e+03 -4.07575113e+03 -9.05370491e+03 5 3.43533932e+03 6.26722320e+03 -5.79954069e+03 | 3.43533932e+03 6.26722320e+03 -5.79954069e+03 6 6.08184905e+03 -9.65681170e+03 8.42783329e+03 | 6.08184905e+03 -9.65681170e+03 8.42783329e+03 7 -3.66936651e+03 7.46533963e+03 6.42541231e+03 | -3.66936651e+03 7.46533963e+03 6.42541231e+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)) = 7627.309369788578 2^p V(r_1,...,r_N) = 7627.309369788574 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.14856492e+03 -4.43015565e+03 -4.44919481e+03 | -4.14856492e+03 -4.43015565e+03 -4.44919481e+03 1 4.31970473e+03 2.99019533e+03 -2.86464507e+03 | 4.31970473e+03 2.99019533e+03 -2.86464507e+03 2 1.13195111e+04 -1.05247604e+04 2.68868630e+03 | 1.13195111e+04 -1.05247604e+04 2.68868630e+03 3 -1.14906509e+04 1.19647207e+04 4.62515358e+03 | -1.14906509e+04 1.19647207e+04 4.62515358e+03 4 -4.14856492e+03 -4.43015565e+03 -4.44919481e+03 | -4.14856492e+03 -4.43015565e+03 -4.44919481e+03 5 4.31970473e+03 2.99019533e+03 -2.86464507e+03 | 4.31970473e+03 2.99019533e+03 -2.86464507e+03 6 1.13195111e+04 -1.05247604e+04 2.68868630e+03 | 1.13195111e+04 -1.05247604e+04 2.68868630e+03 7 -1.14906509e+04 1.19647207e+04 4.62515358e+03 | -1.14906509e+04 1.19647207e+04 4.62515358e+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)) = 142091.7136900579 2^p V(r_1,...,r_N) = 142091.7136900538 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.39403005e+04 1.91036576e+04 -3.21102400e+03 | -2.39403005e+04 1.91036576e+04 -3.21102400e+03 1 2.37412501e+04 -1.72507940e+04 -4.63034687e+03 | 2.37412501e+04 -1.72507940e+04 -4.63034687e+03 2 -1.18294762e+04 -2.47335804e+04 4.44152578e+03 | -1.18294762e+04 -2.47335804e+04 4.44152578e+03 3 1.20285266e+04 2.28807168e+04 3.39984509e+03 | 1.20285266e+04 2.28807168e+04 3.39984509e+03 4 -2.39403005e+04 1.91036576e+04 -3.21102400e+03 | -2.39403005e+04 1.91036576e+04 -3.21102400e+03 5 2.37412501e+04 -1.72507940e+04 -4.63034687e+03 | 2.37412501e+04 -1.72507940e+04 -4.63034687e+03 6 -1.18294762e+04 -2.47335804e+04 4.44152578e+03 | -1.18294762e+04 -2.47335804e+04 4.44152578e+03 7 1.20285266e+04 2.28807168e+04 3.39984509e+03 | 1.20285266e+04 2.28807168e+04 3.39984509e+03 8 -2.39403005e+04 1.91036576e+04 -3.21102400e+03 | -2.39403005e+04 1.91036576e+04 -3.21102400e+03 9 2.37412501e+04 -1.72507940e+04 -4.63034687e+03 | 2.37412501e+04 -1.72507940e+04 -4.63034687e+03 10 -1.18294762e+04 -2.47335804e+04 4.44152578e+03 | -1.18294762e+04 -2.47335804e+04 4.44152578e+03 11 1.20285266e+04 2.28807168e+04 3.39984509e+03 | 1.20285266e+04 2.28807168e+04 3.39984509e+03 12 -2.39403005e+04 1.91036576e+04 -3.21102400e+03 | -2.39403005e+04 1.91036576e+04 -3.21102400e+03 13 2.37412501e+04 -1.72507940e+04 -4.63034687e+03 | 2.37412501e+04 -1.72507940e+04 -4.63034687e+03 14 -1.18294762e+04 -2.47335804e+04 4.44152578e+03 | -1.18294762e+04 -2.47335804e+04 4.44152578e+03 15 1.20285266e+04 2.28807168e+04 3.39984509e+03 | 1.20285266e+04 2.28807168e+04 3.39984509e+03 16 -2.39403005e+04 1.91036576e+04 -3.21102400e+03 | -2.39403005e+04 1.91036576e+04 -3.21102400e+03 17 2.37412501e+04 -1.72507940e+04 -4.63034687e+03 | 2.37412501e+04 -1.72507940e+04 -4.63034687e+03 18 -1.18294762e+04 -2.47335804e+04 4.44152578e+03 | -1.18294762e+04 -2.47335804e+04 4.44152578e+03 19 1.20285266e+04 2.28807168e+04 3.39984509e+03 | 1.20285266e+04 2.28807168e+04 3.39984509e+03 20 -2.39403005e+04 1.91036576e+04 -3.21102400e+03 | -2.39403005e+04 1.91036576e+04 -3.21102400e+03 21 2.37412501e+04 -1.72507940e+04 -4.63034687e+03 | 2.37412501e+04 -1.72507940e+04 -4.63034687e+03 22 -1.18294762e+04 -2.47335804e+04 4.44152578e+03 | -1.18294762e+04 -2.47335804e+04 4.44152578e+03 23 1.20285266e+04 2.28807168e+04 3.39984509e+03 | 1.20285266e+04 2.28807168e+04 3.39984509e+03 24 -2.39403005e+04 1.91036576e+04 -3.21102400e+03 | -2.39403005e+04 1.91036576e+04 -3.21102400e+03 25 2.37412501e+04 -1.72507940e+04 -4.63034687e+03 | 2.37412501e+04 -1.72507940e+04 -4.63034687e+03 26 -1.18294762e+04 -2.47335804e+04 4.44152578e+03 | -1.18294762e+04 -2.47335804e+04 4.44152578e+03 27 1.20285266e+04 2.28807168e+04 3.39984509e+03 | 1.20285266e+04 2.28807168e+04 3.39984509e+03 28 -2.39403005e+04 1.91036576e+04 -3.21102400e+03 | -2.39403005e+04 1.91036576e+04 -3.21102400e+03 29 2.37412501e+04 -1.72507940e+04 -4.63034687e+03 | 2.37412501e+04 -1.72507940e+04 -4.63034687e+03 30 -1.18294762e+04 -2.47335804e+04 4.44152578e+03 | -1.18294762e+04 -2.47335804e+04 4.44152578e+03 31 1.20285266e+04 2.28807168e+04 3.39984509e+03 | 1.20285266e+04 2.28807168e+04 3.39984509e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 235040.5380581334 2^p V(r_1,...,r_N) = 235040.538058134 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.31844829e+04 -1.68898710e+05 -2.23178176e+05 | 9.31844829e+04 -1.68898710e+05 -2.23178176e+05 1 -2.18866748e+04 1.94708212e+04 -3.29911094e+04 | -2.18866748e+04 1.94708212e+04 -3.29911094e+04 2 -7.66703135e+04 -4.26007532e+04 5.68048261e+04 | -7.66703135e+04 -4.26007532e+04 5.68048261e+04 3 5.37250539e+03 1.92028642e+05 1.99364459e+05 | 5.37250539e+03 1.92028642e+05 1.99364459e+05 4 9.31844829e+04 -1.68898710e+05 -2.23178176e+05 | 9.31844829e+04 -1.68898710e+05 -2.23178176e+05 5 -2.18866748e+04 1.94708212e+04 -3.29911094e+04 | -2.18866748e+04 1.94708212e+04 -3.29911094e+04 6 -7.66703135e+04 -4.26007532e+04 5.68048261e+04 | -7.66703135e+04 -4.26007532e+04 5.68048261e+04 7 5.37250539e+03 1.92028642e+05 1.99364459e+05 | 5.37250539e+03 1.92028642e+05 1.99364459e+05 8 9.31844829e+04 -1.68898710e+05 -2.23178176e+05 | 9.31844829e+04 -1.68898710e+05 -2.23178176e+05 9 -2.18866748e+04 1.94708212e+04 -3.29911094e+04 | -2.18866748e+04 1.94708212e+04 -3.29911094e+04 10 -7.66703135e+04 -4.26007532e+04 5.68048261e+04 | -7.66703135e+04 -4.26007532e+04 5.68048261e+04 11 5.37250539e+03 1.92028642e+05 1.99364459e+05 | 5.37250539e+03 1.92028642e+05 1.99364459e+05 12 9.31844829e+04 -1.68898710e+05 -2.23178176e+05 | 9.31844829e+04 -1.68898710e+05 -2.23178176e+05 13 -2.18866748e+04 1.94708212e+04 -3.29911094e+04 | -2.18866748e+04 1.94708212e+04 -3.29911094e+04 14 -7.66703135e+04 -4.26007532e+04 5.68048261e+04 | -7.66703135e+04 -4.26007532e+04 5.68048261e+04 15 5.37250539e+03 1.92028642e+05 1.99364459e+05 | 5.37250539e+03 1.92028642e+05 1.99364459e+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)) = 107325.90358256569 2^p V(r_1,...,r_N) = 107325.90358256549 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.38355034e+04 -2.59834505e+04 1.65680142e+04 | -1.38355034e+04 -2.59834505e+04 1.65680142e+04 1 1.58401699e+04 1.35445260e+04 1.50330016e+04 | 1.58401699e+04 1.35445260e+04 1.50330016e+04 2 7.33371713e+04 -7.63396712e+04 -1.23024424e+04 | 7.33371713e+04 -7.63396712e+04 -1.23024424e+04 3 -7.53418377e+04 8.87785957e+04 -1.92985734e+04 | -7.53418377e+04 8.87785957e+04 -1.92985734e+04 4 -1.38355034e+04 -2.59834505e+04 1.65680142e+04 | -1.38355034e+04 -2.59834505e+04 1.65680142e+04 5 1.58401699e+04 1.35445260e+04 1.50330016e+04 | 1.58401699e+04 1.35445260e+04 1.50330016e+04 6 7.33371713e+04 -7.63396712e+04 -1.23024424e+04 | 7.33371713e+04 -7.63396712e+04 -1.23024424e+04 7 -7.53418377e+04 8.87785957e+04 -1.92985734e+04 | -7.53418377e+04 8.87785957e+04 -1.92985734e+04 8 -1.38355034e+04 -2.59834505e+04 1.65680142e+04 | -1.38355034e+04 -2.59834505e+04 1.65680142e+04 9 1.58401699e+04 1.35445260e+04 1.50330016e+04 | 1.58401699e+04 1.35445260e+04 1.50330016e+04 10 7.33371713e+04 -7.63396712e+04 -1.23024424e+04 | 7.33371713e+04 -7.63396712e+04 -1.23024424e+04 11 -7.53418377e+04 8.87785957e+04 -1.92985734e+04 | -7.53418377e+04 8.87785957e+04 -1.92985734e+04 12 -1.38355034e+04 -2.59834505e+04 1.65680142e+04 | -1.38355034e+04 -2.59834505e+04 1.65680142e+04 13 1.58401699e+04 1.35445260e+04 1.50330016e+04 | 1.58401699e+04 1.35445260e+04 1.50330016e+04 14 7.33371713e+04 -7.63396712e+04 -1.23024424e+04 | 7.33371713e+04 -7.63396712e+04 -1.23024424e+04 15 -7.53418377e+04 8.87785957e+04 -1.92985734e+04 | -7.53418377e+04 8.87785957e+04 -1.92985734e+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)) = 16965.05806192686 2^p V(r_1,...,r_N) = 16965.058061926862 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.84353578e+03 -6.15256890e+03 -1.96753795e+04 | 1.84353578e+03 -6.15256890e+03 -1.96753795e+04 1 5.64287934e+02 6.70180160e+03 -5.59503467e+03 | 5.64287934e+02 6.70180160e+03 -5.59503467e+03 2 8.79233821e+02 -8.98093146e+03 1.91131465e+04 | 8.79233821e+02 -8.98093146e+03 1.91131465e+04 3 -3.28705753e+03 8.43169876e+03 6.15726762e+03 | -3.28705753e+03 8.43169876e+03 6.15726762e+03 4 1.84353578e+03 -6.15256890e+03 -1.96753795e+04 | 1.84353578e+03 -6.15256890e+03 -1.96753795e+04 5 5.64287934e+02 6.70180160e+03 -5.59503467e+03 | 5.64287934e+02 6.70180160e+03 -5.59503467e+03 6 8.79233821e+02 -8.98093146e+03 1.91131465e+04 | 8.79233821e+02 -8.98093146e+03 1.91131465e+04 7 -3.28705753e+03 8.43169876e+03 6.15726762e+03 | -3.28705753e+03 8.43169876e+03 6.15726762e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 42584.95849661059 2^p V(r_1,...,r_N) = 42584.95849661044 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.54790630e+03 -7.28957324e+02 -1.75753211e+03 | -4.54790630e+03 -7.28957324e+02 -1.75753211e+03 1 1.11612033e+04 -2.21508719e+04 2.83766950e+04 | 1.11612033e+04 -2.21508719e+04 2.83766950e+04 2 6.23610777e+03 2.41089383e+04 -2.13050698e+04 | 6.23610777e+03 2.41089383e+04 -2.13050698e+04 3 -1.28494048e+04 -1.22910912e+03 -5.31409309e+03 | -1.28494048e+04 -1.22910912e+03 -5.31409309e+03 4 -4.54790630e+03 -7.28957324e+02 -1.75753211e+03 | -4.54790630e+03 -7.28957324e+02 -1.75753211e+03 5 1.11612033e+04 -2.21508719e+04 2.83766950e+04 | 1.11612033e+04 -2.21508719e+04 2.83766950e+04 6 6.23610777e+03 2.41089383e+04 -2.13050698e+04 | 6.23610777e+03 2.41089383e+04 -2.13050698e+04 7 -1.28494048e+04 -1.22910912e+03 -5.31409309e+03 | -1.28494048e+04 -1.22910912e+03 -5.31409309e+03 8 -4.54790630e+03 -7.28957324e+02 -1.75753211e+03 | -4.54790630e+03 -7.28957324e+02 -1.75753211e+03 9 1.11612033e+04 -2.21508719e+04 2.83766950e+04 | 1.11612033e+04 -2.21508719e+04 2.83766950e+04 10 6.23610777e+03 2.41089383e+04 -2.13050698e+04 | 6.23610777e+03 2.41089383e+04 -2.13050698e+04 11 -1.28494048e+04 -1.22910912e+03 -5.31409309e+03 | -1.28494048e+04 -1.22910912e+03 -5.31409309e+03 12 -4.54790630e+03 -7.28957324e+02 -1.75753211e+03 | -4.54790630e+03 -7.28957324e+02 -1.75753211e+03 13 1.11612033e+04 -2.21508719e+04 2.83766950e+04 | 1.11612033e+04 -2.21508719e+04 2.83766950e+04 14 6.23610777e+03 2.41089383e+04 -2.13050698e+04 | 6.23610777e+03 2.41089383e+04 -2.13050698e+04 15 -1.28494048e+04 -1.22910912e+03 -5.31409309e+03 | -1.28494048e+04 -1.22910912e+03 -5.31409309e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 30908.206453080908 2^p V(r_1,...,r_N) = 30908.206453080966 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.74878360e+04 3.72923096e+04 -1.42505764e+04 | -4.74878360e+04 3.72923096e+04 -1.42505764e+04 1 4.47330080e+04 -5.20742777e+04 -1.33006217e+04 | 4.47330080e+04 -5.20742777e+04 -1.33006217e+04 2 9.84144988e+03 1.43337450e+04 2.14256237e+04 | 9.84144988e+03 1.43337450e+04 2.14256237e+04 3 -7.08662183e+03 4.48223082e+02 6.12557436e+03 | -7.08662183e+03 4.48223082e+02 6.12557436e+03 4 -4.74878360e+04 3.72923096e+04 -1.42505764e+04 | -4.74878360e+04 3.72923096e+04 -1.42505764e+04 5 4.47330080e+04 -5.20742777e+04 -1.33006217e+04 | 4.47330080e+04 -5.20742777e+04 -1.33006217e+04 6 9.84144988e+03 1.43337450e+04 2.14256237e+04 | 9.84144988e+03 1.43337450e+04 2.14256237e+04 7 -7.08662183e+03 4.48223082e+02 6.12557436e+03 | -7.08662183e+03 4.48223082e+02 6.12557436e+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)) = 100191.39174547544 2^p V(r_1,...,r_N) = 100191.39174547546 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.04954751e+04 -1.93035727e+05 1.88237246e+05 | -5.04954751e+04 -1.93035727e+05 1.88237246e+05 1 4.22369660e+04 4.17001724e+04 3.17924046e+04 | 4.22369660e+04 4.17001724e+04 3.17924046e+04 2 3.59744939e+04 -3.65457790e+04 -3.48211652e+04 | 3.59744939e+04 -3.65457790e+04 -3.48211652e+04 3 -2.77159848e+04 1.87881333e+05 -1.85208485e+05 | -2.77159848e+04 1.87881333e+05 -1.85208485e+05 4 -5.04954751e+04 -1.93035727e+05 1.88237246e+05 | -5.04954751e+04 -1.93035727e+05 1.88237246e+05 5 4.22369660e+04 4.17001724e+04 3.17924046e+04 | 4.22369660e+04 4.17001724e+04 3.17924046e+04 6 3.59744939e+04 -3.65457790e+04 -3.48211652e+04 | 3.59744939e+04 -3.65457790e+04 -3.48211652e+04 7 -2.77159848e+04 1.87881333e+05 -1.85208485e+05 | -2.77159848e+04 1.87881333e+05 -1.85208485e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 5130819.5763269 2^p V(r_1,...,r_N) = 5130819.5763267465 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.27229539e+05 -1.64149837e+05 -3.29555810e+05 | -5.27229539e+05 -1.64149837e+05 -3.29555810e+05 1 -2.55897009e+04 4.26724847e+05 -4.63543373e+05 | -2.55897009e+04 4.26724847e+05 -4.63543373e+05 2 -4.81636994e+05 5.53155353e+05 2.12531975e+05 | -4.81636994e+05 5.53155353e+05 2.12531975e+05 3 1.03445623e+06 -8.15730363e+05 5.80567208e+05 | 1.03445623e+06 -8.15730363e+05 5.80567208e+05 4 -5.27229539e+05 -1.64149837e+05 -3.29555810e+05 | -5.27229539e+05 -1.64149837e+05 -3.29555810e+05 5 -2.55897009e+04 4.26724847e+05 -4.63543373e+05 | -2.55897009e+04 4.26724847e+05 -4.63543373e+05 6 -4.81636994e+05 5.53155353e+05 2.12531975e+05 | -4.81636994e+05 5.53155353e+05 2.12531975e+05 7 1.03445623e+06 -8.15730363e+05 5.80567208e+05 | 1.03445623e+06 -8.15730363e+05 5.80567208e+05 8 -5.27229539e+05 -1.64149837e+05 -3.29555810e+05 | -5.27229539e+05 -1.64149837e+05 -3.29555810e+05 9 -2.55897009e+04 4.26724847e+05 -4.63543373e+05 | -2.55897009e+04 4.26724847e+05 -4.63543373e+05 10 -4.81636994e+05 5.53155353e+05 2.12531975e+05 | -4.81636994e+05 5.53155353e+05 2.12531975e+05 11 1.03445623e+06 -8.15730363e+05 5.80567208e+05 | 1.03445623e+06 -8.15730363e+05 5.80567208e+05 12 -5.27229539e+05 -1.64149837e+05 -3.29555810e+05 | -5.27229539e+05 -1.64149837e+05 -3.29555810e+05 13 -2.55897009e+04 4.26724847e+05 -4.63543373e+05 | -2.55897009e+04 4.26724847e+05 -4.63543373e+05 14 -4.81636994e+05 5.53155353e+05 2.12531975e+05 | -4.81636994e+05 5.53155353e+05 2.12531975e+05 15 1.03445623e+06 -8.15730363e+05 5.80567208e+05 | 1.03445623e+06 -8.15730363e+05 5.80567208e+05 16 -5.27229539e+05 -1.64149837e+05 -3.29555810e+05 | -5.27229539e+05 -1.64149837e+05 -3.29555810e+05 17 -2.55897009e+04 4.26724847e+05 -4.63543373e+05 | -2.55897009e+04 4.26724847e+05 -4.63543373e+05 18 -4.81636994e+05 5.53155353e+05 2.12531975e+05 | -4.81636994e+05 5.53155353e+05 2.12531975e+05 19 1.03445623e+06 -8.15730363e+05 5.80567208e+05 | 1.03445623e+06 -8.15730363e+05 5.80567208e+05 20 -5.27229539e+05 -1.64149837e+05 -3.29555810e+05 | -5.27229539e+05 -1.64149837e+05 -3.29555810e+05 21 -2.55897009e+04 4.26724847e+05 -4.63543373e+05 | -2.55897009e+04 4.26724847e+05 -4.63543373e+05 22 -4.81636994e+05 5.53155353e+05 2.12531975e+05 | -4.81636994e+05 5.53155353e+05 2.12531975e+05 23 1.03445623e+06 -8.15730363e+05 5.80567208e+05 | 1.03445623e+06 -8.15730363e+05 5.80567208e+05 24 -5.27229539e+05 -1.64149837e+05 -3.29555810e+05 | -5.27229539e+05 -1.64149837e+05 -3.29555810e+05 25 -2.55897009e+04 4.26724847e+05 -4.63543373e+05 | -2.55897009e+04 4.26724847e+05 -4.63543373e+05 26 -4.81636994e+05 5.53155353e+05 2.12531975e+05 | -4.81636994e+05 5.53155353e+05 2.12531975e+05 27 1.03445623e+06 -8.15730363e+05 5.80567208e+05 | 1.03445623e+06 -8.15730363e+05 5.80567208e+05 28 -5.27229539e+05 -1.64149837e+05 -3.29555810e+05 | -5.27229539e+05 -1.64149837e+05 -3.29555810e+05 29 -2.55897009e+04 4.26724847e+05 -4.63543373e+05 | -2.55897009e+04 4.26724847e+05 -4.63543373e+05 30 -4.81636994e+05 5.53155353e+05 2.12531975e+05 | -4.81636994e+05 5.53155353e+05 2.12531975e+05 31 1.03445623e+06 -8.15730363e+05 5.80567208e+05 | 1.03445623e+06 -8.15730363e+05 5.80567208e+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)) = 4105539.7694659443 2^p V(r_1,...,r_N) = 4105539.7694659266 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.41088037e+06 -1.49308610e+06 -2.12517932e+06 | 2.41088037e+06 -1.49308610e+06 -2.12517932e+06 1 -9.34557762e+05 1.71033450e+06 -1.32437502e+06 | -9.34557762e+05 1.71033450e+06 -1.32437502e+06 2 -1.98323876e+06 -1.25969704e+06 2.23589047e+06 | -1.98323876e+06 -1.25969704e+06 2.23589047e+06 3 5.06916147e+05 1.04244864e+06 1.21366387e+06 | 5.06916147e+05 1.04244864e+06 1.21366387e+06 4 2.41088037e+06 -1.49308610e+06 -2.12517932e+06 | 2.41088037e+06 -1.49308610e+06 -2.12517932e+06 5 -9.34557762e+05 1.71033450e+06 -1.32437502e+06 | -9.34557762e+05 1.71033450e+06 -1.32437502e+06 6 -1.98323876e+06 -1.25969704e+06 2.23589047e+06 | -1.98323876e+06 -1.25969704e+06 2.23589047e+06 7 5.06916147e+05 1.04244864e+06 1.21366387e+06 | 5.06916147e+05 1.04244864e+06 1.21366387e+06 8 2.41088037e+06 -1.49308610e+06 -2.12517932e+06 | 2.41088037e+06 -1.49308610e+06 -2.12517932e+06 9 -9.34557762e+05 1.71033450e+06 -1.32437502e+06 | -9.34557762e+05 1.71033450e+06 -1.32437502e+06 10 -1.98323876e+06 -1.25969704e+06 2.23589047e+06 | -1.98323876e+06 -1.25969704e+06 2.23589047e+06 11 5.06916147e+05 1.04244864e+06 1.21366387e+06 | 5.06916147e+05 1.04244864e+06 1.21366387e+06 12 2.41088037e+06 -1.49308610e+06 -2.12517932e+06 | 2.41088037e+06 -1.49308610e+06 -2.12517932e+06 13 -9.34557762e+05 1.71033450e+06 -1.32437502e+06 | -9.34557762e+05 1.71033450e+06 -1.32437502e+06 14 -1.98323876e+06 -1.25969704e+06 2.23589047e+06 | -1.98323876e+06 -1.25969704e+06 2.23589047e+06 15 5.06916147e+05 1.04244864e+06 1.21366387e+06 | 5.06916147e+05 1.04244864e+06 1.21366387e+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)) = 2135656.251206932 2^p V(r_1,...,r_N) = 2135656.2512069293 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.29905047e+05 -2.73089135e+05 4.55953847e+05 | -4.29905047e+05 -2.73089135e+05 4.55953847e+05 1 9.42812540e+05 7.00595746e+05 1.27530617e+06 | 9.42812540e+05 7.00595746e+05 1.27530617e+06 2 3.29960958e+05 -8.42939558e+05 -8.39250571e+05 | 3.29960958e+05 -8.42939558e+05 -8.39250571e+05 3 -8.42868451e+05 4.15432946e+05 -8.92009451e+05 | -8.42868451e+05 4.15432946e+05 -8.92009451e+05 4 -4.29905047e+05 -2.73089135e+05 4.55953847e+05 | -4.29905047e+05 -2.73089135e+05 4.55953847e+05 5 9.42812540e+05 7.00595746e+05 1.27530617e+06 | 9.42812540e+05 7.00595746e+05 1.27530617e+06 6 3.29960958e+05 -8.42939558e+05 -8.39250571e+05 | 3.29960958e+05 -8.42939558e+05 -8.39250571e+05 7 -8.42868451e+05 4.15432946e+05 -8.92009451e+05 | -8.42868451e+05 4.15432946e+05 -8.92009451e+05 8 -4.29905047e+05 -2.73089135e+05 4.55953847e+05 | -4.29905047e+05 -2.73089135e+05 4.55953847e+05 9 9.42812540e+05 7.00595746e+05 1.27530617e+06 | 9.42812540e+05 7.00595746e+05 1.27530617e+06 10 3.29960958e+05 -8.42939558e+05 -8.39250571e+05 | 3.29960958e+05 -8.42939558e+05 -8.39250571e+05 11 -8.42868451e+05 4.15432946e+05 -8.92009451e+05 | -8.42868451e+05 4.15432946e+05 -8.92009451e+05 12 -4.29905047e+05 -2.73089135e+05 4.55953847e+05 | -4.29905047e+05 -2.73089135e+05 4.55953847e+05 13 9.42812540e+05 7.00595746e+05 1.27530617e+06 | 9.42812540e+05 7.00595746e+05 1.27530617e+06 14 3.29960958e+05 -8.42939558e+05 -8.39250571e+05 | 3.29960958e+05 -8.42939558e+05 -8.39250571e+05 15 -8.42868451e+05 4.15432946e+05 -8.92009451e+05 | -8.42868451e+05 4.15432946e+05 -8.92009451e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2830497.201901262 2^p V(r_1,...,r_N) = 2830497.2019012636 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.10431683e+05 -1.27077137e+06 -1.13462573e+06 | -7.10431683e+05 -1.27077137e+06 -1.13462573e+06 1 1.30094078e+06 3.32097972e+06 -4.26677917e+06 | 1.30094078e+06 3.32097972e+06 -4.26677917e+06 2 1.90800735e+06 -4.11057838e+06 3.35098541e+06 | 1.90800735e+06 -4.11057838e+06 3.35098541e+06 3 -2.49851645e+06 2.06037004e+06 2.05041949e+06 | -2.49851645e+06 2.06037004e+06 2.05041949e+06 4 -7.10431683e+05 -1.27077137e+06 -1.13462573e+06 | -7.10431683e+05 -1.27077137e+06 -1.13462573e+06 5 1.30094078e+06 3.32097972e+06 -4.26677917e+06 | 1.30094078e+06 3.32097972e+06 -4.26677917e+06 6 1.90800735e+06 -4.11057838e+06 3.35098541e+06 | 1.90800735e+06 -4.11057838e+06 3.35098541e+06 7 -2.49851645e+06 2.06037004e+06 2.05041949e+06 | -2.49851645e+06 2.06037004e+06 2.05041949e+06 ------------------------------------------------------------------------------------------------------------------------ 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)) = 985749.5146380643 2^p V(r_1,...,r_N) = 985749.5146380637 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.65430729e+05 1.20503807e+05 1.40116402e+05 | -1.65430729e+05 1.20503807e+05 1.40116402e+05 1 1.97856579e+05 2.06216899e+05 -2.99649307e+05 | 1.97856579e+05 2.06216899e+05 -2.99649307e+05 2 2.78479191e+05 -3.87798730e+05 2.44134429e+05 | 2.78479191e+05 -3.87798730e+05 2.44134429e+05 3 -3.10905040e+05 6.10780244e+04 -8.46015234e+04 | -3.10905040e+05 6.10780244e+04 -8.46015234e+04 4 -1.65430729e+05 1.20503807e+05 1.40116402e+05 | -1.65430729e+05 1.20503807e+05 1.40116402e+05 5 1.97856579e+05 2.06216899e+05 -2.99649307e+05 | 1.97856579e+05 2.06216899e+05 -2.99649307e+05 6 2.78479191e+05 -3.87798730e+05 2.44134429e+05 | 2.78479191e+05 -3.87798730e+05 2.44134429e+05 7 -3.10905040e+05 6.10780244e+04 -8.46015234e+04 | -3.10905040e+05 6.10780244e+04 -8.46015234e+04 8 -1.65430729e+05 1.20503807e+05 1.40116402e+05 | -1.65430729e+05 1.20503807e+05 1.40116402e+05 9 1.97856579e+05 2.06216899e+05 -2.99649307e+05 | 1.97856579e+05 2.06216899e+05 -2.99649307e+05 10 2.78479191e+05 -3.87798730e+05 2.44134429e+05 | 2.78479191e+05 -3.87798730e+05 2.44134429e+05 11 -3.10905040e+05 6.10780244e+04 -8.46015234e+04 | -3.10905040e+05 6.10780244e+04 -8.46015234e+04 12 -1.65430729e+05 1.20503807e+05 1.40116402e+05 | -1.65430729e+05 1.20503807e+05 1.40116402e+05 13 1.97856579e+05 2.06216899e+05 -2.99649307e+05 | 1.97856579e+05 2.06216899e+05 -2.99649307e+05 14 2.78479191e+05 -3.87798730e+05 2.44134429e+05 | 2.78479191e+05 -3.87798730e+05 2.44134429e+05 15 -3.10905040e+05 6.10780244e+04 -8.46015234e+04 | -3.10905040e+05 6.10780244e+04 -8.46015234e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2816298.8944646562 2^p V(r_1,...,r_N) = 2816298.8944646535 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.02425416e+06 -2.91426594e+06 -1.57894659e+06 | -2.02425416e+06 -2.91426594e+06 -1.57894659e+06 1 3.91498233e+06 2.19135581e+06 -3.18560312e+06 | 3.91498233e+06 2.19135581e+06 -3.18560312e+06 2 1.04040134e+06 -1.41916969e+06 1.79408433e+06 | 1.04040134e+06 -1.41916969e+06 1.79408433e+06 3 -2.93112950e+06 2.14207981e+06 2.97046538e+06 | -2.93112950e+06 2.14207981e+06 2.97046538e+06 4 -2.02425416e+06 -2.91426594e+06 -1.57894659e+06 | -2.02425416e+06 -2.91426594e+06 -1.57894659e+06 5 3.91498233e+06 2.19135581e+06 -3.18560312e+06 | 3.91498233e+06 2.19135581e+06 -3.18560312e+06 6 1.04040134e+06 -1.41916969e+06 1.79408433e+06 | 1.04040134e+06 -1.41916969e+06 1.79408433e+06 7 -2.93112950e+06 2.14207981e+06 2.97046538e+06 | -2.93112950e+06 2.14207981e+06 2.97046538e+06 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1152258.0512673587 2^p V(r_1,...,r_N) = 1152258.051267358 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.19887015e+06 -7.52259362e+05 -1.79838582e+06 | -1.19887015e+06 -7.52259362e+05 -1.79838582e+06 1 4.24448284e+05 4.77513407e+05 -3.73568809e+05 | 4.24448284e+05 4.77513407e+05 -3.73568809e+05 2 1.32007203e+06 -7.55704438e+05 1.19345362e+06 | 1.32007203e+06 -7.55704438e+05 1.19345362e+06 3 -5.45650159e+05 1.03045039e+06 9.78501010e+05 | -5.45650159e+05 1.03045039e+06 9.78501010e+05 4 -1.19887015e+06 -7.52259362e+05 -1.79838582e+06 | -1.19887015e+06 -7.52259362e+05 -1.79838582e+06 5 4.24448284e+05 4.77513407e+05 -3.73568809e+05 | 4.24448284e+05 4.77513407e+05 -3.73568809e+05 6 1.32007203e+06 -7.55704438e+05 1.19345362e+06 | 1.32007203e+06 -7.55704438e+05 1.19345362e+06 7 -5.45650159e+05 1.03045039e+06 9.78501010e+05 | -5.45650159e+05 1.03045039e+06 9.78501010e+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)) = 4288637.381829318 2^p V(r_1,...,r_N) = 4288637.381830409 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.28803326e+05 4.44248590e+05 2.62897513e+05 | 4.28803326e+05 4.44248590e+05 2.62897513e+05 1 -2.06279673e+06 -6.08063874e+05 1.93633523e+06 | -2.06279673e+06 -6.08063874e+05 1.93633523e+06 2 -2.34111600e+05 5.49739890e+05 -4.28082358e+05 | -2.34111600e+05 5.49739890e+05 -4.28082358e+05 3 1.86810501e+06 -3.85924606e+05 -1.77115038e+06 | 1.86810501e+06 -3.85924606e+05 -1.77115038e+06 4 4.28803326e+05 4.44248590e+05 2.62897513e+05 | 4.28803326e+05 4.44248590e+05 2.62897513e+05 5 -2.06279673e+06 -6.08063874e+05 1.93633523e+06 | -2.06279673e+06 -6.08063874e+05 1.93633523e+06 6 -2.34111600e+05 5.49739890e+05 -4.28082358e+05 | -2.34111600e+05 5.49739890e+05 -4.28082358e+05 7 1.86810501e+06 -3.85924606e+05 -1.77115038e+06 | 1.86810501e+06 -3.85924606e+05 -1.77115038e+06 8 4.28803326e+05 4.44248590e+05 2.62897513e+05 | 4.28803326e+05 4.44248590e+05 2.62897513e+05 9 -2.06279673e+06 -6.08063874e+05 1.93633523e+06 | -2.06279673e+06 -6.08063874e+05 1.93633523e+06 10 -2.34111600e+05 5.49739890e+05 -4.28082358e+05 | -2.34111600e+05 5.49739890e+05 -4.28082358e+05 11 1.86810501e+06 -3.85924606e+05 -1.77115038e+06 | 1.86810501e+06 -3.85924606e+05 -1.77115038e+06 12 4.28803326e+05 4.44248590e+05 2.62897513e+05 | 4.28803326e+05 4.44248590e+05 2.62897513e+05 13 -2.06279673e+06 -6.08063874e+05 1.93633523e+06 | -2.06279673e+06 -6.08063874e+05 1.93633523e+06 14 -2.34111600e+05 5.49739890e+05 -4.28082358e+05 | -2.34111600e+05 5.49739890e+05 -4.28082358e+05 15 1.86810501e+06 -3.85924606e+05 -1.77115038e+06 | 1.86810501e+06 -3.85924606e+05 -1.77115038e+06 16 4.28803326e+05 4.44248590e+05 2.62897513e+05 | 4.28803326e+05 4.44248590e+05 2.62897513e+05 17 -2.06279673e+06 -6.08063874e+05 1.93633523e+06 | -2.06279673e+06 -6.08063874e+05 1.93633523e+06 18 -2.34111600e+05 5.49739890e+05 -4.28082358e+05 | -2.34111600e+05 5.49739890e+05 -4.28082358e+05 19 1.86810501e+06 -3.85924606e+05 -1.77115038e+06 | 1.86810501e+06 -3.85924606e+05 -1.77115038e+06 20 4.28803326e+05 4.44248590e+05 2.62897513e+05 | 4.28803326e+05 4.44248590e+05 2.62897513e+05 21 -2.06279673e+06 -6.08063874e+05 1.93633523e+06 | -2.06279673e+06 -6.08063874e+05 1.93633523e+06 22 -2.34111600e+05 5.49739890e+05 -4.28082358e+05 | -2.34111600e+05 5.49739890e+05 -4.28082358e+05 23 1.86810501e+06 -3.85924606e+05 -1.77115038e+06 | 1.86810501e+06 -3.85924606e+05 -1.77115038e+06 24 4.28803326e+05 4.44248590e+05 2.62897513e+05 | 4.28803326e+05 4.44248590e+05 2.62897513e+05 25 -2.06279673e+06 -6.08063874e+05 1.93633523e+06 | -2.06279673e+06 -6.08063874e+05 1.93633523e+06 26 -2.34111600e+05 5.49739890e+05 -4.28082358e+05 | -2.34111600e+05 5.49739890e+05 -4.28082358e+05 27 1.86810501e+06 -3.85924606e+05 -1.77115038e+06 | 1.86810501e+06 -3.85924606e+05 -1.77115038e+06 28 4.28803326e+05 4.44248590e+05 2.62897513e+05 | 4.28803326e+05 4.44248590e+05 2.62897513e+05 29 -2.06279673e+06 -6.08063874e+05 1.93633523e+06 | -2.06279673e+06 -6.08063874e+05 1.93633523e+06 30 -2.34111600e+05 5.49739890e+05 -4.28082358e+05 | -2.34111600e+05 5.49739890e+05 -4.28082358e+05 31 1.86810501e+06 -3.85924606e+05 -1.77115038e+06 | 1.86810501e+06 -3.85924606e+05 -1.77115038e+06 ------------------------------------------------------------------------------------------------------------------------ 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)) = 437460.4978008572 2^p V(r_1,...,r_N) = 437460.4978008537 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.07273742e+04 8.63085571e+04 -1.16603749e+05 | 6.07273742e+04 8.63085571e+04 -1.16603749e+05 1 -8.35840664e+04 -6.80532596e+04 -1.04313716e+05 | -8.35840664e+04 -6.80532596e+04 -1.04313716e+05 2 -1.44016531e+05 -3.26165773e+03 1.11274469e+05 | -1.44016531e+05 -3.26165773e+03 1.11274469e+05 3 1.66873223e+05 -1.49936398e+04 1.09642996e+05 | 1.66873223e+05 -1.49936398e+04 1.09642996e+05 4 6.07273742e+04 8.63085571e+04 -1.16603749e+05 | 6.07273742e+04 8.63085571e+04 -1.16603749e+05 5 -8.35840664e+04 -6.80532596e+04 -1.04313716e+05 | -8.35840664e+04 -6.80532596e+04 -1.04313716e+05 6 -1.44016531e+05 -3.26165773e+03 1.11274469e+05 | -1.44016531e+05 -3.26165773e+03 1.11274469e+05 7 1.66873223e+05 -1.49936398e+04 1.09642996e+05 | 1.66873223e+05 -1.49936398e+04 1.09642996e+05 8 6.07273742e+04 8.63085571e+04 -1.16603749e+05 | 6.07273742e+04 8.63085571e+04 -1.16603749e+05 9 -8.35840664e+04 -6.80532596e+04 -1.04313716e+05 | -8.35840664e+04 -6.80532596e+04 -1.04313716e+05 10 -1.44016531e+05 -3.26165773e+03 1.11274469e+05 | -1.44016531e+05 -3.26165773e+03 1.11274469e+05 11 1.66873223e+05 -1.49936398e+04 1.09642996e+05 | 1.66873223e+05 -1.49936398e+04 1.09642996e+05 12 6.07273742e+04 8.63085571e+04 -1.16603749e+05 | 6.07273742e+04 8.63085571e+04 -1.16603749e+05 13 -8.35840664e+04 -6.80532596e+04 -1.04313716e+05 | -8.35840664e+04 -6.80532596e+04 -1.04313716e+05 14 -1.44016531e+05 -3.26165773e+03 1.11274469e+05 | -1.44016531e+05 -3.26165773e+03 1.11274469e+05 15 1.66873223e+05 -1.49936398e+04 1.09642996e+05 | 1.66873223e+05 -1.49936398e+04 1.09642996e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 564346.615949539 2^p V(r_1,...,r_N) = 564346.6159495321 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.45838056e+05 -3.52285009e+05 -9.01210205e+04 | -3.45838056e+05 -3.52285009e+05 -9.01210205e+04 1 2.47632171e+05 3.56218347e+05 -5.86515290e+04 | 2.47632171e+05 3.56218347e+05 -5.86515290e+04 2 4.81248364e+04 -1.37449566e+05 1.07885859e+05 | 4.81248364e+04 -1.37449566e+05 1.07885859e+05 3 5.00810481e+04 1.33516227e+05 4.08866908e+04 | 5.00810481e+04 1.33516227e+05 4.08866908e+04 4 -3.45838056e+05 -3.52285009e+05 -9.01210205e+04 | -3.45838056e+05 -3.52285009e+05 -9.01210205e+04 5 2.47632171e+05 3.56218347e+05 -5.86515290e+04 | 2.47632171e+05 3.56218347e+05 -5.86515290e+04 6 4.81248364e+04 -1.37449566e+05 1.07885859e+05 | 4.81248364e+04 -1.37449566e+05 1.07885859e+05 7 5.00810481e+04 1.33516227e+05 4.08866908e+04 | 5.00810481e+04 1.33516227e+05 4.08866908e+04 8 -3.45838056e+05 -3.52285009e+05 -9.01210205e+04 | -3.45838056e+05 -3.52285009e+05 -9.01210205e+04 9 2.47632171e+05 3.56218347e+05 -5.86515290e+04 | 2.47632171e+05 3.56218347e+05 -5.86515290e+04 10 4.81248364e+04 -1.37449566e+05 1.07885859e+05 | 4.81248364e+04 -1.37449566e+05 1.07885859e+05 11 5.00810481e+04 1.33516227e+05 4.08866908e+04 | 5.00810481e+04 1.33516227e+05 4.08866908e+04 12 -3.45838056e+05 -3.52285009e+05 -9.01210205e+04 | -3.45838056e+05 -3.52285009e+05 -9.01210205e+04 13 2.47632171e+05 3.56218347e+05 -5.86515290e+04 | 2.47632171e+05 3.56218347e+05 -5.86515290e+04 14 4.81248364e+04 -1.37449566e+05 1.07885859e+05 | 4.81248364e+04 -1.37449566e+05 1.07885859e+05 15 5.00810481e+04 1.33516227e+05 4.08866908e+04 | 5.00810481e+04 1.33516227e+05 4.08866908e+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)) = 211859.35152932347 2^p V(r_1,...,r_N) = 211859.35152932376 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.13169985e+05 -2.90406732e+05 -1.01289954e+05 | 2.13169985e+05 -2.90406732e+05 -1.01289954e+05 1 -2.63608579e+05 2.06575848e+05 -1.45168994e+05 | -2.63608579e+05 2.06575848e+05 -1.45168994e+05 2 -2.93100091e+04 -4.54484878e+04 8.45687901e+04 | -2.93100091e+04 -4.54484878e+04 8.45687901e+04 3 7.97486030e+04 1.29279373e+05 1.61890158e+05 | 7.97486030e+04 1.29279373e+05 1.61890158e+05 4 2.13169985e+05 -2.90406732e+05 -1.01289954e+05 | 2.13169985e+05 -2.90406732e+05 -1.01289954e+05 5 -2.63608579e+05 2.06575848e+05 -1.45168994e+05 | -2.63608579e+05 2.06575848e+05 -1.45168994e+05 6 -2.93100091e+04 -4.54484878e+04 8.45687901e+04 | -2.93100091e+04 -4.54484878e+04 8.45687901e+04 7 7.97486030e+04 1.29279373e+05 1.61890158e+05 | 7.97486030e+04 1.29279373e+05 1.61890158e+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)) = 472187.262784154 2^p V(r_1,...,r_N) = 472187.262784147 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.75232100e+04 -4.80455275e+04 -6.12659895e+04 | -9.75232100e+04 -4.80455275e+04 -6.12659895e+04 1 2.18118481e+05 -3.81921014e+04 -2.30304762e+05 | 2.18118481e+05 -3.81921014e+04 -2.30304762e+05 2 1.37700154e+05 1.22685359e+05 1.16987732e+05 | 1.37700154e+05 1.22685359e+05 1.16987732e+05 3 -2.58295425e+05 -3.64477297e+04 1.74583019e+05 | -2.58295425e+05 -3.64477297e+04 1.74583019e+05 4 -9.75232100e+04 -4.80455275e+04 -6.12659895e+04 | -9.75232100e+04 -4.80455275e+04 -6.12659895e+04 5 2.18118481e+05 -3.81921014e+04 -2.30304762e+05 | 2.18118481e+05 -3.81921014e+04 -2.30304762e+05 6 1.37700154e+05 1.22685359e+05 1.16987732e+05 | 1.37700154e+05 1.22685359e+05 1.16987732e+05 7 -2.58295425e+05 -3.64477297e+04 1.74583019e+05 | -2.58295425e+05 -3.64477297e+04 1.74583019e+05 8 -9.75232100e+04 -4.80455275e+04 -6.12659895e+04 | -9.75232100e+04 -4.80455275e+04 -6.12659895e+04 9 2.18118481e+05 -3.81921014e+04 -2.30304762e+05 | 2.18118481e+05 -3.81921014e+04 -2.30304762e+05 10 1.37700154e+05 1.22685359e+05 1.16987732e+05 | 1.37700154e+05 1.22685359e+05 1.16987732e+05 11 -2.58295425e+05 -3.64477297e+04 1.74583019e+05 | -2.58295425e+05 -3.64477297e+04 1.74583019e+05 12 -9.75232100e+04 -4.80455275e+04 -6.12659895e+04 | -9.75232100e+04 -4.80455275e+04 -6.12659895e+04 13 2.18118481e+05 -3.81921014e+04 -2.30304762e+05 | 2.18118481e+05 -3.81921014e+04 -2.30304762e+05 14 1.37700154e+05 1.22685359e+05 1.16987732e+05 | 1.37700154e+05 1.22685359e+05 1.16987732e+05 15 -2.58295425e+05 -3.64477297e+04 1.74583019e+05 | -2.58295425e+05 -3.64477297e+04 1.74583019e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 431671.4269692216 2^p V(r_1,...,r_N) = 431671.4269692216 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.32133483e+05 -2.68377629e+05 -3.07642697e+05 | -2.32133483e+05 -2.68377629e+05 -3.07642697e+05 1 4.49071843e+05 2.56896147e+05 -4.08691218e+05 | 4.49071843e+05 2.56896147e+05 -4.08691218e+05 2 2.62071557e+05 -2.79074530e+05 2.06295715e+05 | 2.62071557e+05 -2.79074530e+05 2.06295715e+05 3 -4.79009917e+05 2.90556011e+05 5.10038200e+05 | -4.79009917e+05 2.90556011e+05 5.10038200e+05 4 -2.32133483e+05 -2.68377629e+05 -3.07642697e+05 | -2.32133483e+05 -2.68377629e+05 -3.07642697e+05 5 4.49071843e+05 2.56896147e+05 -4.08691218e+05 | 4.49071843e+05 2.56896147e+05 -4.08691218e+05 6 2.62071557e+05 -2.79074530e+05 2.06295715e+05 | 2.62071557e+05 -2.79074530e+05 2.06295715e+05 7 -4.79009917e+05 2.90556011e+05 5.10038200e+05 | -4.79009917e+05 2.90556011e+05 5.10038200e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 638187.2265777999 2^p V(r_1,...,r_N) = 638187.2265777992 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.15351440e+06 -1.82900380e+05 7.88490384e+05 | -1.15351440e+06 -1.82900380e+05 7.88490384e+05 1 5.50062259e+05 2.69066308e+05 -1.29834659e+05 | 5.50062259e+05 2.69066308e+05 -1.29834659e+05 2 9.65675981e+05 -2.79276375e+05 -8.70461588e+05 | 9.65675981e+05 -2.79276375e+05 -8.70461588e+05 3 -3.62223841e+05 1.93110446e+05 2.11805862e+05 | -3.62223841e+05 1.93110446e+05 2.11805862e+05 4 -1.15351440e+06 -1.82900380e+05 7.88490384e+05 | -1.15351440e+06 -1.82900380e+05 7.88490384e+05 5 5.50062259e+05 2.69066308e+05 -1.29834659e+05 | 5.50062259e+05 2.69066308e+05 -1.29834659e+05 6 9.65675981e+05 -2.79276375e+05 -8.70461588e+05 | 9.65675981e+05 -2.79276375e+05 -8.70461588e+05 7 -3.62223841e+05 1.93110446e+05 2.11805862e+05 | -3.62223841e+05 1.93110446e+05 2.11805862e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 230981.47433616148 2^p V(r_1,...,r_N) = 230981.4743361567 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.60463069e+04 7.91258349e+04 1.67765796e+04 | -9.60463069e+04 7.91258349e+04 1.67765796e+04 1 8.79783997e+04 -7.17464665e+04 1.18775556e+04 | 8.79783997e+04 -7.17464665e+04 1.18775556e+04 2 3.49468608e+04 -1.21944232e+04 -1.55174956e+04 | 3.49468608e+04 -1.21944232e+04 -1.55174956e+04 3 -2.68789536e+04 4.81505481e+03 -1.31366396e+04 | -2.68789536e+04 4.81505481e+03 -1.31366396e+04 4 -9.60463069e+04 7.91258349e+04 1.67765796e+04 | -9.60463069e+04 7.91258349e+04 1.67765796e+04 5 8.79783997e+04 -7.17464665e+04 1.18775556e+04 | 8.79783997e+04 -7.17464665e+04 1.18775556e+04 6 3.49468608e+04 -1.21944232e+04 -1.55174956e+04 | 3.49468608e+04 -1.21944232e+04 -1.55174956e+04 7 -2.68789536e+04 4.81505481e+03 -1.31366396e+04 | -2.68789536e+04 4.81505481e+03 -1.31366396e+04 8 -9.60463069e+04 7.91258349e+04 1.67765796e+04 | -9.60463069e+04 7.91258349e+04 1.67765796e+04 9 8.79783997e+04 -7.17464665e+04 1.18775556e+04 | 8.79783997e+04 -7.17464665e+04 1.18775556e+04 10 3.49468608e+04 -1.21944232e+04 -1.55174956e+04 | 3.49468608e+04 -1.21944232e+04 -1.55174956e+04 11 -2.68789536e+04 4.81505481e+03 -1.31366396e+04 | -2.68789536e+04 4.81505481e+03 -1.31366396e+04 12 -9.60463069e+04 7.91258349e+04 1.67765796e+04 | -9.60463069e+04 7.91258349e+04 1.67765796e+04 13 8.79783997e+04 -7.17464665e+04 1.18775556e+04 | 8.79783997e+04 -7.17464665e+04 1.18775556e+04 14 3.49468608e+04 -1.21944232e+04 -1.55174956e+04 | 3.49468608e+04 -1.21944232e+04 -1.55174956e+04 15 -2.68789536e+04 4.81505481e+03 -1.31366396e+04 | -2.68789536e+04 4.81505481e+03 -1.31366396e+04 16 -9.60463069e+04 7.91258349e+04 1.67765796e+04 | -9.60463069e+04 7.91258349e+04 1.67765796e+04 17 8.79783997e+04 -7.17464665e+04 1.18775556e+04 | 8.79783997e+04 -7.17464665e+04 1.18775556e+04 18 3.49468608e+04 -1.21944232e+04 -1.55174956e+04 | 3.49468608e+04 -1.21944232e+04 -1.55174956e+04 19 -2.68789536e+04 4.81505481e+03 -1.31366396e+04 | -2.68789536e+04 4.81505481e+03 -1.31366396e+04 20 -9.60463069e+04 7.91258349e+04 1.67765796e+04 | -9.60463069e+04 7.91258349e+04 1.67765796e+04 21 8.79783997e+04 -7.17464665e+04 1.18775556e+04 | 8.79783997e+04 -7.17464665e+04 1.18775556e+04 22 3.49468608e+04 -1.21944232e+04 -1.55174956e+04 | 3.49468608e+04 -1.21944232e+04 -1.55174956e+04 23 -2.68789536e+04 4.81505481e+03 -1.31366396e+04 | -2.68789536e+04 4.81505481e+03 -1.31366396e+04 24 -9.60463069e+04 7.91258349e+04 1.67765796e+04 | -9.60463069e+04 7.91258349e+04 1.67765796e+04 25 8.79783997e+04 -7.17464665e+04 1.18775556e+04 | 8.79783997e+04 -7.17464665e+04 1.18775556e+04 26 3.49468608e+04 -1.21944232e+04 -1.55174956e+04 | 3.49468608e+04 -1.21944232e+04 -1.55174956e+04 27 -2.68789536e+04 4.81505481e+03 -1.31366396e+04 | -2.68789536e+04 4.81505481e+03 -1.31366396e+04 28 -9.60463069e+04 7.91258349e+04 1.67765796e+04 | -9.60463069e+04 7.91258349e+04 1.67765796e+04 29 8.79783997e+04 -7.17464665e+04 1.18775556e+04 | 8.79783997e+04 -7.17464665e+04 1.18775556e+04 30 3.49468608e+04 -1.21944232e+04 -1.55174956e+04 | 3.49468608e+04 -1.21944232e+04 -1.55174956e+04 31 -2.68789536e+04 4.81505481e+03 -1.31366396e+04 | -2.68789536e+04 4.81505481e+03 -1.31366396e+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)) = 31512.753832501057 2^p V(r_1,...,r_N) = 31512.753832501374 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.44161257e+03 5.79911652e+03 -3.34475876e+03 | -7.44161257e+03 5.79911652e+03 -3.34475876e+03 1 5.86510338e+03 4.10766706e+02 -9.25482728e+03 | 5.86510338e+03 4.10766706e+02 -9.25482728e+03 2 -1.36217600e+04 -2.01181158e+04 7.02172911e+03 | -1.36217600e+04 -2.01181158e+04 7.02172911e+03 3 1.51982692e+04 1.39082326e+04 5.57785692e+03 | 1.51982692e+04 1.39082326e+04 5.57785692e+03 4 -7.44161257e+03 5.79911652e+03 -3.34475876e+03 | -7.44161257e+03 5.79911652e+03 -3.34475876e+03 5 5.86510338e+03 4.10766706e+02 -9.25482728e+03 | 5.86510338e+03 4.10766706e+02 -9.25482728e+03 6 -1.36217600e+04 -2.01181158e+04 7.02172911e+03 | -1.36217600e+04 -2.01181158e+04 7.02172911e+03 7 1.51982692e+04 1.39082326e+04 5.57785692e+03 | 1.51982692e+04 1.39082326e+04 5.57785692e+03 8 -7.44161257e+03 5.79911652e+03 -3.34475876e+03 | -7.44161257e+03 5.79911652e+03 -3.34475876e+03 9 5.86510338e+03 4.10766706e+02 -9.25482728e+03 | 5.86510338e+03 4.10766706e+02 -9.25482728e+03 10 -1.36217600e+04 -2.01181158e+04 7.02172911e+03 | -1.36217600e+04 -2.01181158e+04 7.02172911e+03 11 1.51982692e+04 1.39082326e+04 5.57785692e+03 | 1.51982692e+04 1.39082326e+04 5.57785692e+03 12 -7.44161257e+03 5.79911652e+03 -3.34475876e+03 | -7.44161257e+03 5.79911652e+03 -3.34475876e+03 13 5.86510338e+03 4.10766706e+02 -9.25482728e+03 | 5.86510338e+03 4.10766706e+02 -9.25482728e+03 14 -1.36217600e+04 -2.01181158e+04 7.02172911e+03 | -1.36217600e+04 -2.01181158e+04 7.02172911e+03 15 1.51982692e+04 1.39082326e+04 5.57785692e+03 | 1.51982692e+04 1.39082326e+04 5.57785692e+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)) = 45713.944511332564 2^p V(r_1,...,r_N) = 45713.944511332775 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.94904552e+04 -2.33558483e+04 -1.29528233e+04 | 2.94904552e+04 -2.33558483e+04 -1.29528233e+04 1 -1.58335177e+04 3.07699268e+04 -1.42050525e+04 | -1.58335177e+04 3.07699268e+04 -1.42050525e+04 2 -1.09711924e+04 -1.36372308e+04 2.06187222e+04 | -1.09711924e+04 -1.36372308e+04 2.06187222e+04 3 -2.68574508e+03 6.22315231e+03 6.53915360e+03 | -2.68574508e+03 6.22315231e+03 6.53915360e+03 4 2.94904552e+04 -2.33558483e+04 -1.29528233e+04 | 2.94904552e+04 -2.33558483e+04 -1.29528233e+04 5 -1.58335177e+04 3.07699268e+04 -1.42050525e+04 | -1.58335177e+04 3.07699268e+04 -1.42050525e+04 6 -1.09711924e+04 -1.36372308e+04 2.06187222e+04 | -1.09711924e+04 -1.36372308e+04 2.06187222e+04 7 -2.68574508e+03 6.22315231e+03 6.53915360e+03 | -2.68574508e+03 6.22315231e+03 6.53915360e+03 8 2.94904552e+04 -2.33558483e+04 -1.29528233e+04 | 2.94904552e+04 -2.33558483e+04 -1.29528233e+04 9 -1.58335177e+04 3.07699268e+04 -1.42050525e+04 | -1.58335177e+04 3.07699268e+04 -1.42050525e+04 10 -1.09711924e+04 -1.36372308e+04 2.06187222e+04 | -1.09711924e+04 -1.36372308e+04 2.06187222e+04 11 -2.68574508e+03 6.22315231e+03 6.53915360e+03 | -2.68574508e+03 6.22315231e+03 6.53915360e+03 12 2.94904552e+04 -2.33558483e+04 -1.29528233e+04 | 2.94904552e+04 -2.33558483e+04 -1.29528233e+04 13 -1.58335177e+04 3.07699268e+04 -1.42050525e+04 | -1.58335177e+04 3.07699268e+04 -1.42050525e+04 14 -1.09711924e+04 -1.36372308e+04 2.06187222e+04 | -1.09711924e+04 -1.36372308e+04 2.06187222e+04 15 -2.68574508e+03 6.22315231e+03 6.53915360e+03 | -2.68574508e+03 6.22315231e+03 6.53915360e+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)) = 36669.08112773013 2^p V(r_1,...,r_N) = 36669.08112773017 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.71981693e+04 -3.53486648e+04 -7.21204757e+04 | 3.71981693e+04 -3.53486648e+04 -7.21204757e+04 1 -4.27326683e+03 6.45774960e+03 -7.13110408e+03 | -4.27326683e+03 6.45774960e+03 -7.13110408e+03 2 -4.03891930e+04 -1.42889514e+04 3.41611151e+04 | -4.03891930e+04 -1.42889514e+04 3.41611151e+04 3 7.46429045e+03 4.31798666e+04 4.50904646e+04 | 7.46429045e+03 4.31798666e+04 4.50904646e+04 4 3.71981693e+04 -3.53486648e+04 -7.21204757e+04 | 3.71981693e+04 -3.53486648e+04 -7.21204757e+04 5 -4.27326683e+03 6.45774960e+03 -7.13110408e+03 | -4.27326683e+03 6.45774960e+03 -7.13110408e+03 6 -4.03891930e+04 -1.42889514e+04 3.41611151e+04 | -4.03891930e+04 -1.42889514e+04 3.41611151e+04 7 7.46429045e+03 4.31798666e+04 4.50904646e+04 | 7.46429045e+03 4.31798666e+04 4.50904646e+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)) = 44382.35185337981 2^p V(r_1,...,r_N) = 44382.351853380205 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.22599888e+04 -1.86783479e+04 1.30072866e+04 | -1.22599888e+04 -1.86783479e+04 1.30072866e+04 1 1.06264199e+04 6.78682665e+02 -4.91425905e+03 | 1.06264199e+04 6.78682665e+02 -4.91425905e+03 2 1.03028376e+04 -6.52298109e+02 1.49787410e+04 | 1.03028376e+04 -6.52298109e+02 1.49787410e+04 3 -8.66926873e+03 1.86519634e+04 -2.30717685e+04 | -8.66926873e+03 1.86519634e+04 -2.30717685e+04 4 -1.22599888e+04 -1.86783479e+04 1.30072866e+04 | -1.22599888e+04 -1.86783479e+04 1.30072866e+04 5 1.06264199e+04 6.78682665e+02 -4.91425905e+03 | 1.06264199e+04 6.78682665e+02 -4.91425905e+03 6 1.03028376e+04 -6.52298109e+02 1.49787410e+04 | 1.03028376e+04 -6.52298109e+02 1.49787410e+04 7 -8.66926873e+03 1.86519634e+04 -2.30717685e+04 | -8.66926873e+03 1.86519634e+04 -2.30717685e+04 8 -1.22599888e+04 -1.86783479e+04 1.30072866e+04 | -1.22599888e+04 -1.86783479e+04 1.30072866e+04 9 1.06264199e+04 6.78682665e+02 -4.91425905e+03 | 1.06264199e+04 6.78682665e+02 -4.91425905e+03 10 1.03028376e+04 -6.52298109e+02 1.49787410e+04 | 1.03028376e+04 -6.52298109e+02 1.49787410e+04 11 -8.66926873e+03 1.86519634e+04 -2.30717685e+04 | -8.66926873e+03 1.86519634e+04 -2.30717685e+04 12 -1.22599888e+04 -1.86783479e+04 1.30072866e+04 | -1.22599888e+04 -1.86783479e+04 1.30072866e+04 13 1.06264199e+04 6.78682665e+02 -4.91425905e+03 | 1.06264199e+04 6.78682665e+02 -4.91425905e+03 14 1.03028376e+04 -6.52298109e+02 1.49787410e+04 | 1.03028376e+04 -6.52298109e+02 1.49787410e+04 15 -8.66926873e+03 1.86519634e+04 -2.30717685e+04 | -8.66926873e+03 1.86519634e+04 -2.30717685e+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)) = 20266.118066799572 2^p V(r_1,...,r_N) = 20266.118066799598 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.11636903e+04 1.46554206e+04 -1.90940270e+04 | -2.11636903e+04 1.46554206e+04 -1.90940270e+04 1 1.76404190e+04 -1.17692615e+04 -1.33852899e+04 | 1.76404190e+04 -1.17692615e+04 -1.33852899e+04 2 1.38877468e+04 4.43579234e+03 1.78223256e+04 | 1.38877468e+04 4.43579234e+03 1.78223256e+04 3 -1.03644756e+04 -7.32195148e+03 1.46569914e+04 | -1.03644756e+04 -7.32195148e+03 1.46569914e+04 4 -2.11636903e+04 1.46554206e+04 -1.90940270e+04 | -2.11636903e+04 1.46554206e+04 -1.90940270e+04 5 1.76404190e+04 -1.17692615e+04 -1.33852899e+04 | 1.76404190e+04 -1.17692615e+04 -1.33852899e+04 6 1.38877468e+04 4.43579234e+03 1.78223256e+04 | 1.38877468e+04 4.43579234e+03 1.78223256e+04 7 -1.03644756e+04 -7.32195148e+03 1.46569914e+04 | -1.03644756e+04 -7.32195148e+03 1.46569914e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 14815.473768830567 2^p V(r_1,...,r_N) = 14815.473768830563 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.46565485e+03 -1.70489562e+04 -1.86068419e+04 | -7.46565485e+03 -1.70489562e+04 -1.86068419e+04 1 3.39020845e+03 5.13053520e+03 -2.81606454e+03 | 3.39020845e+03 5.13053520e+03 -2.81606454e+03 2 1.25604660e+04 -8.95337659e+03 6.34889654e+03 | 1.25604660e+04 -8.95337659e+03 6.34889654e+03 3 -8.48501958e+03 2.08717976e+04 1.50740098e+04 | -8.48501958e+03 2.08717976e+04 1.50740098e+04 4 -7.46565485e+03 -1.70489562e+04 -1.86068419e+04 | -7.46565485e+03 -1.70489562e+04 -1.86068419e+04 5 3.39020845e+03 5.13053520e+03 -2.81606454e+03 | 3.39020845e+03 5.13053520e+03 -2.81606454e+03 6 1.25604660e+04 -8.95337659e+03 6.34889654e+03 | 1.25604660e+04 -8.95337659e+03 6.34889654e+03 7 -8.48501958e+03 2.08717976e+04 1.50740098e+04 | -8.48501958e+03 2.08717976e+04 1.50740098e+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)) = 156814.73676034226 2^p V(r_1,...,r_N) = 156814.73676034765 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.52702365e+03 1.71201512e+04 -1.82282460e+04 | 6.52702365e+03 1.71201512e+04 -1.82282460e+04 1 -2.26841450e+03 -1.17574100e+04 -5.19474486e+02 | -2.26841450e+03 -1.17574100e+04 -5.19474486e+02 2 4.54141908e+04 5.23359671e+04 5.57613437e+03 | 4.54141908e+04 5.23359671e+04 5.57613437e+03 3 -4.96727999e+04 -5.76987083e+04 1.31715862e+04 | -4.96727999e+04 -5.76987083e+04 1.31715862e+04 4 6.52702365e+03 1.71201512e+04 -1.82282460e+04 | 6.52702365e+03 1.71201512e+04 -1.82282460e+04 5 -2.26841450e+03 -1.17574100e+04 -5.19474486e+02 | -2.26841450e+03 -1.17574100e+04 -5.19474486e+02 6 4.54141908e+04 5.23359671e+04 5.57613437e+03 | 4.54141908e+04 5.23359671e+04 5.57613437e+03 7 -4.96727999e+04 -5.76987083e+04 1.31715862e+04 | -4.96727999e+04 -5.76987083e+04 1.31715862e+04 8 6.52702365e+03 1.71201512e+04 -1.82282460e+04 | 6.52702365e+03 1.71201512e+04 -1.82282460e+04 9 -2.26841450e+03 -1.17574100e+04 -5.19474486e+02 | -2.26841450e+03 -1.17574100e+04 -5.19474486e+02 10 4.54141908e+04 5.23359671e+04 5.57613437e+03 | 4.54141908e+04 5.23359671e+04 5.57613437e+03 11 -4.96727999e+04 -5.76987083e+04 1.31715862e+04 | -4.96727999e+04 -5.76987083e+04 1.31715862e+04 12 6.52702365e+03 1.71201512e+04 -1.82282460e+04 | 6.52702365e+03 1.71201512e+04 -1.82282460e+04 13 -2.26841450e+03 -1.17574100e+04 -5.19474486e+02 | -2.26841450e+03 -1.17574100e+04 -5.19474486e+02 14 4.54141908e+04 5.23359671e+04 5.57613437e+03 | 4.54141908e+04 5.23359671e+04 5.57613437e+03 15 -4.96727999e+04 -5.76987083e+04 1.31715862e+04 | -4.96727999e+04 -5.76987083e+04 1.31715862e+04 16 6.52702365e+03 1.71201512e+04 -1.82282460e+04 | 6.52702365e+03 1.71201512e+04 -1.82282460e+04 17 -2.26841450e+03 -1.17574100e+04 -5.19474486e+02 | -2.26841450e+03 -1.17574100e+04 -5.19474486e+02 18 4.54141908e+04 5.23359671e+04 5.57613437e+03 | 4.54141908e+04 5.23359671e+04 5.57613437e+03 19 -4.96727999e+04 -5.76987083e+04 1.31715862e+04 | -4.96727999e+04 -5.76987083e+04 1.31715862e+04 20 6.52702365e+03 1.71201512e+04 -1.82282460e+04 | 6.52702365e+03 1.71201512e+04 -1.82282460e+04 21 -2.26841450e+03 -1.17574100e+04 -5.19474486e+02 | -2.26841450e+03 -1.17574100e+04 -5.19474486e+02 22 4.54141908e+04 5.23359671e+04 5.57613437e+03 | 4.54141908e+04 5.23359671e+04 5.57613437e+03 23 -4.96727999e+04 -5.76987083e+04 1.31715862e+04 | -4.96727999e+04 -5.76987083e+04 1.31715862e+04 24 6.52702365e+03 1.71201512e+04 -1.82282460e+04 | 6.52702365e+03 1.71201512e+04 -1.82282460e+04 25 -2.26841450e+03 -1.17574100e+04 -5.19474486e+02 | -2.26841450e+03 -1.17574100e+04 -5.19474486e+02 26 4.54141908e+04 5.23359671e+04 5.57613437e+03 | 4.54141908e+04 5.23359671e+04 5.57613437e+03 27 -4.96727999e+04 -5.76987083e+04 1.31715862e+04 | -4.96727999e+04 -5.76987083e+04 1.31715862e+04 28 6.52702365e+03 1.71201512e+04 -1.82282460e+04 | 6.52702365e+03 1.71201512e+04 -1.82282460e+04 29 -2.26841450e+03 -1.17574100e+04 -5.19474486e+02 | -2.26841450e+03 -1.17574100e+04 -5.19474486e+02 30 4.54141908e+04 5.23359671e+04 5.57613437e+03 | 4.54141908e+04 5.23359671e+04 5.57613437e+03 31 -4.96727999e+04 -5.76987083e+04 1.31715862e+04 | -4.96727999e+04 -5.76987083e+04 1.31715862e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 96835.6396094325 2^p V(r_1,...,r_N) = 96835.63960943226 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.91056530e+04 2.74771054e+04 -1.21769379e+04 | -2.91056530e+04 2.74771054e+04 -1.21769379e+04 1 7.03672960e+03 -7.86405327e+04 -7.36375229e+04 | 7.03672960e+03 -7.86405327e+04 -7.36375229e+04 2 1.20314833e+04 6.57689711e+04 7.58598673e+04 | 1.20314833e+04 6.57689711e+04 7.58598673e+04 3 1.00374401e+04 -1.46055439e+04 9.95459357e+03 | 1.00374401e+04 -1.46055439e+04 9.95459357e+03 4 -2.91056530e+04 2.74771054e+04 -1.21769379e+04 | -2.91056530e+04 2.74771054e+04 -1.21769379e+04 5 7.03672960e+03 -7.86405327e+04 -7.36375229e+04 | 7.03672960e+03 -7.86405327e+04 -7.36375229e+04 6 1.20314833e+04 6.57689711e+04 7.58598673e+04 | 1.20314833e+04 6.57689711e+04 7.58598673e+04 7 1.00374401e+04 -1.46055439e+04 9.95459357e+03 | 1.00374401e+04 -1.46055439e+04 9.95459357e+03 8 -2.91056530e+04 2.74771054e+04 -1.21769379e+04 | -2.91056530e+04 2.74771054e+04 -1.21769379e+04 9 7.03672960e+03 -7.86405327e+04 -7.36375229e+04 | 7.03672960e+03 -7.86405327e+04 -7.36375229e+04 10 1.20314833e+04 6.57689711e+04 7.58598673e+04 | 1.20314833e+04 6.57689711e+04 7.58598673e+04 11 1.00374401e+04 -1.46055439e+04 9.95459357e+03 | 1.00374401e+04 -1.46055439e+04 9.95459357e+03 12 -2.91056530e+04 2.74771054e+04 -1.21769379e+04 | -2.91056530e+04 2.74771054e+04 -1.21769379e+04 13 7.03672960e+03 -7.86405327e+04 -7.36375229e+04 | 7.03672960e+03 -7.86405327e+04 -7.36375229e+04 14 1.20314833e+04 6.57689711e+04 7.58598673e+04 | 1.20314833e+04 6.57689711e+04 7.58598673e+04 15 1.00374401e+04 -1.46055439e+04 9.95459357e+03 | 1.00374401e+04 -1.46055439e+04 9.95459357e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 37444.57746444566 2^p V(r_1,...,r_N) = 37444.57746444603 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.98833559e+03 -1.07290982e+04 6.14661471e+03 | 3.98833559e+03 -1.07290982e+04 6.14661471e+03 1 -1.32453953e+04 9.70528814e+03 -9.99748428e+03 | -1.32453953e+04 9.70528814e+03 -9.99748428e+03 2 -2.89051336e+03 -8.33286815e+03 -6.86410083e+03 | -2.89051336e+03 -8.33286815e+03 -6.86410083e+03 3 1.21475731e+04 9.35667822e+03 1.07149704e+04 | 1.21475731e+04 9.35667822e+03 1.07149704e+04 4 3.98833559e+03 -1.07290982e+04 6.14661471e+03 | 3.98833559e+03 -1.07290982e+04 6.14661471e+03 5 -1.32453953e+04 9.70528814e+03 -9.99748428e+03 | -1.32453953e+04 9.70528814e+03 -9.99748428e+03 6 -2.89051336e+03 -8.33286815e+03 -6.86410083e+03 | -2.89051336e+03 -8.33286815e+03 -6.86410083e+03 7 1.21475731e+04 9.35667822e+03 1.07149704e+04 | 1.21475731e+04 9.35667822e+03 1.07149704e+04 8 3.98833559e+03 -1.07290982e+04 6.14661471e+03 | 3.98833559e+03 -1.07290982e+04 6.14661471e+03 9 -1.32453953e+04 9.70528814e+03 -9.99748428e+03 | -1.32453953e+04 9.70528814e+03 -9.99748428e+03 10 -2.89051336e+03 -8.33286815e+03 -6.86410083e+03 | -2.89051336e+03 -8.33286815e+03 -6.86410083e+03 11 1.21475731e+04 9.35667822e+03 1.07149704e+04 | 1.21475731e+04 9.35667822e+03 1.07149704e+04 12 3.98833559e+03 -1.07290982e+04 6.14661471e+03 | 3.98833559e+03 -1.07290982e+04 6.14661471e+03 13 -1.32453953e+04 9.70528814e+03 -9.99748428e+03 | -1.32453953e+04 9.70528814e+03 -9.99748428e+03 14 -2.89051336e+03 -8.33286815e+03 -6.86410083e+03 | -2.89051336e+03 -8.33286815e+03 -6.86410083e+03 15 1.21475731e+04 9.35667822e+03 1.07149704e+04 | 1.21475731e+04 9.35667822e+03 1.07149704e+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)) = 20035.011428039954 2^p V(r_1,...,r_N) = 20035.01142803994 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.69384992e+04 -1.01651926e+04 -2.07480956e+04 | -1.69384992e+04 -1.01651926e+04 -2.07480956e+04 1 1.48106810e+03 1.88385021e+04 -1.71501361e+04 | 1.48106810e+03 1.88385021e+04 -1.71501361e+04 2 1.87646029e+04 -1.46109170e+04 3.52236319e+04 | 1.87646029e+04 -1.46109170e+04 3.52236319e+04 3 -3.30717181e+03 5.93760754e+03 2.67459983e+03 | -3.30717181e+03 5.93760754e+03 2.67459983e+03 4 -1.69384992e+04 -1.01651926e+04 -2.07480956e+04 | -1.69384992e+04 -1.01651926e+04 -2.07480956e+04 5 1.48106810e+03 1.88385021e+04 -1.71501361e+04 | 1.48106810e+03 1.88385021e+04 -1.71501361e+04 6 1.87646029e+04 -1.46109170e+04 3.52236319e+04 | 1.87646029e+04 -1.46109170e+04 3.52236319e+04 7 -3.30717181e+03 5.93760754e+03 2.67459983e+03 | -3.30717181e+03 5.93760754e+03 2.67459983e+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)) = 71818.97063336798 2^p V(r_1,...,r_N) = 71818.97063336763 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.63583491e+04 -4.40391528e+04 8.05712209e+03 | -5.63583491e+04 -4.40391528e+04 8.05712209e+03 1 5.57595724e+04 4.96482131e+04 2.28197278e+04 | 5.57595724e+04 4.96482131e+04 2.28197278e+04 2 1.48651956e+04 -9.49828015e+03 -1.65202879e+04 | 1.48651956e+04 -9.49828015e+03 -1.65202879e+04 3 -1.42664188e+04 3.88921982e+03 -1.43565620e+04 | -1.42664188e+04 3.88921982e+03 -1.43565620e+04 4 -5.63583491e+04 -4.40391528e+04 8.05712209e+03 | -5.63583491e+04 -4.40391528e+04 8.05712209e+03 5 5.57595724e+04 4.96482131e+04 2.28197278e+04 | 5.57595724e+04 4.96482131e+04 2.28197278e+04 6 1.48651956e+04 -9.49828015e+03 -1.65202879e+04 | 1.48651956e+04 -9.49828015e+03 -1.65202879e+04 7 -1.42664188e+04 3.88921982e+03 -1.43565620e+04 | -1.42664188e+04 3.88921982e+03 -1.43565620e+04 8 -5.63583491e+04 -4.40391528e+04 8.05712209e+03 | -5.63583491e+04 -4.40391528e+04 8.05712209e+03 9 5.57595724e+04 4.96482131e+04 2.28197278e+04 | 5.57595724e+04 4.96482131e+04 2.28197278e+04 10 1.48651956e+04 -9.49828015e+03 -1.65202879e+04 | 1.48651956e+04 -9.49828015e+03 -1.65202879e+04 11 -1.42664188e+04 3.88921982e+03 -1.43565620e+04 | -1.42664188e+04 3.88921982e+03 -1.43565620e+04 12 -5.63583491e+04 -4.40391528e+04 8.05712209e+03 | -5.63583491e+04 -4.40391528e+04 8.05712209e+03 13 5.57595724e+04 4.96482131e+04 2.28197278e+04 | 5.57595724e+04 4.96482131e+04 2.28197278e+04 14 1.48651956e+04 -9.49828015e+03 -1.65202879e+04 | 1.48651956e+04 -9.49828015e+03 -1.65202879e+04 15 -1.42664188e+04 3.88921982e+03 -1.43565620e+04 | -1.42664188e+04 3.88921982e+03 -1.43565620e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 156667.0951699725 2^p V(r_1,...,r_N) = 156667.09516997263 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.27088503e+05 2.07905682e+05 -7.06824837e+04 | -2.27088503e+05 2.07905682e+05 -7.06824837e+04 1 3.29657633e+05 -1.76886894e+05 -1.61774669e+05 | 3.29657633e+05 -1.76886894e+05 -1.61774669e+05 2 5.24801543e+04 2.52759635e+04 6.90351818e+04 | 5.24801543e+04 2.52759635e+04 6.90351818e+04 3 -1.55049285e+05 -5.62947513e+04 1.63421971e+05 | -1.55049285e+05 -5.62947513e+04 1.63421971e+05 4 -2.27088503e+05 2.07905682e+05 -7.06824837e+04 | -2.27088503e+05 2.07905682e+05 -7.06824837e+04 5 3.29657633e+05 -1.76886894e+05 -1.61774669e+05 | 3.29657633e+05 -1.76886894e+05 -1.61774669e+05 6 5.24801543e+04 2.52759635e+04 6.90351818e+04 | 5.24801543e+04 2.52759635e+04 6.90351818e+04 7 -1.55049285e+05 -5.62947513e+04 1.63421971e+05 | -1.55049285e+05 -5.62947513e+04 1.63421971e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 6004.622128717322 2^p V(r_1,...,r_N) = 6004.622128717319 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.98664927e+03 -2.22698173e+03 -1.78383713e+03 | -3.98664927e+03 -2.22698173e+03 -1.78383713e+03 1 7.09456620e+03 2.43200966e+03 -5.24265339e+03 | 7.09456620e+03 2.43200966e+03 -5.24265339e+03 2 3.97065269e+03 -2.42653891e+03 2.02378326e+03 | 3.97065269e+03 -2.42653891e+03 2.02378326e+03 3 -7.07856962e+03 2.22151098e+03 5.00270726e+03 | -7.07856962e+03 2.22151098e+03 5.00270726e+03 4 -3.98664927e+03 -2.22698173e+03 -1.78383713e+03 | -3.98664927e+03 -2.22698173e+03 -1.78383713e+03 5 7.09456620e+03 2.43200966e+03 -5.24265339e+03 | 7.09456620e+03 2.43200966e+03 -5.24265339e+03 6 3.97065269e+03 -2.42653891e+03 2.02378326e+03 | 3.97065269e+03 -2.42653891e+03 2.02378326e+03 7 -7.07856962e+03 2.22151098e+03 5.00270726e+03 | -7.07856962e+03 2.22151098e+03 5.00270726e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 4220.921122706539 2^p V(r_1,...,r_N) = 4220.921122706478 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.89958054e+02 -1.33137798e+02 5.68435116e+02 | 6.89958054e+02 -1.33137798e+02 5.68435116e+02 1 1.93455786e+03 -4.78748739e+02 -2.34586831e+03 | 1.93455786e+03 -4.78748739e+02 -2.34586831e+03 2 -6.20540163e+02 -2.93222036e+00 -5.32605264e+02 | -6.20540163e+02 -2.93222036e+00 -5.32605264e+02 3 -2.00397575e+03 6.14818758e+02 2.31003845e+03 | -2.00397575e+03 6.14818758e+02 2.31003845e+03 4 6.89958054e+02 -1.33137798e+02 5.68435116e+02 | 6.89958054e+02 -1.33137798e+02 5.68435116e+02 5 1.93455786e+03 -4.78748739e+02 -2.34586831e+03 | 1.93455786e+03 -4.78748739e+02 -2.34586831e+03 6 -6.20540163e+02 -2.93222036e+00 -5.32605264e+02 | -6.20540163e+02 -2.93222036e+00 -5.32605264e+02 7 -2.00397575e+03 6.14818758e+02 2.31003845e+03 | -2.00397575e+03 6.14818758e+02 2.31003845e+03 8 6.89958054e+02 -1.33137798e+02 5.68435116e+02 | 6.89958054e+02 -1.33137798e+02 5.68435116e+02 9 1.93455786e+03 -4.78748739e+02 -2.34586831e+03 | 1.93455786e+03 -4.78748739e+02 -2.34586831e+03 10 -6.20540163e+02 -2.93222036e+00 -5.32605264e+02 | -6.20540163e+02 -2.93222036e+00 -5.32605264e+02 11 -2.00397575e+03 6.14818758e+02 2.31003845e+03 | -2.00397575e+03 6.14818758e+02 2.31003845e+03 12 6.89958054e+02 -1.33137798e+02 5.68435116e+02 | 6.89958054e+02 -1.33137798e+02 5.68435116e+02 13 1.93455786e+03 -4.78748739e+02 -2.34586831e+03 | 1.93455786e+03 -4.78748739e+02 -2.34586831e+03 14 -6.20540163e+02 -2.93222036e+00 -5.32605264e+02 | -6.20540163e+02 -2.93222036e+00 -5.32605264e+02 15 -2.00397575e+03 6.14818758e+02 2.31003845e+03 | -2.00397575e+03 6.14818758e+02 2.31003845e+03 16 6.89958054e+02 -1.33137798e+02 5.68435116e+02 | 6.89958054e+02 -1.33137798e+02 5.68435116e+02 17 1.93455786e+03 -4.78748739e+02 -2.34586831e+03 | 1.93455786e+03 -4.78748739e+02 -2.34586831e+03 18 -6.20540163e+02 -2.93222036e+00 -5.32605264e+02 | -6.20540163e+02 -2.93222036e+00 -5.32605264e+02 19 -2.00397575e+03 6.14818758e+02 2.31003845e+03 | -2.00397575e+03 6.14818758e+02 2.31003845e+03 20 6.89958054e+02 -1.33137798e+02 5.68435116e+02 | 6.89958054e+02 -1.33137798e+02 5.68435116e+02 21 1.93455786e+03 -4.78748739e+02 -2.34586831e+03 | 1.93455786e+03 -4.78748739e+02 -2.34586831e+03 22 -6.20540163e+02 -2.93222036e+00 -5.32605264e+02 | -6.20540163e+02 -2.93222036e+00 -5.32605264e+02 23 -2.00397575e+03 6.14818758e+02 2.31003845e+03 | -2.00397575e+03 6.14818758e+02 2.31003845e+03 24 6.89958054e+02 -1.33137798e+02 5.68435116e+02 | 6.89958054e+02 -1.33137798e+02 5.68435116e+02 25 1.93455786e+03 -4.78748739e+02 -2.34586831e+03 | 1.93455786e+03 -4.78748739e+02 -2.34586831e+03 26 -6.20540163e+02 -2.93222036e+00 -5.32605264e+02 | -6.20540163e+02 -2.93222036e+00 -5.32605264e+02 27 -2.00397575e+03 6.14818758e+02 2.31003845e+03 | -2.00397575e+03 6.14818758e+02 2.31003845e+03 28 6.89958054e+02 -1.33137798e+02 5.68435116e+02 | 6.89958054e+02 -1.33137798e+02 5.68435116e+02 29 1.93455786e+03 -4.78748739e+02 -2.34586831e+03 | 1.93455786e+03 -4.78748739e+02 -2.34586831e+03 30 -6.20540163e+02 -2.93222036e+00 -5.32605264e+02 | -6.20540163e+02 -2.93222036e+00 -5.32605264e+02 31 -2.00397575e+03 6.14818758e+02 2.31003845e+03 | -2.00397575e+03 6.14818758e+02 2.31003845e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 5332.164442875224 2^p V(r_1,...,r_N) = 5332.164442875239 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.20642078e+03 -1.32886892e+03 -1.88525693e+03 | 2.20642078e+03 -1.32886892e+03 -1.88525693e+03 1 -9.59636370e+02 2.09582454e+03 -1.85430559e+03 | -9.59636370e+02 2.09582454e+03 -1.85430559e+03 2 -5.48981522e+03 -4.42093246e+03 2.58210399e+03 | -5.48981522e+03 -4.42093246e+03 2.58210399e+03 3 4.24303080e+03 3.65397684e+03 1.15745854e+03 | 4.24303080e+03 3.65397684e+03 1.15745854e+03 4 2.20642078e+03 -1.32886892e+03 -1.88525693e+03 | 2.20642078e+03 -1.32886892e+03 -1.88525693e+03 5 -9.59636370e+02 2.09582454e+03 -1.85430559e+03 | -9.59636370e+02 2.09582454e+03 -1.85430559e+03 6 -5.48981522e+03 -4.42093246e+03 2.58210399e+03 | -5.48981522e+03 -4.42093246e+03 2.58210399e+03 7 4.24303080e+03 3.65397684e+03 1.15745854e+03 | 4.24303080e+03 3.65397684e+03 1.15745854e+03 8 2.20642078e+03 -1.32886892e+03 -1.88525693e+03 | 2.20642078e+03 -1.32886892e+03 -1.88525693e+03 9 -9.59636370e+02 2.09582454e+03 -1.85430559e+03 | -9.59636370e+02 2.09582454e+03 -1.85430559e+03 10 -5.48981522e+03 -4.42093246e+03 2.58210399e+03 | -5.48981522e+03 -4.42093246e+03 2.58210399e+03 11 4.24303080e+03 3.65397684e+03 1.15745854e+03 | 4.24303080e+03 3.65397684e+03 1.15745854e+03 12 2.20642078e+03 -1.32886892e+03 -1.88525693e+03 | 2.20642078e+03 -1.32886892e+03 -1.88525693e+03 13 -9.59636370e+02 2.09582454e+03 -1.85430559e+03 | -9.59636370e+02 2.09582454e+03 -1.85430559e+03 14 -5.48981522e+03 -4.42093246e+03 2.58210399e+03 | -5.48981522e+03 -4.42093246e+03 2.58210399e+03 15 4.24303080e+03 3.65397684e+03 1.15745854e+03 | 4.24303080e+03 3.65397684e+03 1.15745854e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 3619.0863046967484 2^p V(r_1,...,r_N) = 3619.0863046967197 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.91708829e+01 -4.74981040e+03 3.98354129e+03 | -4.91708829e+01 -4.74981040e+03 3.98354129e+03 1 7.30307026e+02 9.72391928e+02 4.33567774e+01 | 7.30307026e+02 9.72391928e+02 4.33567774e+01 2 -8.36170609e+01 -5.48061478e+02 8.59006072e+01 | -8.36170609e+01 -5.48061478e+02 8.59006072e+01 3 -5.97519082e+02 4.32547996e+03 -4.11279868e+03 | -5.97519082e+02 4.32547996e+03 -4.11279868e+03 4 -4.91708829e+01 -4.74981040e+03 3.98354129e+03 | -4.91708829e+01 -4.74981040e+03 3.98354129e+03 5 7.30307026e+02 9.72391928e+02 4.33567774e+01 | 7.30307026e+02 9.72391928e+02 4.33567774e+01 6 -8.36170609e+01 -5.48061478e+02 8.59006072e+01 | -8.36170609e+01 -5.48061478e+02 8.59006072e+01 7 -5.97519082e+02 4.32547996e+03 -4.11279868e+03 | -5.97519082e+02 4.32547996e+03 -4.11279868e+03 8 -4.91708829e+01 -4.74981040e+03 3.98354129e+03 | -4.91708829e+01 -4.74981040e+03 3.98354129e+03 9 7.30307026e+02 9.72391928e+02 4.33567774e+01 | 7.30307026e+02 9.72391928e+02 4.33567774e+01 10 -8.36170609e+01 -5.48061478e+02 8.59006072e+01 | -8.36170609e+01 -5.48061478e+02 8.59006072e+01 11 -5.97519082e+02 4.32547996e+03 -4.11279868e+03 | -5.97519082e+02 4.32547996e+03 -4.11279868e+03 12 -4.91708829e+01 -4.74981040e+03 3.98354129e+03 | -4.91708829e+01 -4.74981040e+03 3.98354129e+03 13 7.30307026e+02 9.72391928e+02 4.33567774e+01 | 7.30307026e+02 9.72391928e+02 4.33567774e+01 14 -8.36170609e+01 -5.48061478e+02 8.59006072e+01 | -8.36170609e+01 -5.48061478e+02 8.59006072e+01 15 -5.97519082e+02 4.32547996e+03 -4.11279868e+03 | -5.97519082e+02 4.32547996e+03 -4.11279868e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 253.9825520643083 2^p V(r_1,...,r_N) = 253.98255206430855 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.92360318e+01 -1.64716052e+02 -1.07799787e+02 | 5.92360318e+01 -1.64716052e+02 -1.07799787e+02 1 -1.40603975e+02 1.86007124e+02 -1.93668605e+02 | -1.40603975e+02 1.86007124e+02 -1.93668605e+02 2 -4.64817555e+02 -5.60938309e+02 1.55616501e+02 | -4.64817555e+02 -5.60938309e+02 1.55616501e+02 3 5.46185499e+02 5.39647237e+02 1.45851890e+02 | 5.46185499e+02 5.39647237e+02 1.45851890e+02 4 5.92360318e+01 -1.64716052e+02 -1.07799787e+02 | 5.92360318e+01 -1.64716052e+02 -1.07799787e+02 5 -1.40603975e+02 1.86007124e+02 -1.93668605e+02 | -1.40603975e+02 1.86007124e+02 -1.93668605e+02 6 -4.64817555e+02 -5.60938309e+02 1.55616501e+02 | -4.64817555e+02 -5.60938309e+02 1.55616501e+02 7 5.46185499e+02 5.39647237e+02 1.45851890e+02 | 5.46185499e+02 5.39647237e+02 1.45851890e+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)) = 1397.3001927538462 2^p V(r_1,...,r_N) = 1397.300192753841 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.46028521e+02 -1.84495260e+02 -2.85135313e+02 | -1.46028521e+02 -1.84495260e+02 -2.85135313e+02 1 1.50262210e+02 6.77651950e+02 6.69448976e+02 | 1.50262210e+02 6.77651950e+02 6.69448976e+02 2 1.16224011e+03 -1.41991494e+03 -5.25303429e+02 | 1.16224011e+03 -1.41991494e+03 -5.25303429e+02 3 -1.16647380e+03 9.26758248e+02 1.40989766e+02 | -1.16647380e+03 9.26758248e+02 1.40989766e+02 4 -1.46028521e+02 -1.84495260e+02 -2.85135313e+02 | -1.46028521e+02 -1.84495260e+02 -2.85135313e+02 5 1.50262210e+02 6.77651950e+02 6.69448976e+02 | 1.50262210e+02 6.77651950e+02 6.69448976e+02 6 1.16224011e+03 -1.41991494e+03 -5.25303429e+02 | 1.16224011e+03 -1.41991494e+03 -5.25303429e+02 7 -1.16647380e+03 9.26758248e+02 1.40989766e+02 | -1.16647380e+03 9.26758248e+02 1.40989766e+02 8 -1.46028521e+02 -1.84495260e+02 -2.85135313e+02 | -1.46028521e+02 -1.84495260e+02 -2.85135313e+02 9 1.50262210e+02 6.77651950e+02 6.69448976e+02 | 1.50262210e+02 6.77651950e+02 6.69448976e+02 10 1.16224011e+03 -1.41991494e+03 -5.25303429e+02 | 1.16224011e+03 -1.41991494e+03 -5.25303429e+02 11 -1.16647380e+03 9.26758248e+02 1.40989766e+02 | -1.16647380e+03 9.26758248e+02 1.40989766e+02 12 -1.46028521e+02 -1.84495260e+02 -2.85135313e+02 | -1.46028521e+02 -1.84495260e+02 -2.85135313e+02 13 1.50262210e+02 6.77651950e+02 6.69448976e+02 | 1.50262210e+02 6.77651950e+02 6.69448976e+02 14 1.16224011e+03 -1.41991494e+03 -5.25303429e+02 | 1.16224011e+03 -1.41991494e+03 -5.25303429e+02 15 -1.16647380e+03 9.26758248e+02 1.40989766e+02 | -1.16647380e+03 9.26758248e+02 1.40989766e+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)) = 709.1681444855404 2^p V(r_1,...,r_N) = 709.1681444855407 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.15430765e+02 2.77669546e+02 -5.47864910e+02 | -9.15430765e+02 2.77669546e+02 -5.47864910e+02 1 5.61393661e+02 -2.99997002e+02 -2.63858490e+02 | 5.61393661e+02 -2.99997002e+02 -2.63858490e+02 2 1.21255380e+03 -7.79547039e+02 4.02060912e+02 | 1.21255380e+03 -7.79547039e+02 4.02060912e+02 3 -8.58516697e+02 8.01874495e+02 4.09662488e+02 | -8.58516697e+02 8.01874495e+02 4.09662488e+02 4 -9.15430765e+02 2.77669546e+02 -5.47864910e+02 | -9.15430765e+02 2.77669546e+02 -5.47864910e+02 5 5.61393661e+02 -2.99997002e+02 -2.63858490e+02 | 5.61393661e+02 -2.99997002e+02 -2.63858490e+02 6 1.21255380e+03 -7.79547039e+02 4.02060912e+02 | 1.21255380e+03 -7.79547039e+02 4.02060912e+02 7 -8.58516697e+02 8.01874495e+02 4.09662488e+02 | -8.58516697e+02 8.01874495e+02 4.09662488e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1835.9804668403906 2^p V(r_1,...,r_N) = 1835.9804668403901 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.95902482e+03 -3.17346864e+03 -6.68499246e+02 | -2.95902482e+03 -3.17346864e+03 -6.68499246e+02 1 2.93106160e+03 2.76263438e+03 4.03487000e+02 | 2.93106160e+03 2.76263438e+03 4.03487000e+02 2 8.03633180e+02 -1.09453992e+03 -9.11814301e+02 | 8.03633180e+02 -1.09453992e+03 -9.11814301e+02 3 -7.75669966e+02 1.50537417e+03 1.17682655e+03 | -7.75669966e+02 1.50537417e+03 1.17682655e+03 4 -2.95902482e+03 -3.17346864e+03 -6.68499246e+02 | -2.95902482e+03 -3.17346864e+03 -6.68499246e+02 5 2.93106160e+03 2.76263438e+03 4.03487000e+02 | 2.93106160e+03 2.76263438e+03 4.03487000e+02 6 8.03633180e+02 -1.09453992e+03 -9.11814301e+02 | 8.03633180e+02 -1.09453992e+03 -9.11814301e+02 7 -7.75669966e+02 1.50537417e+03 1.17682655e+03 | -7.75669966e+02 1.50537417e+03 1.17682655e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 74645.68705765293 2^p V(r_1,...,r_N) = 74645.68705765218 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.63699012e+03 2.05912185e+03 -3.79502707e+03 | -3.63699012e+03 2.05912185e+03 -3.79502707e+03 1 4.36842802e+03 -4.42061501e+03 -6.97745113e+03 | 4.36842802e+03 -4.42061501e+03 -6.97745113e+03 2 4.00719103e+04 4.07990655e+04 9.07084950e+03 | 4.00719103e+04 4.07990655e+04 9.07084950e+03 3 -4.08033482e+04 -3.84375724e+04 1.70162870e+03 | -4.08033482e+04 -3.84375724e+04 1.70162870e+03 4 -3.63699012e+03 2.05912185e+03 -3.79502707e+03 | -3.63699012e+03 2.05912185e+03 -3.79502707e+03 5 4.36842802e+03 -4.42061501e+03 -6.97745113e+03 | 4.36842802e+03 -4.42061501e+03 -6.97745113e+03 6 4.00719103e+04 4.07990655e+04 9.07084950e+03 | 4.00719103e+04 4.07990655e+04 9.07084950e+03 7 -4.08033482e+04 -3.84375724e+04 1.70162870e+03 | -4.08033482e+04 -3.84375724e+04 1.70162870e+03 8 -3.63699012e+03 2.05912185e+03 -3.79502707e+03 | -3.63699012e+03 2.05912185e+03 -3.79502707e+03 9 4.36842802e+03 -4.42061501e+03 -6.97745113e+03 | 4.36842802e+03 -4.42061501e+03 -6.97745113e+03 10 4.00719103e+04 4.07990655e+04 9.07084950e+03 | 4.00719103e+04 4.07990655e+04 9.07084950e+03 11 -4.08033482e+04 -3.84375724e+04 1.70162870e+03 | -4.08033482e+04 -3.84375724e+04 1.70162870e+03 12 -3.63699012e+03 2.05912185e+03 -3.79502707e+03 | -3.63699012e+03 2.05912185e+03 -3.79502707e+03 13 4.36842802e+03 -4.42061501e+03 -6.97745113e+03 | 4.36842802e+03 -4.42061501e+03 -6.97745113e+03 14 4.00719103e+04 4.07990655e+04 9.07084950e+03 | 4.00719103e+04 4.07990655e+04 9.07084950e+03 15 -4.08033482e+04 -3.84375724e+04 1.70162870e+03 | -4.08033482e+04 -3.84375724e+04 1.70162870e+03 16 -3.63699012e+03 2.05912185e+03 -3.79502707e+03 | -3.63699012e+03 2.05912185e+03 -3.79502707e+03 17 4.36842802e+03 -4.42061501e+03 -6.97745113e+03 | 4.36842802e+03 -4.42061501e+03 -6.97745113e+03 18 4.00719103e+04 4.07990655e+04 9.07084950e+03 | 4.00719103e+04 4.07990655e+04 9.07084950e+03 19 -4.08033482e+04 -3.84375724e+04 1.70162870e+03 | -4.08033482e+04 -3.84375724e+04 1.70162870e+03 20 -3.63699012e+03 2.05912185e+03 -3.79502707e+03 | -3.63699012e+03 2.05912185e+03 -3.79502707e+03 21 4.36842802e+03 -4.42061501e+03 -6.97745113e+03 | 4.36842802e+03 -4.42061501e+03 -6.97745113e+03 22 4.00719103e+04 4.07990655e+04 9.07084950e+03 | 4.00719103e+04 4.07990655e+04 9.07084950e+03 23 -4.08033482e+04 -3.84375724e+04 1.70162870e+03 | -4.08033482e+04 -3.84375724e+04 1.70162870e+03 24 -3.63699012e+03 2.05912185e+03 -3.79502707e+03 | -3.63699012e+03 2.05912185e+03 -3.79502707e+03 25 4.36842802e+03 -4.42061501e+03 -6.97745113e+03 | 4.36842802e+03 -4.42061501e+03 -6.97745113e+03 26 4.00719103e+04 4.07990655e+04 9.07084950e+03 | 4.00719103e+04 4.07990655e+04 9.07084950e+03 27 -4.08033482e+04 -3.84375724e+04 1.70162870e+03 | -4.08033482e+04 -3.84375724e+04 1.70162870e+03 28 -3.63699012e+03 2.05912185e+03 -3.79502707e+03 | -3.63699012e+03 2.05912185e+03 -3.79502707e+03 29 4.36842802e+03 -4.42061501e+03 -6.97745113e+03 | 4.36842802e+03 -4.42061501e+03 -6.97745113e+03 30 4.00719103e+04 4.07990655e+04 9.07084950e+03 | 4.00719103e+04 4.07990655e+04 9.07084950e+03 31 -4.08033482e+04 -3.84375724e+04 1.70162870e+03 | -4.08033482e+04 -3.84375724e+04 1.70162870e+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)) = 7756.851082620077 2^p V(r_1,...,r_N) = 7756.85108262009 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.35648655e+03 2.16822978e+03 -1.62991897e+03 | -1.35648655e+03 2.16822978e+03 -1.62991897e+03 1 1.22514469e+03 -2.16263778e+03 -1.85467812e+03 | 1.22514469e+03 -2.16263778e+03 -1.85467812e+03 2 -3.76675626e+03 4.40498942e+03 1.78543929e+03 | -3.76675626e+03 4.40498942e+03 1.78543929e+03 3 3.89809811e+03 -4.41058142e+03 1.69915780e+03 | 3.89809811e+03 -4.41058142e+03 1.69915780e+03 4 -1.35648655e+03 2.16822978e+03 -1.62991897e+03 | -1.35648655e+03 2.16822978e+03 -1.62991897e+03 5 1.22514469e+03 -2.16263778e+03 -1.85467812e+03 | 1.22514469e+03 -2.16263778e+03 -1.85467812e+03 6 -3.76675626e+03 4.40498942e+03 1.78543929e+03 | -3.76675626e+03 4.40498942e+03 1.78543929e+03 7 3.89809811e+03 -4.41058142e+03 1.69915780e+03 | 3.89809811e+03 -4.41058142e+03 1.69915780e+03 8 -1.35648655e+03 2.16822978e+03 -1.62991897e+03 | -1.35648655e+03 2.16822978e+03 -1.62991897e+03 9 1.22514469e+03 -2.16263778e+03 -1.85467812e+03 | 1.22514469e+03 -2.16263778e+03 -1.85467812e+03 10 -3.76675626e+03 4.40498942e+03 1.78543929e+03 | -3.76675626e+03 4.40498942e+03 1.78543929e+03 11 3.89809811e+03 -4.41058142e+03 1.69915780e+03 | 3.89809811e+03 -4.41058142e+03 1.69915780e+03 12 -1.35648655e+03 2.16822978e+03 -1.62991897e+03 | -1.35648655e+03 2.16822978e+03 -1.62991897e+03 13 1.22514469e+03 -2.16263778e+03 -1.85467812e+03 | 1.22514469e+03 -2.16263778e+03 -1.85467812e+03 14 -3.76675626e+03 4.40498942e+03 1.78543929e+03 | -3.76675626e+03 4.40498942e+03 1.78543929e+03 15 3.89809811e+03 -4.41058142e+03 1.69915780e+03 | 3.89809811e+03 -4.41058142e+03 1.69915780e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 6376.9472929349695 2^p V(r_1,...,r_N) = 6376.947292934965 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.60445269e+03 -2.47422325e+03 1.90198067e+03 | 2.60445269e+03 -2.47422325e+03 1.90198067e+03 1 -1.92292189e+03 2.59138733e+03 -5.56696811e+02 | -1.92292189e+03 2.59138733e+03 -5.56696811e+02 2 -1.69170514e+03 -1.84005966e+03 -1.46969784e+03 | -1.69170514e+03 -1.84005966e+03 -1.46969784e+03 3 1.01017433e+03 1.72289559e+03 1.24413979e+02 | 1.01017433e+03 1.72289559e+03 1.24413979e+02 4 2.60445269e+03 -2.47422325e+03 1.90198067e+03 | 2.60445269e+03 -2.47422325e+03 1.90198067e+03 5 -1.92292189e+03 2.59138733e+03 -5.56696811e+02 | -1.92292189e+03 2.59138733e+03 -5.56696811e+02 6 -1.69170514e+03 -1.84005966e+03 -1.46969784e+03 | -1.69170514e+03 -1.84005966e+03 -1.46969784e+03 7 1.01017433e+03 1.72289559e+03 1.24413979e+02 | 1.01017433e+03 1.72289559e+03 1.24413979e+02 8 2.60445269e+03 -2.47422325e+03 1.90198067e+03 | 2.60445269e+03 -2.47422325e+03 1.90198067e+03 9 -1.92292189e+03 2.59138733e+03 -5.56696811e+02 | -1.92292189e+03 2.59138733e+03 -5.56696811e+02 10 -1.69170514e+03 -1.84005966e+03 -1.46969784e+03 | -1.69170514e+03 -1.84005966e+03 -1.46969784e+03 11 1.01017433e+03 1.72289559e+03 1.24413979e+02 | 1.01017433e+03 1.72289559e+03 1.24413979e+02 12 2.60445269e+03 -2.47422325e+03 1.90198067e+03 | 2.60445269e+03 -2.47422325e+03 1.90198067e+03 13 -1.92292189e+03 2.59138733e+03 -5.56696811e+02 | -1.92292189e+03 2.59138733e+03 -5.56696811e+02 14 -1.69170514e+03 -1.84005966e+03 -1.46969784e+03 | -1.69170514e+03 -1.84005966e+03 -1.46969784e+03 15 1.01017433e+03 1.72289559e+03 1.24413979e+02 | 1.01017433e+03 1.72289559e+03 1.24413979e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 4780.787636170409 2^p V(r_1,...,r_N) = 4780.787636170413 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.63566412e+03 -2.90932098e+03 -4.95379593e+03 | -2.63566412e+03 -2.90932098e+03 -4.95379593e+03 1 2.76535045e+03 1.45202405e+03 -3.19030557e+03 | 2.76535045e+03 1.45202405e+03 -3.19030557e+03 2 5.35657260e+03 -3.58266636e+03 3.39297038e+03 | 5.35657260e+03 -3.58266636e+03 3.39297038e+03 3 -5.48625894e+03 5.03996329e+03 4.75113112e+03 | -5.48625894e+03 5.03996329e+03 4.75113112e+03 4 -2.63566412e+03 -2.90932098e+03 -4.95379593e+03 | -2.63566412e+03 -2.90932098e+03 -4.95379593e+03 5 2.76535045e+03 1.45202405e+03 -3.19030557e+03 | 2.76535045e+03 1.45202405e+03 -3.19030557e+03 6 5.35657260e+03 -3.58266636e+03 3.39297038e+03 | 5.35657260e+03 -3.58266636e+03 3.39297038e+03 7 -5.48625894e+03 5.03996329e+03 4.75113112e+03 | -5.48625894e+03 5.03996329e+03 4.75113112e+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)) = 20807.46013044113 2^p V(r_1,...,r_N) = 20807.460130441093 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.04500489e+04 1.53693802e+04 9.67091492e+03 | -1.04500489e+04 1.53693802e+04 9.67091492e+03 1 1.48899503e+04 -8.97523335e+03 7.22940713e+03 | 1.48899503e+04 -8.97523335e+03 7.22940713e+03 2 1.90168070e+03 1.90474319e+03 -1.73443068e+03 | 1.90168070e+03 1.90474319e+03 -1.73443068e+03 3 -6.34158213e+03 -8.29889003e+03 -1.51658914e+04 | -6.34158213e+03 -8.29889003e+03 -1.51658914e+04 4 -1.04500489e+04 1.53693802e+04 9.67091492e+03 | -1.04500489e+04 1.53693802e+04 9.67091492e+03 5 1.48899503e+04 -8.97523335e+03 7.22940713e+03 | 1.48899503e+04 -8.97523335e+03 7.22940713e+03 6 1.90168070e+03 1.90474319e+03 -1.73443068e+03 | 1.90168070e+03 1.90474319e+03 -1.73443068e+03 7 -6.34158213e+03 -8.29889003e+03 -1.51658914e+04 | -6.34158213e+03 -8.29889003e+03 -1.51658914e+04 8 -1.04500489e+04 1.53693802e+04 9.67091492e+03 | -1.04500489e+04 1.53693802e+04 9.67091492e+03 9 1.48899503e+04 -8.97523335e+03 7.22940713e+03 | 1.48899503e+04 -8.97523335e+03 7.22940713e+03 10 1.90168070e+03 1.90474319e+03 -1.73443068e+03 | 1.90168070e+03 1.90474319e+03 -1.73443068e+03 11 -6.34158213e+03 -8.29889003e+03 -1.51658914e+04 | -6.34158213e+03 -8.29889003e+03 -1.51658914e+04 12 -1.04500489e+04 1.53693802e+04 9.67091492e+03 | -1.04500489e+04 1.53693802e+04 9.67091492e+03 13 1.48899503e+04 -8.97523335e+03 7.22940713e+03 | 1.48899503e+04 -8.97523335e+03 7.22940713e+03 14 1.90168070e+03 1.90474319e+03 -1.73443068e+03 | 1.90168070e+03 1.90474319e+03 -1.73443068e+03 15 -6.34158213e+03 -8.29889003e+03 -1.51658914e+04 | -6.34158213e+03 -8.29889003e+03 -1.51658914e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2785.298432109568 2^p V(r_1,...,r_N) = 2785.2984321095682 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.04867919e+03 1.24129905e+03 -2.36449468e+03 | -2.04867919e+03 1.24129905e+03 -2.36449468e+03 1 1.00619321e+03 -2.17248836e+03 -2.70385659e+03 | 1.00619321e+03 -2.17248836e+03 -2.70385659e+03 2 3.04982723e+03 2.81781125e+03 3.79337977e+03 | 3.04982723e+03 2.81781125e+03 3.79337977e+03 3 -2.00734125e+03 -1.88662193e+03 1.27497150e+03 | -2.00734125e+03 -1.88662193e+03 1.27497150e+03 4 -2.04867919e+03 1.24129905e+03 -2.36449468e+03 | -2.04867919e+03 1.24129905e+03 -2.36449468e+03 5 1.00619321e+03 -2.17248836e+03 -2.70385659e+03 | 1.00619321e+03 -2.17248836e+03 -2.70385659e+03 6 3.04982723e+03 2.81781125e+03 3.79337977e+03 | 3.04982723e+03 2.81781125e+03 3.79337977e+03 7 -2.00734125e+03 -1.88662193e+03 1.27497150e+03 | -2.00734125e+03 -1.88662193e+03 1.27497150e+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)) = 7744.3297640364235 2^p V(r_1,...,r_N) = 7744.329764036429 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.26837458e+04 -2.18021561e+03 -1.10839040e+04 | -1.26837458e+04 -2.18021561e+03 -1.10839040e+04 1 6.47638034e+03 2.61848392e+03 2.75397154e+03 | 6.47638034e+03 2.61848392e+03 2.75397154e+03 2 1.09126783e+04 -2.77823884e+03 1.17393987e+04 | 1.09126783e+04 -2.77823884e+03 1.17393987e+04 3 -4.70531292e+03 2.33997054e+03 -3.40946623e+03 | -4.70531292e+03 2.33997054e+03 -3.40946623e+03 4 -1.26837458e+04 -2.18021561e+03 -1.10839040e+04 | -1.26837458e+04 -2.18021561e+03 -1.10839040e+04 5 6.47638034e+03 2.61848392e+03 2.75397154e+03 | 6.47638034e+03 2.61848392e+03 2.75397154e+03 6 1.09126783e+04 -2.77823884e+03 1.17393987e+04 | 1.09126783e+04 -2.77823884e+03 1.17393987e+04 7 -4.70531292e+03 2.33997054e+03 -3.40946623e+03 | -4.70531292e+03 2.33997054e+03 -3.40946623e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 474.02821587589676 2^p V(r_1,...,r_N) = 474.0282158758581 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.95309918e+01 -3.89878661e+01 -9.16700367e+01 | -7.95309918e+01 -3.89878661e+01 -9.16700367e+01 1 -3.41662082e+01 3.46889388e+01 3.31925315e+01 | -3.41662082e+01 3.46889388e+01 3.31925315e+01 2 1.40194230e+02 -7.15156059e+01 7.76488776e+01 | 1.40194230e+02 -7.15156059e+01 7.76488776e+01 3 -2.64970302e+01 7.58145332e+01 -1.91713723e+01 | -2.64970302e+01 7.58145332e+01 -1.91713723e+01 4 -7.95309918e+01 -3.89878661e+01 -9.16700367e+01 | -7.95309918e+01 -3.89878661e+01 -9.16700367e+01 5 -3.41662082e+01 3.46889388e+01 3.31925315e+01 | -3.41662082e+01 3.46889388e+01 3.31925315e+01 6 1.40194230e+02 -7.15156059e+01 7.76488776e+01 | 1.40194230e+02 -7.15156059e+01 7.76488776e+01 7 -2.64970302e+01 7.58145332e+01 -1.91713723e+01 | -2.64970302e+01 7.58145332e+01 -1.91713723e+01 8 -7.95309918e+01 -3.89878661e+01 -9.16700367e+01 | -7.95309918e+01 -3.89878661e+01 -9.16700367e+01 9 -3.41662082e+01 3.46889388e+01 3.31925315e+01 | -3.41662082e+01 3.46889388e+01 3.31925315e+01 10 1.40194230e+02 -7.15156059e+01 7.76488776e+01 | 1.40194230e+02 -7.15156059e+01 7.76488776e+01 11 -2.64970302e+01 7.58145332e+01 -1.91713723e+01 | -2.64970302e+01 7.58145332e+01 -1.91713723e+01 12 -7.95309918e+01 -3.89878661e+01 -9.16700367e+01 | -7.95309918e+01 -3.89878661e+01 -9.16700367e+01 13 -3.41662082e+01 3.46889388e+01 3.31925315e+01 | -3.41662082e+01 3.46889388e+01 3.31925315e+01 14 1.40194230e+02 -7.15156059e+01 7.76488776e+01 | 1.40194230e+02 -7.15156059e+01 7.76488776e+01 15 -2.64970302e+01 7.58145332e+01 -1.91713723e+01 | -2.64970302e+01 7.58145332e+01 -1.91713723e+01 16 -7.95309918e+01 -3.89878661e+01 -9.16700367e+01 | -7.95309918e+01 -3.89878661e+01 -9.16700367e+01 17 -3.41662082e+01 3.46889388e+01 3.31925315e+01 | -3.41662082e+01 3.46889388e+01 3.31925315e+01 18 1.40194230e+02 -7.15156059e+01 7.76488776e+01 | 1.40194230e+02 -7.15156059e+01 7.76488776e+01 19 -2.64970302e+01 7.58145332e+01 -1.91713723e+01 | -2.64970302e+01 7.58145332e+01 -1.91713723e+01 20 -7.95309918e+01 -3.89878661e+01 -9.16700367e+01 | -7.95309918e+01 -3.89878661e+01 -9.16700367e+01 21 -3.41662082e+01 3.46889388e+01 3.31925315e+01 | -3.41662082e+01 3.46889388e+01 3.31925315e+01 22 1.40194230e+02 -7.15156059e+01 7.76488776e+01 | 1.40194230e+02 -7.15156059e+01 7.76488776e+01 23 -2.64970302e+01 7.58145332e+01 -1.91713723e+01 | -2.64970302e+01 7.58145332e+01 -1.91713723e+01 24 -7.95309918e+01 -3.89878661e+01 -9.16700367e+01 | -7.95309918e+01 -3.89878661e+01 -9.16700367e+01 25 -3.41662082e+01 3.46889388e+01 3.31925315e+01 | -3.41662082e+01 3.46889388e+01 3.31925315e+01 26 1.40194230e+02 -7.15156059e+01 7.76488776e+01 | 1.40194230e+02 -7.15156059e+01 7.76488776e+01 27 -2.64970302e+01 7.58145332e+01 -1.91713723e+01 | -2.64970302e+01 7.58145332e+01 -1.91713723e+01 28 -7.95309918e+01 -3.89878661e+01 -9.16700367e+01 | -7.95309918e+01 -3.89878661e+01 -9.16700367e+01 29 -3.41662082e+01 3.46889388e+01 3.31925315e+01 | -3.41662082e+01 3.46889388e+01 3.31925315e+01 30 1.40194230e+02 -7.15156059e+01 7.76488776e+01 | 1.40194230e+02 -7.15156059e+01 7.76488776e+01 31 -2.64970302e+01 7.58145332e+01 -1.91713723e+01 | -2.64970302e+01 7.58145332e+01 -1.91713723e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 101.45092223884647 2^p V(r_1,...,r_N) = 101.45092223884618 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.33215736e+01 -4.43634527e+01 -2.09220140e+01 | 4.33215736e+01 -4.43634527e+01 -2.09220140e+01 1 -3.33571516e+01 5.00230446e+01 -1.64404868e+01 | -3.33571516e+01 5.00230446e+01 -1.64404868e+01 2 1.63248801e+01 -3.75254324e+01 1.99652890e+01 | 1.63248801e+01 -3.75254324e+01 1.99652890e+01 3 -2.62893020e+01 3.18658406e+01 1.73972118e+01 | -2.62893020e+01 3.18658406e+01 1.73972118e+01 4 4.33215736e+01 -4.43634527e+01 -2.09220140e+01 | 4.33215736e+01 -4.43634527e+01 -2.09220140e+01 5 -3.33571516e+01 5.00230446e+01 -1.64404868e+01 | -3.33571516e+01 5.00230446e+01 -1.64404868e+01 6 1.63248801e+01 -3.75254324e+01 1.99652890e+01 | 1.63248801e+01 -3.75254324e+01 1.99652890e+01 7 -2.62893020e+01 3.18658406e+01 1.73972118e+01 | -2.62893020e+01 3.18658406e+01 1.73972118e+01 8 4.33215736e+01 -4.43634527e+01 -2.09220140e+01 | 4.33215736e+01 -4.43634527e+01 -2.09220140e+01 9 -3.33571516e+01 5.00230446e+01 -1.64404868e+01 | -3.33571516e+01 5.00230446e+01 -1.64404868e+01 10 1.63248801e+01 -3.75254324e+01 1.99652890e+01 | 1.63248801e+01 -3.75254324e+01 1.99652890e+01 11 -2.62893020e+01 3.18658406e+01 1.73972118e+01 | -2.62893020e+01 3.18658406e+01 1.73972118e+01 12 4.33215736e+01 -4.43634527e+01 -2.09220140e+01 | 4.33215736e+01 -4.43634527e+01 -2.09220140e+01 13 -3.33571516e+01 5.00230446e+01 -1.64404868e+01 | -3.33571516e+01 5.00230446e+01 -1.64404868e+01 14 1.63248801e+01 -3.75254324e+01 1.99652890e+01 | 1.63248801e+01 -3.75254324e+01 1.99652890e+01 15 -2.62893020e+01 3.18658406e+01 1.73972118e+01 | -2.62893020e+01 3.18658406e+01 1.73972118e+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)) = 593.4551764247085 2^p V(r_1,...,r_N) = 593.4551764247083 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.64066688e+01 -1.95364481e+02 -2.36611822e+02 | 9.64066688e+01 -1.95364481e+02 -2.36611822e+02 1 -4.52058520e+02 1.66893404e+02 -3.76630382e+02 | -4.52058520e+02 1.66893404e+02 -3.76630382e+02 2 -1.54054089e+02 -1.25978205e+02 9.28609028e+01 | -1.54054089e+02 -1.25978205e+02 9.28609028e+01 3 5.09705940e+02 1.54449281e+02 5.20381301e+02 | 5.09705940e+02 1.54449281e+02 5.20381301e+02 4 9.64066688e+01 -1.95364481e+02 -2.36611822e+02 | 9.64066688e+01 -1.95364481e+02 -2.36611822e+02 5 -4.52058520e+02 1.66893404e+02 -3.76630382e+02 | -4.52058520e+02 1.66893404e+02 -3.76630382e+02 6 -1.54054089e+02 -1.25978205e+02 9.28609028e+01 | -1.54054089e+02 -1.25978205e+02 9.28609028e+01 7 5.09705940e+02 1.54449281e+02 5.20381301e+02 | 5.09705940e+02 1.54449281e+02 5.20381301e+02 8 9.64066688e+01 -1.95364481e+02 -2.36611822e+02 | 9.64066688e+01 -1.95364481e+02 -2.36611822e+02 9 -4.52058520e+02 1.66893404e+02 -3.76630382e+02 | -4.52058520e+02 1.66893404e+02 -3.76630382e+02 10 -1.54054089e+02 -1.25978205e+02 9.28609028e+01 | -1.54054089e+02 -1.25978205e+02 9.28609028e+01 11 5.09705940e+02 1.54449281e+02 5.20381301e+02 | 5.09705940e+02 1.54449281e+02 5.20381301e+02 12 9.64066688e+01 -1.95364481e+02 -2.36611822e+02 | 9.64066688e+01 -1.95364481e+02 -2.36611822e+02 13 -4.52058520e+02 1.66893404e+02 -3.76630382e+02 | -4.52058520e+02 1.66893404e+02 -3.76630382e+02 14 -1.54054089e+02 -1.25978205e+02 9.28609028e+01 | -1.54054089e+02 -1.25978205e+02 9.28609028e+01 15 5.09705940e+02 1.54449281e+02 5.20381301e+02 | 5.09705940e+02 1.54449281e+02 5.20381301e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 93.49262469748804 2^p V(r_1,...,r_N) = 93.49262469748794 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.67628333e+02 -1.26229747e+01 -1.55605589e+02 | 1.67628333e+02 -1.26229747e+01 -1.55605589e+02 1 -1.51429680e+01 3.85168299e+01 -3.04356127e+01 | -1.51429680e+01 3.85168299e+01 -3.04356127e+01 2 -1.80440818e+02 -5.92032477e+01 1.59306225e+02 | -1.80440818e+02 -5.92032477e+01 1.59306225e+02 3 2.79554532e+01 3.33093925e+01 2.67349770e+01 | 2.79554532e+01 3.33093925e+01 2.67349770e+01 4 1.67628333e+02 -1.26229747e+01 -1.55605589e+02 | 1.67628333e+02 -1.26229747e+01 -1.55605589e+02 5 -1.51429680e+01 3.85168299e+01 -3.04356127e+01 | -1.51429680e+01 3.85168299e+01 -3.04356127e+01 6 -1.80440818e+02 -5.92032477e+01 1.59306225e+02 | -1.80440818e+02 -5.92032477e+01 1.59306225e+02 7 2.79554532e+01 3.33093925e+01 2.67349770e+01 | 2.79554532e+01 3.33093925e+01 2.67349770e+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)) = 141.7855783488408 2^p V(r_1,...,r_N) = 141.78557834884117 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.53689835e+01 -3.78294432e+00 -2.75094009e+01 | -4.53689835e+01 -3.78294432e+00 -2.75094009e+01 1 2.80911294e+01 1.45819246e+00 -1.06360670e+01 | 2.80911294e+01 1.45819246e+00 -1.06360670e+01 2 9.19821495e+01 3.76593724e+01 2.47297590e+01 | 9.19821495e+01 3.76593724e+01 2.47297590e+01 3 -7.47042954e+01 -3.53346205e+01 1.34157089e+01 | -7.47042954e+01 -3.53346205e+01 1.34157089e+01 4 -4.53689835e+01 -3.78294432e+00 -2.75094009e+01 | -4.53689835e+01 -3.78294432e+00 -2.75094009e+01 5 2.80911294e+01 1.45819246e+00 -1.06360670e+01 | 2.80911294e+01 1.45819246e+00 -1.06360670e+01 6 9.19821495e+01 3.76593724e+01 2.47297590e+01 | 9.19821495e+01 3.76593724e+01 2.47297590e+01 7 -7.47042954e+01 -3.53346205e+01 1.34157089e+01 | -7.47042954e+01 -3.53346205e+01 1.34157089e+01 8 -4.53689835e+01 -3.78294432e+00 -2.75094009e+01 | -4.53689835e+01 -3.78294432e+00 -2.75094009e+01 9 2.80911294e+01 1.45819246e+00 -1.06360670e+01 | 2.80911294e+01 1.45819246e+00 -1.06360670e+01 10 9.19821495e+01 3.76593724e+01 2.47297590e+01 | 9.19821495e+01 3.76593724e+01 2.47297590e+01 11 -7.47042954e+01 -3.53346205e+01 1.34157089e+01 | -7.47042954e+01 -3.53346205e+01 1.34157089e+01 12 -4.53689835e+01 -3.78294432e+00 -2.75094009e+01 | -4.53689835e+01 -3.78294432e+00 -2.75094009e+01 13 2.80911294e+01 1.45819246e+00 -1.06360670e+01 | 2.80911294e+01 1.45819246e+00 -1.06360670e+01 14 9.19821495e+01 3.76593724e+01 2.47297590e+01 | 9.19821495e+01 3.76593724e+01 2.47297590e+01 15 -7.47042954e+01 -3.53346205e+01 1.34157089e+01 | -7.47042954e+01 -3.53346205e+01 1.34157089e+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)) = 372.78592644084506 2^p V(r_1,...,r_N) = 372.78592644084483 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.00154998e+02 -1.07889405e+02 -7.01964295e+02 | -6.00154998e+02 -1.07889405e+02 -7.01964295e+02 1 1.38739036e+02 3.97833502e+01 -1.37617159e+02 | 1.38739036e+02 3.97833502e+01 -1.37617159e+02 2 6.79658881e+02 -1.09971609e+02 6.87537682e+02 | 6.79658881e+02 -1.09971609e+02 6.87537682e+02 3 -2.18242918e+02 1.78077664e+02 1.52043771e+02 | -2.18242918e+02 1.78077664e+02 1.52043771e+02 4 -6.00154998e+02 -1.07889405e+02 -7.01964295e+02 | -6.00154998e+02 -1.07889405e+02 -7.01964295e+02 5 1.38739036e+02 3.97833502e+01 -1.37617159e+02 | 1.38739036e+02 3.97833502e+01 -1.37617159e+02 6 6.79658881e+02 -1.09971609e+02 6.87537682e+02 | 6.79658881e+02 -1.09971609e+02 6.87537682e+02 7 -2.18242918e+02 1.78077664e+02 1.52043771e+02 | -2.18242918e+02 1.78077664e+02 1.52043771e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 102.20406324271923 2^p V(r_1,...,r_N) = 102.20406324271919 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.56529266e+01 -1.63833181e+02 1.58487794e+02 | -4.56529266e+01 -1.63833181e+02 1.58487794e+02 1 2.23229220e+01 3.06221457e+01 -1.12151450e+01 | 2.23229220e+01 3.06221457e+01 -1.12151450e+01 2 5.48250868e+01 -6.88216721e+01 6.11373649e-01 | 5.48250868e+01 -6.88216721e+01 6.11373649e-01 3 -3.14950822e+01 2.02032707e+02 -1.47884023e+02 | -3.14950822e+01 2.02032707e+02 -1.47884023e+02 4 -4.56529266e+01 -1.63833181e+02 1.58487794e+02 | -4.56529266e+01 -1.63833181e+02 1.58487794e+02 5 2.23229220e+01 3.06221457e+01 -1.12151450e+01 | 2.23229220e+01 3.06221457e+01 -1.12151450e+01 6 5.48250868e+01 -6.88216721e+01 6.11373649e-01 | 5.48250868e+01 -6.88216721e+01 6.11373649e-01 7 -3.14950822e+01 2.02032707e+02 -1.47884023e+02 | -3.14950822e+01 2.02032707e+02 -1.47884023e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 37471.87390549358 2^p V(r_1,...,r_N) = 37471.87390549359 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.15675525e+03 1.18606571e+04 1.04533342e+04 | -2.15675525e+03 1.18606571e+04 1.04533342e+04 1 5.34743428e+03 -4.64293793e+03 5.64544892e+03 | 5.34743428e+03 -4.64293793e+03 5.64544892e+03 2 3.94772473e+02 3.45345916e+03 -3.02219099e+03 | 3.94772473e+02 3.45345916e+03 -3.02219099e+03 3 -3.58545151e+03 -1.06711783e+04 -1.30765921e+04 | -3.58545151e+03 -1.06711783e+04 -1.30765921e+04 4 -2.15675525e+03 1.18606571e+04 1.04533342e+04 | -2.15675525e+03 1.18606571e+04 1.04533342e+04 5 5.34743428e+03 -4.64293793e+03 5.64544892e+03 | 5.34743428e+03 -4.64293793e+03 5.64544892e+03 6 3.94772473e+02 3.45345916e+03 -3.02219099e+03 | 3.94772473e+02 3.45345916e+03 -3.02219099e+03 7 -3.58545151e+03 -1.06711783e+04 -1.30765921e+04 | -3.58545151e+03 -1.06711783e+04 -1.30765921e+04 8 -2.15675525e+03 1.18606571e+04 1.04533342e+04 | -2.15675525e+03 1.18606571e+04 1.04533342e+04 9 5.34743428e+03 -4.64293793e+03 5.64544892e+03 | 5.34743428e+03 -4.64293793e+03 5.64544892e+03 10 3.94772473e+02 3.45345916e+03 -3.02219099e+03 | 3.94772473e+02 3.45345916e+03 -3.02219099e+03 11 -3.58545151e+03 -1.06711783e+04 -1.30765921e+04 | -3.58545151e+03 -1.06711783e+04 -1.30765921e+04 12 -2.15675525e+03 1.18606571e+04 1.04533342e+04 | -2.15675525e+03 1.18606571e+04 1.04533342e+04 13 5.34743428e+03 -4.64293793e+03 5.64544892e+03 | 5.34743428e+03 -4.64293793e+03 5.64544892e+03 14 3.94772473e+02 3.45345916e+03 -3.02219099e+03 | 3.94772473e+02 3.45345916e+03 -3.02219099e+03 15 -3.58545151e+03 -1.06711783e+04 -1.30765921e+04 | -3.58545151e+03 -1.06711783e+04 -1.30765921e+04 16 -2.15675525e+03 1.18606571e+04 1.04533342e+04 | -2.15675525e+03 1.18606571e+04 1.04533342e+04 17 5.34743428e+03 -4.64293793e+03 5.64544892e+03 | 5.34743428e+03 -4.64293793e+03 5.64544892e+03 18 3.94772473e+02 3.45345916e+03 -3.02219099e+03 | 3.94772473e+02 3.45345916e+03 -3.02219099e+03 19 -3.58545151e+03 -1.06711783e+04 -1.30765921e+04 | -3.58545151e+03 -1.06711783e+04 -1.30765921e+04 20 -2.15675525e+03 1.18606571e+04 1.04533342e+04 | -2.15675525e+03 1.18606571e+04 1.04533342e+04 21 5.34743428e+03 -4.64293793e+03 5.64544892e+03 | 5.34743428e+03 -4.64293793e+03 5.64544892e+03 22 3.94772473e+02 3.45345916e+03 -3.02219099e+03 | 3.94772473e+02 3.45345916e+03 -3.02219099e+03 23 -3.58545151e+03 -1.06711783e+04 -1.30765921e+04 | -3.58545151e+03 -1.06711783e+04 -1.30765921e+04 24 -2.15675525e+03 1.18606571e+04 1.04533342e+04 | -2.15675525e+03 1.18606571e+04 1.04533342e+04 25 5.34743428e+03 -4.64293793e+03 5.64544892e+03 | 5.34743428e+03 -4.64293793e+03 5.64544892e+03 26 3.94772473e+02 3.45345916e+03 -3.02219099e+03 | 3.94772473e+02 3.45345916e+03 -3.02219099e+03 27 -3.58545151e+03 -1.06711783e+04 -1.30765921e+04 | -3.58545151e+03 -1.06711783e+04 -1.30765921e+04 28 -2.15675525e+03 1.18606571e+04 1.04533342e+04 | -2.15675525e+03 1.18606571e+04 1.04533342e+04 29 5.34743428e+03 -4.64293793e+03 5.64544892e+03 | 5.34743428e+03 -4.64293793e+03 5.64544892e+03 30 3.94772473e+02 3.45345916e+03 -3.02219099e+03 | 3.94772473e+02 3.45345916e+03 -3.02219099e+03 31 -3.58545151e+03 -1.06711783e+04 -1.30765921e+04 | -3.58545151e+03 -1.06711783e+04 -1.30765921e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 26203.838523250062 2^p V(r_1,...,r_N) = 26203.838523250062 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.08785709e+04 -2.47578419e+03 -1.20673289e+04 | -1.08785709e+04 -2.47578419e+03 -1.20673289e+04 1 5.06527931e+03 -1.14469012e+03 -6.03244653e+03 | 5.06527931e+03 -1.14469012e+03 -6.03244653e+03 2 2.02394475e+04 -1.03342310e+04 1.02406387e+04 | 2.02394475e+04 -1.03342310e+04 1.02406387e+04 3 -1.44261559e+04 1.39547053e+04 7.85913670e+03 | -1.44261559e+04 1.39547053e+04 7.85913670e+03 4 -1.08785709e+04 -2.47578419e+03 -1.20673289e+04 | -1.08785709e+04 -2.47578419e+03 -1.20673289e+04 5 5.06527931e+03 -1.14469012e+03 -6.03244653e+03 | 5.06527931e+03 -1.14469012e+03 -6.03244653e+03 6 2.02394475e+04 -1.03342310e+04 1.02406387e+04 | 2.02394475e+04 -1.03342310e+04 1.02406387e+04 7 -1.44261559e+04 1.39547053e+04 7.85913670e+03 | -1.44261559e+04 1.39547053e+04 7.85913670e+03 8 -1.08785709e+04 -2.47578419e+03 -1.20673289e+04 | -1.08785709e+04 -2.47578419e+03 -1.20673289e+04 9 5.06527931e+03 -1.14469012e+03 -6.03244653e+03 | 5.06527931e+03 -1.14469012e+03 -6.03244653e+03 10 2.02394475e+04 -1.03342310e+04 1.02406387e+04 | 2.02394475e+04 -1.03342310e+04 1.02406387e+04 11 -1.44261559e+04 1.39547053e+04 7.85913670e+03 | -1.44261559e+04 1.39547053e+04 7.85913670e+03 12 -1.08785709e+04 -2.47578419e+03 -1.20673289e+04 | -1.08785709e+04 -2.47578419e+03 -1.20673289e+04 13 5.06527931e+03 -1.14469012e+03 -6.03244653e+03 | 5.06527931e+03 -1.14469012e+03 -6.03244653e+03 14 2.02394475e+04 -1.03342310e+04 1.02406387e+04 | 2.02394475e+04 -1.03342310e+04 1.02406387e+04 15 -1.44261559e+04 1.39547053e+04 7.85913670e+03 | -1.44261559e+04 1.39547053e+04 7.85913670e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 56455.225428411875 2^p V(r_1,...,r_N) = 56455.22542841137 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.73350762e+04 -4.09952739e+04 -2.40886321e+04 | -5.73350762e+04 -4.09952739e+04 -2.40886321e+04 1 3.37613737e+04 4.76435573e+04 -1.68841288e+04 | 3.37613737e+04 4.76435573e+04 -1.68841288e+04 2 2.68375434e+04 -1.12548311e+04 3.66952949e+04 | 2.68375434e+04 -1.12548311e+04 3.66952949e+04 3 -3.26384094e+03 4.60654777e+03 4.27746597e+03 | -3.26384094e+03 4.60654777e+03 4.27746597e+03 4 -5.73350762e+04 -4.09952739e+04 -2.40886321e+04 | -5.73350762e+04 -4.09952739e+04 -2.40886321e+04 5 3.37613737e+04 4.76435573e+04 -1.68841288e+04 | 3.37613737e+04 4.76435573e+04 -1.68841288e+04 6 2.68375434e+04 -1.12548311e+04 3.66952949e+04 | 2.68375434e+04 -1.12548311e+04 3.66952949e+04 7 -3.26384094e+03 4.60654777e+03 4.27746597e+03 | -3.26384094e+03 4.60654777e+03 4.27746597e+03 8 -5.73350762e+04 -4.09952739e+04 -2.40886321e+04 | -5.73350762e+04 -4.09952739e+04 -2.40886321e+04 9 3.37613737e+04 4.76435573e+04 -1.68841288e+04 | 3.37613737e+04 4.76435573e+04 -1.68841288e+04 10 2.68375434e+04 -1.12548311e+04 3.66952949e+04 | 2.68375434e+04 -1.12548311e+04 3.66952949e+04 11 -3.26384094e+03 4.60654777e+03 4.27746597e+03 | -3.26384094e+03 4.60654777e+03 4.27746597e+03 12 -5.73350762e+04 -4.09952739e+04 -2.40886321e+04 | -5.73350762e+04 -4.09952739e+04 -2.40886321e+04 13 3.37613737e+04 4.76435573e+04 -1.68841288e+04 | 3.37613737e+04 4.76435573e+04 -1.68841288e+04 14 2.68375434e+04 -1.12548311e+04 3.66952949e+04 | 2.68375434e+04 -1.12548311e+04 3.66952949e+04 15 -3.26384094e+03 4.60654777e+03 4.27746597e+03 | -3.26384094e+03 4.60654777e+03 4.27746597e+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)) = 1370.5965717182578 2^p V(r_1,...,r_N) = 1370.596571718258 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.68894818e+02 -1.31243335e+03 -5.12954014e+02 | -4.68894818e+02 -1.31243335e+03 -5.12954014e+02 1 5.36522378e+02 1.78764497e+03 -1.02982582e+03 | 5.36522378e+02 1.78764497e+03 -1.02982582e+03 2 4.50626098e+02 -1.28277742e+03 1.09673049e+03 | 4.50626098e+02 -1.28277742e+03 1.09673049e+03 3 -5.18253658e+02 8.07565807e+02 4.46049346e+02 | -5.18253658e+02 8.07565807e+02 4.46049346e+02 4 -4.68894818e+02 -1.31243335e+03 -5.12954014e+02 | -4.68894818e+02 -1.31243335e+03 -5.12954014e+02 5 5.36522378e+02 1.78764497e+03 -1.02982582e+03 | 5.36522378e+02 1.78764497e+03 -1.02982582e+03 6 4.50626098e+02 -1.28277742e+03 1.09673049e+03 | 4.50626098e+02 -1.28277742e+03 1.09673049e+03 7 -5.18253658e+02 8.07565807e+02 4.46049346e+02 | -5.18253658e+02 8.07565807e+02 4.46049346e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 95571.22057614807 2^p V(r_1,...,r_N) = 95571.22057614855 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.72854753e+04 -5.34491344e+04 -5.65661233e+04 | -2.72854753e+04 -5.34491344e+04 -5.65661233e+04 1 4.56186379e+04 2.48201521e+04 -5.30743395e+04 | 4.56186379e+04 2.48201521e+04 -5.30743395e+04 2 3.03576175e+04 -2.61306982e+04 8.01677700e+03 | 3.03576175e+04 -2.61306982e+04 8.01677700e+03 3 -4.86907802e+04 5.47596805e+04 1.01623686e+05 | -4.86907802e+04 5.47596805e+04 1.01623686e+05 4 -2.72854753e+04 -5.34491344e+04 -5.65661233e+04 | -2.72854753e+04 -5.34491344e+04 -5.65661233e+04 5 4.56186379e+04 2.48201521e+04 -5.30743395e+04 | 4.56186379e+04 2.48201521e+04 -5.30743395e+04 6 3.03576175e+04 -2.61306982e+04 8.01677700e+03 | 3.03576175e+04 -2.61306982e+04 8.01677700e+03 7 -4.86907802e+04 5.47596805e+04 1.01623686e+05 | -4.86907802e+04 5.47596805e+04 1.01623686e+05 8 -2.72854753e+04 -5.34491344e+04 -5.65661233e+04 | -2.72854753e+04 -5.34491344e+04 -5.65661233e+04 9 4.56186379e+04 2.48201521e+04 -5.30743395e+04 | 4.56186379e+04 2.48201521e+04 -5.30743395e+04 10 3.03576175e+04 -2.61306982e+04 8.01677700e+03 | 3.03576175e+04 -2.61306982e+04 8.01677700e+03 11 -4.86907802e+04 5.47596805e+04 1.01623686e+05 | -4.86907802e+04 5.47596805e+04 1.01623686e+05 12 -2.72854753e+04 -5.34491344e+04 -5.65661233e+04 | -2.72854753e+04 -5.34491344e+04 -5.65661233e+04 13 4.56186379e+04 2.48201521e+04 -5.30743395e+04 | 4.56186379e+04 2.48201521e+04 -5.30743395e+04 14 3.03576175e+04 -2.61306982e+04 8.01677700e+03 | 3.03576175e+04 -2.61306982e+04 8.01677700e+03 15 -4.86907802e+04 5.47596805e+04 1.01623686e+05 | -4.86907802e+04 5.47596805e+04 1.01623686e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 4737.611509416902 2^p V(r_1,...,r_N) = 4737.611509416902 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.23547399e+03 -1.52230625e+03 -3.52986382e+03 | -2.23547399e+03 -1.52230625e+03 -3.52986382e+03 1 1.84906732e+03 -8.05450308e+02 -2.06452164e+03 | 1.84906732e+03 -8.05450308e+02 -2.06452164e+03 2 6.06124018e+03 -4.29707074e+03 2.13391483e+03 | 6.06124018e+03 -4.29707074e+03 2.13391483e+03 3 -5.67483351e+03 6.62482731e+03 3.46047062e+03 | -5.67483351e+03 6.62482731e+03 3.46047062e+03 4 -2.23547399e+03 -1.52230625e+03 -3.52986382e+03 | -2.23547399e+03 -1.52230625e+03 -3.52986382e+03 5 1.84906732e+03 -8.05450308e+02 -2.06452164e+03 | 1.84906732e+03 -8.05450308e+02 -2.06452164e+03 6 6.06124018e+03 -4.29707074e+03 2.13391483e+03 | 6.06124018e+03 -4.29707074e+03 2.13391483e+03 7 -5.67483351e+03 6.62482731e+03 3.46047062e+03 | -5.67483351e+03 6.62482731e+03 3.46047062e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 6788.217668533585 2^p V(r_1,...,r_N) = 6788.217668533579 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.28679115e+04 -2.69196877e+03 -7.11341973e+03 | -1.28679115e+04 -2.69196877e+03 -7.11341973e+03 1 6.36153579e+03 4.21878016e+03 1.33758544e+03 | 6.36153579e+03 4.21878016e+03 1.33758544e+03 2 9.87983260e+03 -2.84056384e+03 8.42483749e+03 | 9.87983260e+03 -2.84056384e+03 8.42483749e+03 3 -3.37345687e+03 1.31375245e+03 -2.64900319e+03 | -3.37345687e+03 1.31375245e+03 -2.64900319e+03 4 -1.28679115e+04 -2.69196877e+03 -7.11341973e+03 | -1.28679115e+04 -2.69196877e+03 -7.11341973e+03 5 6.36153579e+03 4.21878016e+03 1.33758544e+03 | 6.36153579e+03 4.21878016e+03 1.33758544e+03 6 9.87983260e+03 -2.84056384e+03 8.42483749e+03 | 9.87983260e+03 -2.84056384e+03 8.42483749e+03 7 -3.37345687e+03 1.31375245e+03 -2.64900319e+03 | -3.37345687e+03 1.31375245e+03 -2.64900319e+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)) = -379.9811261337764 2^p V(r_1,...,r_N) = -379.9811261337838 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.65512490e+02 -5.41147062e+01 1.10408218e+02 | -1.65512490e+02 -5.41147062e+01 1.10408218e+02 1 1.05722949e+02 2.26071879e+02 2.03285608e+02 | 1.05722949e+02 2.26071879e+02 2.03285608e+02 2 2.31894969e+02 -3.15981750e+02 -2.68336389e+02 | 2.31894969e+02 -3.15981750e+02 -2.68336389e+02 3 -1.72105429e+02 1.44024577e+02 -4.53574364e+01 | -1.72105429e+02 1.44024577e+02 -4.53574364e+01 4 -1.65512490e+02 -5.41147062e+01 1.10408218e+02 | -1.65512490e+02 -5.41147062e+01 1.10408218e+02 5 1.05722949e+02 2.26071879e+02 2.03285608e+02 | 1.05722949e+02 2.26071879e+02 2.03285608e+02 6 2.31894969e+02 -3.15981750e+02 -2.68336389e+02 | 2.31894969e+02 -3.15981750e+02 -2.68336389e+02 7 -1.72105429e+02 1.44024577e+02 -4.53574364e+01 | -1.72105429e+02 1.44024577e+02 -4.53574364e+01 8 -1.65512490e+02 -5.41147062e+01 1.10408218e+02 | -1.65512490e+02 -5.41147062e+01 1.10408218e+02 9 1.05722949e+02 2.26071879e+02 2.03285608e+02 | 1.05722949e+02 2.26071879e+02 2.03285608e+02 10 2.31894969e+02 -3.15981750e+02 -2.68336389e+02 | 2.31894969e+02 -3.15981750e+02 -2.68336389e+02 11 -1.72105429e+02 1.44024577e+02 -4.53574364e+01 | -1.72105429e+02 1.44024577e+02 -4.53574364e+01 12 -1.65512490e+02 -5.41147062e+01 1.10408218e+02 | -1.65512490e+02 -5.41147062e+01 1.10408218e+02 13 1.05722949e+02 2.26071879e+02 2.03285608e+02 | 1.05722949e+02 2.26071879e+02 2.03285608e+02 14 2.31894969e+02 -3.15981750e+02 -2.68336389e+02 | 2.31894969e+02 -3.15981750e+02 -2.68336389e+02 15 -1.72105429e+02 1.44024577e+02 -4.53574364e+01 | -1.72105429e+02 1.44024577e+02 -4.53574364e+01 16 -1.65512490e+02 -5.41147062e+01 1.10408218e+02 | -1.65512490e+02 -5.41147062e+01 1.10408218e+02 17 1.05722949e+02 2.26071879e+02 2.03285608e+02 | 1.05722949e+02 2.26071879e+02 2.03285608e+02 18 2.31894969e+02 -3.15981750e+02 -2.68336389e+02 | 2.31894969e+02 -3.15981750e+02 -2.68336389e+02 19 -1.72105429e+02 1.44024577e+02 -4.53574364e+01 | -1.72105429e+02 1.44024577e+02 -4.53574364e+01 20 -1.65512490e+02 -5.41147062e+01 1.10408218e+02 | -1.65512490e+02 -5.41147062e+01 1.10408218e+02 21 1.05722949e+02 2.26071879e+02 2.03285608e+02 | 1.05722949e+02 2.26071879e+02 2.03285608e+02 22 2.31894969e+02 -3.15981750e+02 -2.68336389e+02 | 2.31894969e+02 -3.15981750e+02 -2.68336389e+02 23 -1.72105429e+02 1.44024577e+02 -4.53574364e+01 | -1.72105429e+02 1.44024577e+02 -4.53574364e+01 24 -1.65512490e+02 -5.41147062e+01 1.10408218e+02 | -1.65512490e+02 -5.41147062e+01 1.10408218e+02 25 1.05722949e+02 2.26071879e+02 2.03285608e+02 | 1.05722949e+02 2.26071879e+02 2.03285608e+02 26 2.31894969e+02 -3.15981750e+02 -2.68336389e+02 | 2.31894969e+02 -3.15981750e+02 -2.68336389e+02 27 -1.72105429e+02 1.44024577e+02 -4.53574364e+01 | -1.72105429e+02 1.44024577e+02 -4.53574364e+01 28 -1.65512490e+02 -5.41147062e+01 1.10408218e+02 | -1.65512490e+02 -5.41147062e+01 1.10408218e+02 29 1.05722949e+02 2.26071879e+02 2.03285608e+02 | 1.05722949e+02 2.26071879e+02 2.03285608e+02 30 2.31894969e+02 -3.15981750e+02 -2.68336389e+02 | 2.31894969e+02 -3.15981750e+02 -2.68336389e+02 31 -1.72105429e+02 1.44024577e+02 -4.53574364e+01 | -1.72105429e+02 1.44024577e+02 -4.53574364e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -201.2493345583232 2^p V(r_1,...,r_N) = -201.24933455832334 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 9.44103118e+01 5.63907233e+01 -1.90282277e+01 | 9.44103118e+01 5.63907233e+01 -1.90282277e+01 1 -6.47531688e+01 3.07704542e+01 -8.66913434e+01 | -6.47531688e+01 3.07704542e+01 -8.66913434e+01 2 -8.99478219e+01 -1.43641766e+02 1.01857345e+02 | -8.99478219e+01 -1.43641766e+02 1.01857345e+02 3 6.02906790e+01 5.64805881e+01 3.86222583e+00 | 6.02906790e+01 5.64805881e+01 3.86222583e+00 4 9.44103118e+01 5.63907233e+01 -1.90282277e+01 | 9.44103118e+01 5.63907233e+01 -1.90282277e+01 5 -6.47531688e+01 3.07704542e+01 -8.66913434e+01 | -6.47531688e+01 3.07704542e+01 -8.66913434e+01 6 -8.99478219e+01 -1.43641766e+02 1.01857345e+02 | -8.99478219e+01 -1.43641766e+02 1.01857345e+02 7 6.02906790e+01 5.64805881e+01 3.86222583e+00 | 6.02906790e+01 5.64805881e+01 3.86222583e+00 8 9.44103118e+01 5.63907233e+01 -1.90282277e+01 | 9.44103118e+01 5.63907233e+01 -1.90282277e+01 9 -6.47531688e+01 3.07704542e+01 -8.66913434e+01 | -6.47531688e+01 3.07704542e+01 -8.66913434e+01 10 -8.99478219e+01 -1.43641766e+02 1.01857345e+02 | -8.99478219e+01 -1.43641766e+02 1.01857345e+02 11 6.02906790e+01 5.64805881e+01 3.86222583e+00 | 6.02906790e+01 5.64805881e+01 3.86222583e+00 12 9.44103118e+01 5.63907233e+01 -1.90282277e+01 | 9.44103118e+01 5.63907233e+01 -1.90282277e+01 13 -6.47531688e+01 3.07704542e+01 -8.66913434e+01 | -6.47531688e+01 3.07704542e+01 -8.66913434e+01 14 -8.99478219e+01 -1.43641766e+02 1.01857345e+02 | -8.99478219e+01 -1.43641766e+02 1.01857345e+02 15 6.02906790e+01 5.64805881e+01 3.86222583e+00 | 6.02906790e+01 5.64805881e+01 3.86222583e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 299.56920249578417 2^p V(r_1,...,r_N) = 299.569202495785 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.11810577e+02 -2.81590093e+02 -5.96493567e+02 | -7.11810577e+02 -2.81590093e+02 -5.96493567e+02 1 8.24179850e+01 2.72248918e+02 -2.82089997e+02 | 8.24179850e+01 2.72248918e+02 -2.82089997e+02 2 7.16040856e+02 -1.13026621e+02 7.54077322e+02 | 7.16040856e+02 -1.13026621e+02 7.54077322e+02 3 -8.66482635e+01 1.22367795e+02 1.24506242e+02 | -8.66482635e+01 1.22367795e+02 1.24506242e+02 4 -7.11810577e+02 -2.81590093e+02 -5.96493567e+02 | -7.11810577e+02 -2.81590093e+02 -5.96493567e+02 5 8.24179850e+01 2.72248918e+02 -2.82089997e+02 | 8.24179850e+01 2.72248918e+02 -2.82089997e+02 6 7.16040856e+02 -1.13026621e+02 7.54077322e+02 | 7.16040856e+02 -1.13026621e+02 7.54077322e+02 7 -8.66482635e+01 1.22367795e+02 1.24506242e+02 | -8.66482635e+01 1.22367795e+02 1.24506242e+02 8 -7.11810577e+02 -2.81590093e+02 -5.96493567e+02 | -7.11810577e+02 -2.81590093e+02 -5.96493567e+02 9 8.24179850e+01 2.72248918e+02 -2.82089997e+02 | 8.24179850e+01 2.72248918e+02 -2.82089997e+02 10 7.16040856e+02 -1.13026621e+02 7.54077322e+02 | 7.16040856e+02 -1.13026621e+02 7.54077322e+02 11 -8.66482635e+01 1.22367795e+02 1.24506242e+02 | -8.66482635e+01 1.22367795e+02 1.24506242e+02 12 -7.11810577e+02 -2.81590093e+02 -5.96493567e+02 | -7.11810577e+02 -2.81590093e+02 -5.96493567e+02 13 8.24179850e+01 2.72248918e+02 -2.82089997e+02 | 8.24179850e+01 2.72248918e+02 -2.82089997e+02 14 7.16040856e+02 -1.13026621e+02 7.54077322e+02 | 7.16040856e+02 -1.13026621e+02 7.54077322e+02 15 -8.66482635e+01 1.22367795e+02 1.24506242e+02 | -8.66482635e+01 1.22367795e+02 1.24506242e+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)) = 196.88330385524276 2^p V(r_1,...,r_N) = 196.88330385524262 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.11658013e+02 -5.78475829e+01 -1.17884133e+02 | 1.11658013e+02 -5.78475829e+01 -1.17884133e+02 1 -7.60561190e+02 6.80156065e+01 -8.68780707e+02 | -7.60561190e+02 6.80156065e+01 -8.68780707e+02 2 -1.25905448e+02 -1.40170475e+01 9.97260762e+01 | -1.25905448e+02 -1.40170475e+01 9.97260762e+01 3 7.74808624e+02 3.84902395e+00 8.86938764e+02 | 7.74808624e+02 3.84902395e+00 8.86938764e+02 4 1.11658013e+02 -5.78475829e+01 -1.17884133e+02 | 1.11658013e+02 -5.78475829e+01 -1.17884133e+02 5 -7.60561190e+02 6.80156065e+01 -8.68780707e+02 | -7.60561190e+02 6.80156065e+01 -8.68780707e+02 6 -1.25905448e+02 -1.40170475e+01 9.97260762e+01 | -1.25905448e+02 -1.40170475e+01 9.97260762e+01 7 7.74808624e+02 3.84902395e+00 8.86938764e+02 | 7.74808624e+02 3.84902395e+00 8.86938764e+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)) = 809.1562890445554 2^p V(r_1,...,r_N) = 809.1562890445582 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.88854695e+02 -2.17171069e+02 -2.40475826e+02 | -5.88854695e+02 -2.17171069e+02 -2.40475826e+02 1 6.80361600e+02 2.51749687e+02 3.81024958e+02 | 6.80361600e+02 2.51749687e+02 3.81024958e+02 2 1.02739867e+03 6.52369982e+02 1.53961107e+02 | 1.02739867e+03 6.52369982e+02 1.53961107e+02 3 -1.11890557e+03 -6.86948600e+02 -2.94510238e+02 | -1.11890557e+03 -6.86948600e+02 -2.94510238e+02 4 -5.88854695e+02 -2.17171069e+02 -2.40475826e+02 | -5.88854695e+02 -2.17171069e+02 -2.40475826e+02 5 6.80361600e+02 2.51749687e+02 3.81024958e+02 | 6.80361600e+02 2.51749687e+02 3.81024958e+02 6 1.02739867e+03 6.52369982e+02 1.53961107e+02 | 1.02739867e+03 6.52369982e+02 1.53961107e+02 7 -1.11890557e+03 -6.86948600e+02 -2.94510238e+02 | -1.11890557e+03 -6.86948600e+02 -2.94510238e+02 8 -5.88854695e+02 -2.17171069e+02 -2.40475826e+02 | -5.88854695e+02 -2.17171069e+02 -2.40475826e+02 9 6.80361600e+02 2.51749687e+02 3.81024958e+02 | 6.80361600e+02 2.51749687e+02 3.81024958e+02 10 1.02739867e+03 6.52369982e+02 1.53961107e+02 | 1.02739867e+03 6.52369982e+02 1.53961107e+02 11 -1.11890557e+03 -6.86948600e+02 -2.94510238e+02 | -1.11890557e+03 -6.86948600e+02 -2.94510238e+02 12 -5.88854695e+02 -2.17171069e+02 -2.40475826e+02 | -5.88854695e+02 -2.17171069e+02 -2.40475826e+02 13 6.80361600e+02 2.51749687e+02 3.81024958e+02 | 6.80361600e+02 2.51749687e+02 3.81024958e+02 14 1.02739867e+03 6.52369982e+02 1.53961107e+02 | 1.02739867e+03 6.52369982e+02 1.53961107e+02 15 -1.11890557e+03 -6.86948600e+02 -2.94510238e+02 | -1.11890557e+03 -6.86948600e+02 -2.94510238e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = -6.474012428853626 2^p V(r_1,...,r_N) = -6.474012428853615 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.47695974e+02 4.12543727e+01 -1.70200732e+02 | -1.47695974e+02 4.12543727e+01 -1.70200732e+02 1 2.49158649e+01 -7.53059632e+01 -4.47387705e+01 | 2.49158649e+01 -7.53059632e+01 -4.47387705e+01 2 2.29031548e+02 1.48028417e+02 1.91848494e+02 | 2.29031548e+02 1.48028417e+02 1.91848494e+02 3 -1.06251439e+02 -1.13976827e+02 2.30910088e+01 | -1.06251439e+02 -1.13976827e+02 2.30910088e+01 4 -1.47695974e+02 4.12543727e+01 -1.70200732e+02 | -1.47695974e+02 4.12543727e+01 -1.70200732e+02 5 2.49158649e+01 -7.53059632e+01 -4.47387705e+01 | 2.49158649e+01 -7.53059632e+01 -4.47387705e+01 6 2.29031548e+02 1.48028417e+02 1.91848494e+02 | 2.29031548e+02 1.48028417e+02 1.91848494e+02 7 -1.06251439e+02 -1.13976827e+02 2.30910088e+01 | -1.06251439e+02 -1.13976827e+02 2.30910088e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -74.67514500309099 2^p V(r_1,...,r_N) = -74.67514500309093 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.38626635e+01 -3.58329989e+01 -6.26892009e+01 | -1.38626635e+01 -3.58329989e+01 -6.26892009e+01 1 -1.03091625e+01 -1.37201329e+01 3.06968053e+00 | -1.03091625e+01 -1.37201329e+01 3.06968053e+00 2 1.96748435e+01 7.15546081e+00 1.90826632e+01 | 1.96748435e+01 7.15546081e+00 1.90826632e+01 3 4.49698247e+00 4.23976710e+01 4.05368572e+01 | 4.49698247e+00 4.23976710e+01 4.05368572e+01 4 -1.38626635e+01 -3.58329989e+01 -6.26892009e+01 | -1.38626635e+01 -3.58329989e+01 -6.26892009e+01 5 -1.03091625e+01 -1.37201329e+01 3.06968053e+00 | -1.03091625e+01 -1.37201329e+01 3.06968053e+00 6 1.96748435e+01 7.15546081e+00 1.90826632e+01 | 1.96748435e+01 7.15546081e+00 1.90826632e+01 7 4.49698247e+00 4.23976710e+01 4.05368572e+01 | 4.49698247e+00 4.23976710e+01 4.05368572e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 27541.393992673195 2^p V(r_1,...,r_N) = 27541.393992672613 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.69713628e+03 -3.65410195e+03 2.91870852e+03 | -4.69713628e+03 -3.65410195e+03 2.91870852e+03 1 5.89043160e+03 2.05024060e+03 4.42062586e+03 | 5.89043160e+03 2.05024060e+03 4.42062586e+03 2 2.51279654e+03 4.25921560e+03 -3.56105691e+03 | 2.51279654e+03 4.25921560e+03 -3.56105691e+03 3 -3.70609186e+03 -2.65535424e+03 -3.77827747e+03 | -3.70609186e+03 -2.65535424e+03 -3.77827747e+03 4 -4.69713628e+03 -3.65410195e+03 2.91870852e+03 | -4.69713628e+03 -3.65410195e+03 2.91870852e+03 5 5.89043160e+03 2.05024060e+03 4.42062586e+03 | 5.89043160e+03 2.05024060e+03 4.42062586e+03 6 2.51279654e+03 4.25921560e+03 -3.56105691e+03 | 2.51279654e+03 4.25921560e+03 -3.56105691e+03 7 -3.70609186e+03 -2.65535424e+03 -3.77827747e+03 | -3.70609186e+03 -2.65535424e+03 -3.77827747e+03 8 -4.69713628e+03 -3.65410195e+03 2.91870852e+03 | -4.69713628e+03 -3.65410195e+03 2.91870852e+03 9 5.89043160e+03 2.05024060e+03 4.42062586e+03 | 5.89043160e+03 2.05024060e+03 4.42062586e+03 10 2.51279654e+03 4.25921560e+03 -3.56105691e+03 | 2.51279654e+03 4.25921560e+03 -3.56105691e+03 11 -3.70609186e+03 -2.65535424e+03 -3.77827747e+03 | -3.70609186e+03 -2.65535424e+03 -3.77827747e+03 12 -4.69713628e+03 -3.65410195e+03 2.91870852e+03 | -4.69713628e+03 -3.65410195e+03 2.91870852e+03 13 5.89043160e+03 2.05024060e+03 4.42062586e+03 | 5.89043160e+03 2.05024060e+03 4.42062586e+03 14 2.51279654e+03 4.25921560e+03 -3.56105691e+03 | 2.51279654e+03 4.25921560e+03 -3.56105691e+03 15 -3.70609186e+03 -2.65535424e+03 -3.77827747e+03 | -3.70609186e+03 -2.65535424e+03 -3.77827747e+03 16 -4.69713628e+03 -3.65410195e+03 2.91870852e+03 | -4.69713628e+03 -3.65410195e+03 2.91870852e+03 17 5.89043160e+03 2.05024060e+03 4.42062586e+03 | 5.89043160e+03 2.05024060e+03 4.42062586e+03 18 2.51279654e+03 4.25921560e+03 -3.56105691e+03 | 2.51279654e+03 4.25921560e+03 -3.56105691e+03 19 -3.70609186e+03 -2.65535424e+03 -3.77827747e+03 | -3.70609186e+03 -2.65535424e+03 -3.77827747e+03 20 -4.69713628e+03 -3.65410195e+03 2.91870852e+03 | -4.69713628e+03 -3.65410195e+03 2.91870852e+03 21 5.89043160e+03 2.05024060e+03 4.42062586e+03 | 5.89043160e+03 2.05024060e+03 4.42062586e+03 22 2.51279654e+03 4.25921560e+03 -3.56105691e+03 | 2.51279654e+03 4.25921560e+03 -3.56105691e+03 23 -3.70609186e+03 -2.65535424e+03 -3.77827747e+03 | -3.70609186e+03 -2.65535424e+03 -3.77827747e+03 24 -4.69713628e+03 -3.65410195e+03 2.91870852e+03 | -4.69713628e+03 -3.65410195e+03 2.91870852e+03 25 5.89043160e+03 2.05024060e+03 4.42062586e+03 | 5.89043160e+03 2.05024060e+03 4.42062586e+03 26 2.51279654e+03 4.25921560e+03 -3.56105691e+03 | 2.51279654e+03 4.25921560e+03 -3.56105691e+03 27 -3.70609186e+03 -2.65535424e+03 -3.77827747e+03 | -3.70609186e+03 -2.65535424e+03 -3.77827747e+03 28 -4.69713628e+03 -3.65410195e+03 2.91870852e+03 | -4.69713628e+03 -3.65410195e+03 2.91870852e+03 29 5.89043160e+03 2.05024060e+03 4.42062586e+03 | 5.89043160e+03 2.05024060e+03 4.42062586e+03 30 2.51279654e+03 4.25921560e+03 -3.56105691e+03 | 2.51279654e+03 4.25921560e+03 -3.56105691e+03 31 -3.70609186e+03 -2.65535424e+03 -3.77827747e+03 | -3.70609186e+03 -2.65535424e+03 -3.77827747e+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)) = 11804.885293830806 2^p V(r_1,...,r_N) = 11804.885293830901 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.18961215e+03 2.37893375e+03 -1.80918203e+03 | 2.18961215e+03 2.37893375e+03 -1.80918203e+03 1 -2.21757032e+03 -2.92830184e+03 -2.10524415e+03 | -2.21757032e+03 -2.92830184e+03 -2.10524415e+03 2 6.23629599e+03 5.77829242e+03 2.08643450e+03 | 6.23629599e+03 5.77829242e+03 2.08643450e+03 3 -6.20833782e+03 -5.22892433e+03 1.82799168e+03 | -6.20833782e+03 -5.22892433e+03 1.82799168e+03 4 2.18961215e+03 2.37893375e+03 -1.80918203e+03 | 2.18961215e+03 2.37893375e+03 -1.80918203e+03 5 -2.21757032e+03 -2.92830184e+03 -2.10524415e+03 | -2.21757032e+03 -2.92830184e+03 -2.10524415e+03 6 6.23629599e+03 5.77829242e+03 2.08643450e+03 | 6.23629599e+03 5.77829242e+03 2.08643450e+03 7 -6.20833782e+03 -5.22892433e+03 1.82799168e+03 | -6.20833782e+03 -5.22892433e+03 1.82799168e+03 8 2.18961215e+03 2.37893375e+03 -1.80918203e+03 | 2.18961215e+03 2.37893375e+03 -1.80918203e+03 9 -2.21757032e+03 -2.92830184e+03 -2.10524415e+03 | -2.21757032e+03 -2.92830184e+03 -2.10524415e+03 10 6.23629599e+03 5.77829242e+03 2.08643450e+03 | 6.23629599e+03 5.77829242e+03 2.08643450e+03 11 -6.20833782e+03 -5.22892433e+03 1.82799168e+03 | -6.20833782e+03 -5.22892433e+03 1.82799168e+03 12 2.18961215e+03 2.37893375e+03 -1.80918203e+03 | 2.18961215e+03 2.37893375e+03 -1.80918203e+03 13 -2.21757032e+03 -2.92830184e+03 -2.10524415e+03 | -2.21757032e+03 -2.92830184e+03 -2.10524415e+03 14 6.23629599e+03 5.77829242e+03 2.08643450e+03 | 6.23629599e+03 5.77829242e+03 2.08643450e+03 15 -6.20833782e+03 -5.22892433e+03 1.82799168e+03 | -6.20833782e+03 -5.22892433e+03 1.82799168e+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)) = 8874.143232962644 2^p V(r_1,...,r_N) = 8874.1432329627 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.21397593e+03 -2.88000645e+03 2.56210712e+03 | -1.21397593e+03 -2.88000645e+03 2.56210712e+03 1 1.69292171e+03 1.85300973e+03 -8.20684970e+02 | 1.69292171e+03 1.85300973e+03 -8.20684970e+02 2 3.68835031e+03 -4.80830586e+03 -1.12926084e+03 | 3.68835031e+03 -4.80830586e+03 -1.12926084e+03 3 -4.16729608e+03 5.83530258e+03 -6.12161315e+02 | -4.16729608e+03 5.83530258e+03 -6.12161315e+02 4 -1.21397593e+03 -2.88000645e+03 2.56210712e+03 | -1.21397593e+03 -2.88000645e+03 2.56210712e+03 5 1.69292171e+03 1.85300973e+03 -8.20684970e+02 | 1.69292171e+03 1.85300973e+03 -8.20684970e+02 6 3.68835031e+03 -4.80830586e+03 -1.12926084e+03 | 3.68835031e+03 -4.80830586e+03 -1.12926084e+03 7 -4.16729608e+03 5.83530258e+03 -6.12161315e+02 | -4.16729608e+03 5.83530258e+03 -6.12161315e+02 8 -1.21397593e+03 -2.88000645e+03 2.56210712e+03 | -1.21397593e+03 -2.88000645e+03 2.56210712e+03 9 1.69292171e+03 1.85300973e+03 -8.20684970e+02 | 1.69292171e+03 1.85300973e+03 -8.20684970e+02 10 3.68835031e+03 -4.80830586e+03 -1.12926084e+03 | 3.68835031e+03 -4.80830586e+03 -1.12926084e+03 11 -4.16729608e+03 5.83530258e+03 -6.12161315e+02 | -4.16729608e+03 5.83530258e+03 -6.12161315e+02 12 -1.21397593e+03 -2.88000645e+03 2.56210712e+03 | -1.21397593e+03 -2.88000645e+03 2.56210712e+03 13 1.69292171e+03 1.85300973e+03 -8.20684970e+02 | 1.69292171e+03 1.85300973e+03 -8.20684970e+02 14 3.68835031e+03 -4.80830586e+03 -1.12926084e+03 | 3.68835031e+03 -4.80830586e+03 -1.12926084e+03 15 -4.16729608e+03 5.83530258e+03 -6.12161315e+02 | -4.16729608e+03 5.83530258e+03 -6.12161315e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 6694.461550018362 2^p V(r_1,...,r_N) = 6694.46155001836 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.32983995e+03 -3.67600508e+03 -5.47942088e+03 | -1.32983995e+03 -3.67600508e+03 -5.47942088e+03 1 1.29621274e+03 1.81500150e+03 -2.22624078e+03 | 1.29621274e+03 1.81500150e+03 -2.22624078e+03 2 8.97941612e+03 -1.03782954e+04 1.51203651e+03 | 8.97941612e+03 -1.03782954e+04 1.51203651e+03 3 -8.94578891e+03 1.22392990e+04 6.19362515e+03 | -8.94578891e+03 1.22392990e+04 6.19362515e+03 4 -1.32983995e+03 -3.67600508e+03 -5.47942088e+03 | -1.32983995e+03 -3.67600508e+03 -5.47942088e+03 5 1.29621274e+03 1.81500150e+03 -2.22624078e+03 | 1.29621274e+03 1.81500150e+03 -2.22624078e+03 6 8.97941612e+03 -1.03782954e+04 1.51203651e+03 | 8.97941612e+03 -1.03782954e+04 1.51203651e+03 7 -8.94578891e+03 1.22392990e+04 6.19362515e+03 | -8.94578891e+03 1.22392990e+04 6.19362515e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 10591.629902264234 2^p V(r_1,...,r_N) = 10591.629902264327 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.38407158e+03 1.17592589e+01 5.78427063e+03 | -5.38407158e+03 1.17592589e+01 5.78427063e+03 1 1.59988170e+03 3.35977559e+03 3.47091910e+02 | 1.59988170e+03 3.35977559e+03 3.47091910e+02 2 6.14975680e+03 -3.25024374e+03 -4.20843843e+03 | 6.14975680e+03 -3.25024374e+03 -4.20843843e+03 3 -2.36556692e+03 -1.21291105e+02 -1.92292411e+03 | -2.36556692e+03 -1.21291105e+02 -1.92292411e+03 4 -5.38407158e+03 1.17592589e+01 5.78427063e+03 | -5.38407158e+03 1.17592589e+01 5.78427063e+03 5 1.59988170e+03 3.35977559e+03 3.47091910e+02 | 1.59988170e+03 3.35977559e+03 3.47091910e+02 6 6.14975680e+03 -3.25024374e+03 -4.20843843e+03 | 6.14975680e+03 -3.25024374e+03 -4.20843843e+03 7 -2.36556692e+03 -1.21291105e+02 -1.92292411e+03 | -2.36556692e+03 -1.21291105e+02 -1.92292411e+03 8 -5.38407158e+03 1.17592589e+01 5.78427063e+03 | -5.38407158e+03 1.17592589e+01 5.78427063e+03 9 1.59988170e+03 3.35977559e+03 3.47091910e+02 | 1.59988170e+03 3.35977559e+03 3.47091910e+02 10 6.14975680e+03 -3.25024374e+03 -4.20843843e+03 | 6.14975680e+03 -3.25024374e+03 -4.20843843e+03 11 -2.36556692e+03 -1.21291105e+02 -1.92292411e+03 | -2.36556692e+03 -1.21291105e+02 -1.92292411e+03 12 -5.38407158e+03 1.17592589e+01 5.78427063e+03 | -5.38407158e+03 1.17592589e+01 5.78427063e+03 13 1.59988170e+03 3.35977559e+03 3.47091910e+02 | 1.59988170e+03 3.35977559e+03 3.47091910e+02 14 6.14975680e+03 -3.25024374e+03 -4.20843843e+03 | 6.14975680e+03 -3.25024374e+03 -4.20843843e+03 15 -2.36556692e+03 -1.21291105e+02 -1.92292411e+03 | -2.36556692e+03 -1.21291105e+02 -1.92292411e+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)) = 10540.847253426256 2^p V(r_1,...,r_N) = 10540.84725342628 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.35606067e+03 1.71182418e+04 -2.01471753e+04 | -2.35606067e+03 1.71182418e+04 -2.01471753e+04 1 2.54263037e+03 3.74128068e+03 -5.99493731e+03 | 2.54263037e+03 3.74128068e+03 -5.99493731e+03 2 3.70363922e+03 -3.10563710e+03 7.95226524e+03 | 3.70363922e+03 -3.10563710e+03 7.95226524e+03 3 -3.89020892e+03 -1.77538853e+04 1.81898473e+04 | -3.89020892e+03 -1.77538853e+04 1.81898473e+04 4 -2.35606067e+03 1.71182418e+04 -2.01471753e+04 | -2.35606067e+03 1.71182418e+04 -2.01471753e+04 5 2.54263037e+03 3.74128068e+03 -5.99493731e+03 | 2.54263037e+03 3.74128068e+03 -5.99493731e+03 6 3.70363922e+03 -3.10563710e+03 7.95226524e+03 | 3.70363922e+03 -3.10563710e+03 7.95226524e+03 7 -3.89020892e+03 -1.77538853e+04 1.81898473e+04 | -3.89020892e+03 -1.77538853e+04 1.81898473e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1955.4466232582752 2^p V(r_1,...,r_N) = 1955.4466232582747 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.34464346e+03 -1.83001447e+03 -9.94870711e+02 | -2.34464346e+03 -1.83001447e+03 -9.94870711e+02 1 1.82621309e+03 2.49109971e+03 -1.23617978e+03 | 1.82621309e+03 2.49109971e+03 -1.23617978e+03 2 1.45954861e+03 -1.46058053e+03 1.74096108e+03 | 1.45954861e+03 -1.46058053e+03 1.74096108e+03 3 -9.41118234e+02 7.99495291e+02 4.90089414e+02 | -9.41118234e+02 7.99495291e+02 4.90089414e+02 4 -2.34464346e+03 -1.83001447e+03 -9.94870711e+02 | -2.34464346e+03 -1.83001447e+03 -9.94870711e+02 5 1.82621309e+03 2.49109971e+03 -1.23617978e+03 | 1.82621309e+03 2.49109971e+03 -1.23617978e+03 6 1.45954861e+03 -1.46058053e+03 1.74096108e+03 | 1.45954861e+03 -1.46058053e+03 1.74096108e+03 7 -9.41118234e+02 7.99495291e+02 4.90089414e+02 | -9.41118234e+02 7.99495291e+02 4.90089414e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 267023.01744602405 2^p V(r_1,...,r_N) = 267023.0174459987 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.21110199e+04 1.53539979e+04 -3.33189020e+04 | 3.21110199e+04 1.53539979e+04 -3.33189020e+04 1 -6.33783922e+04 8.05614696e+03 -4.44851255e+04 | -6.33783922e+04 8.05614696e+03 -4.44851255e+04 2 -3.00777894e+04 1.93317638e+04 5.64052966e+03 | -3.00777894e+04 1.93317638e+04 5.64052966e+03 3 6.13451617e+04 -4.27419086e+04 7.21634979e+04 | 6.13451617e+04 -4.27419086e+04 7.21634979e+04 4 3.21110199e+04 1.53539979e+04 -3.33189020e+04 | 3.21110199e+04 1.53539979e+04 -3.33189020e+04 5 -6.33783922e+04 8.05614696e+03 -4.44851255e+04 | -6.33783922e+04 8.05614696e+03 -4.44851255e+04 6 -3.00777894e+04 1.93317638e+04 5.64052966e+03 | -3.00777894e+04 1.93317638e+04 5.64052966e+03 7 6.13451617e+04 -4.27419086e+04 7.21634979e+04 | 6.13451617e+04 -4.27419086e+04 7.21634979e+04 8 3.21110199e+04 1.53539979e+04 -3.33189020e+04 | 3.21110199e+04 1.53539979e+04 -3.33189020e+04 9 -6.33783922e+04 8.05614696e+03 -4.44851255e+04 | -6.33783922e+04 8.05614696e+03 -4.44851255e+04 10 -3.00777894e+04 1.93317638e+04 5.64052966e+03 | -3.00777894e+04 1.93317638e+04 5.64052966e+03 11 6.13451617e+04 -4.27419086e+04 7.21634979e+04 | 6.13451617e+04 -4.27419086e+04 7.21634979e+04 12 3.21110199e+04 1.53539979e+04 -3.33189020e+04 | 3.21110199e+04 1.53539979e+04 -3.33189020e+04 13 -6.33783922e+04 8.05614696e+03 -4.44851255e+04 | -6.33783922e+04 8.05614696e+03 -4.44851255e+04 14 -3.00777894e+04 1.93317638e+04 5.64052966e+03 | -3.00777894e+04 1.93317638e+04 5.64052966e+03 15 6.13451617e+04 -4.27419086e+04 7.21634979e+04 | 6.13451617e+04 -4.27419086e+04 7.21634979e+04 16 3.21110199e+04 1.53539979e+04 -3.33189020e+04 | 3.21110199e+04 1.53539979e+04 -3.33189020e+04 17 -6.33783922e+04 8.05614696e+03 -4.44851255e+04 | -6.33783922e+04 8.05614696e+03 -4.44851255e+04 18 -3.00777894e+04 1.93317638e+04 5.64052966e+03 | -3.00777894e+04 1.93317638e+04 5.64052966e+03 19 6.13451617e+04 -4.27419086e+04 7.21634979e+04 | 6.13451617e+04 -4.27419086e+04 7.21634979e+04 20 3.21110199e+04 1.53539979e+04 -3.33189020e+04 | 3.21110199e+04 1.53539979e+04 -3.33189020e+04 21 -6.33783922e+04 8.05614696e+03 -4.44851255e+04 | -6.33783922e+04 8.05614696e+03 -4.44851255e+04 22 -3.00777894e+04 1.93317638e+04 5.64052966e+03 | -3.00777894e+04 1.93317638e+04 5.64052966e+03 23 6.13451617e+04 -4.27419086e+04 7.21634979e+04 | 6.13451617e+04 -4.27419086e+04 7.21634979e+04 24 3.21110199e+04 1.53539979e+04 -3.33189020e+04 | 3.21110199e+04 1.53539979e+04 -3.33189020e+04 25 -6.33783922e+04 8.05614696e+03 -4.44851255e+04 | -6.33783922e+04 8.05614696e+03 -4.44851255e+04 26 -3.00777894e+04 1.93317638e+04 5.64052966e+03 | -3.00777894e+04 1.93317638e+04 5.64052966e+03 27 6.13451617e+04 -4.27419086e+04 7.21634979e+04 | 6.13451617e+04 -4.27419086e+04 7.21634979e+04 28 3.21110199e+04 1.53539979e+04 -3.33189020e+04 | 3.21110199e+04 1.53539979e+04 -3.33189020e+04 29 -6.33783922e+04 8.05614696e+03 -4.44851255e+04 | -6.33783922e+04 8.05614696e+03 -4.44851255e+04 30 -3.00777894e+04 1.93317638e+04 5.64052966e+03 | -3.00777894e+04 1.93317638e+04 5.64052966e+03 31 6.13451617e+04 -4.27419086e+04 7.21634979e+04 | 6.13451617e+04 -4.27419086e+04 7.21634979e+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)) = 301831.7126380441 2^p V(r_1,...,r_N) = 301831.7126380432 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.19112312e+05 -2.26592882e+05 -1.02050803e+05 | 2.19112312e+05 -2.26592882e+05 -1.02050803e+05 1 -2.38466447e+05 2.02179934e+05 -8.37232150e+04 | -2.38466447e+05 2.02179934e+05 -8.37232150e+04 2 -5.32722094e+04 -4.37392367e+04 9.22108449e+04 | -5.32722094e+04 -4.37392367e+04 9.22108449e+04 3 7.26263443e+04 6.81521848e+04 9.35631729e+04 | 7.26263443e+04 6.81521848e+04 9.35631729e+04 4 2.19112312e+05 -2.26592882e+05 -1.02050803e+05 | 2.19112312e+05 -2.26592882e+05 -1.02050803e+05 5 -2.38466447e+05 2.02179934e+05 -8.37232150e+04 | -2.38466447e+05 2.02179934e+05 -8.37232150e+04 6 -5.32722094e+04 -4.37392367e+04 9.22108449e+04 | -5.32722094e+04 -4.37392367e+04 9.22108449e+04 7 7.26263443e+04 6.81521848e+04 9.35631729e+04 | 7.26263443e+04 6.81521848e+04 9.35631729e+04 8 2.19112312e+05 -2.26592882e+05 -1.02050803e+05 | 2.19112312e+05 -2.26592882e+05 -1.02050803e+05 9 -2.38466447e+05 2.02179934e+05 -8.37232150e+04 | -2.38466447e+05 2.02179934e+05 -8.37232150e+04 10 -5.32722094e+04 -4.37392367e+04 9.22108449e+04 | -5.32722094e+04 -4.37392367e+04 9.22108449e+04 11 7.26263443e+04 6.81521848e+04 9.35631729e+04 | 7.26263443e+04 6.81521848e+04 9.35631729e+04 12 2.19112312e+05 -2.26592882e+05 -1.02050803e+05 | 2.19112312e+05 -2.26592882e+05 -1.02050803e+05 13 -2.38466447e+05 2.02179934e+05 -8.37232150e+04 | -2.38466447e+05 2.02179934e+05 -8.37232150e+04 14 -5.32722094e+04 -4.37392367e+04 9.22108449e+04 | -5.32722094e+04 -4.37392367e+04 9.22108449e+04 15 7.26263443e+04 6.81521848e+04 9.35631729e+04 | 7.26263443e+04 6.81521848e+04 9.35631729e+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)) = 90985.97465362828 2^p V(r_1,...,r_N) = 90985.97465362785 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.99690195e+04 -2.68679835e+04 3.97915492e+04 | -2.99690195e+04 -2.68679835e+04 3.97915492e+04 1 3.32265086e+04 9.10673587e+03 3.45914304e+04 | 3.32265086e+04 9.10673587e+03 3.45914304e+04 2 3.67122871e+04 -2.45402032e+04 -2.98775980e+04 | 3.67122871e+04 -2.45402032e+04 -2.98775980e+04 3 -3.99697761e+04 4.23014508e+04 -4.45053815e+04 | -3.99697761e+04 4.23014508e+04 -4.45053815e+04 4 -2.99690195e+04 -2.68679835e+04 3.97915492e+04 | -2.99690195e+04 -2.68679835e+04 3.97915492e+04 5 3.32265086e+04 9.10673587e+03 3.45914304e+04 | 3.32265086e+04 9.10673587e+03 3.45914304e+04 6 3.67122871e+04 -2.45402032e+04 -2.98775980e+04 | 3.67122871e+04 -2.45402032e+04 -2.98775980e+04 7 -3.99697761e+04 4.23014508e+04 -4.45053815e+04 | -3.99697761e+04 4.23014508e+04 -4.45053815e+04 8 -2.99690195e+04 -2.68679835e+04 3.97915492e+04 | -2.99690195e+04 -2.68679835e+04 3.97915492e+04 9 3.32265086e+04 9.10673587e+03 3.45914304e+04 | 3.32265086e+04 9.10673587e+03 3.45914304e+04 10 3.67122871e+04 -2.45402032e+04 -2.98775980e+04 | 3.67122871e+04 -2.45402032e+04 -2.98775980e+04 11 -3.99697761e+04 4.23014508e+04 -4.45053815e+04 | -3.99697761e+04 4.23014508e+04 -4.45053815e+04 12 -2.99690195e+04 -2.68679835e+04 3.97915492e+04 | -2.99690195e+04 -2.68679835e+04 3.97915492e+04 13 3.32265086e+04 9.10673587e+03 3.45914304e+04 | 3.32265086e+04 9.10673587e+03 3.45914304e+04 14 3.67122871e+04 -2.45402032e+04 -2.98775980e+04 | 3.67122871e+04 -2.45402032e+04 -2.98775980e+04 15 -3.99697761e+04 4.23014508e+04 -4.45053815e+04 | -3.99697761e+04 4.23014508e+04 -4.45053815e+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)) = 249285.45172137325 2^p V(r_1,...,r_N) = 249285.45172137325 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.35837005e+05 -1.24168214e+05 -4.61431248e+05 | -4.35837005e+05 -1.24168214e+05 -4.61431248e+05 1 7.53409349e+04 1.91405234e+05 -1.76889679e+05 | 7.53409349e+04 1.91405234e+05 -1.76889679e+05 2 3.77875092e+05 -1.35177885e+05 5.69909778e+05 | 3.77875092e+05 -1.35177885e+05 5.69909778e+05 3 -1.73790216e+04 6.79408661e+04 6.84111495e+04 | -1.73790216e+04 6.79408661e+04 6.84111495e+04 4 -4.35837005e+05 -1.24168214e+05 -4.61431248e+05 | -4.35837005e+05 -1.24168214e+05 -4.61431248e+05 5 7.53409349e+04 1.91405234e+05 -1.76889679e+05 | 7.53409349e+04 1.91405234e+05 -1.76889679e+05 6 3.77875092e+05 -1.35177885e+05 5.69909778e+05 | 3.77875092e+05 -1.35177885e+05 5.69909778e+05 7 -1.73790216e+04 6.79408661e+04 6.84111495e+04 | -1.73790216e+04 6.79408661e+04 6.84111495e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 141983.1190766769 2^p V(r_1,...,r_N) = 141983.11907667597 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.80580658e+04 1.14025273e+05 -2.39321840e+04 | -9.80580658e+04 1.14025273e+05 -2.39321840e+04 1 9.85304114e+04 -8.98792471e+04 -9.37413679e+03 | 9.85304114e+04 -8.98792471e+04 -9.37413679e+03 2 1.69455735e+04 2.27107197e+04 -1.04959616e+04 | 1.69455735e+04 2.27107197e+04 -1.04959616e+04 3 -1.74179191e+04 -4.68567454e+04 4.38022824e+04 | -1.74179191e+04 -4.68567454e+04 4.38022824e+04 4 -9.80580658e+04 1.14025273e+05 -2.39321840e+04 | -9.80580658e+04 1.14025273e+05 -2.39321840e+04 5 9.85304114e+04 -8.98792471e+04 -9.37413679e+03 | 9.85304114e+04 -8.98792471e+04 -9.37413679e+03 6 1.69455735e+04 2.27107197e+04 -1.04959616e+04 | 1.69455735e+04 2.27107197e+04 -1.04959616e+04 7 -1.74179191e+04 -4.68567454e+04 4.38022824e+04 | -1.74179191e+04 -4.68567454e+04 4.38022824e+04 8 -9.80580658e+04 1.14025273e+05 -2.39321840e+04 | -9.80580658e+04 1.14025273e+05 -2.39321840e+04 9 9.85304114e+04 -8.98792471e+04 -9.37413679e+03 | 9.85304114e+04 -8.98792471e+04 -9.37413679e+03 10 1.69455735e+04 2.27107197e+04 -1.04959616e+04 | 1.69455735e+04 2.27107197e+04 -1.04959616e+04 11 -1.74179191e+04 -4.68567454e+04 4.38022824e+04 | -1.74179191e+04 -4.68567454e+04 4.38022824e+04 12 -9.80580658e+04 1.14025273e+05 -2.39321840e+04 | -9.80580658e+04 1.14025273e+05 -2.39321840e+04 13 9.85304114e+04 -8.98792471e+04 -9.37413679e+03 | 9.85304114e+04 -8.98792471e+04 -9.37413679e+03 14 1.69455735e+04 2.27107197e+04 -1.04959616e+04 | 1.69455735e+04 2.27107197e+04 -1.04959616e+04 15 -1.74179191e+04 -4.68567454e+04 4.38022824e+04 | -1.74179191e+04 -4.68567454e+04 4.38022824e+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)) = 26986.0862272263 2^p V(r_1,...,r_N) = 26986.086227226348 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.53470657e+03 1.58538341e+04 -2.53464253e+04 | -9.53470657e+03 1.58538341e+04 -2.53464253e+04 1 6.83257254e+03 -1.39723905e+03 -5.23630664e+03 | 6.83257254e+03 -1.39723905e+03 -5.23630664e+03 2 3.60319024e+04 2.94325798e+04 1.21065452e+04 | 3.60319024e+04 2.94325798e+04 1.21065452e+04 3 -3.33297684e+04 -4.38891749e+04 1.84761867e+04 | -3.33297684e+04 -4.38891749e+04 1.84761867e+04 4 -9.53470657e+03 1.58538341e+04 -2.53464253e+04 | -9.53470657e+03 1.58538341e+04 -2.53464253e+04 5 6.83257254e+03 -1.39723905e+03 -5.23630664e+03 | 6.83257254e+03 -1.39723905e+03 -5.23630664e+03 6 3.60319024e+04 2.94325798e+04 1.21065452e+04 | 3.60319024e+04 2.94325798e+04 1.21065452e+04 7 -3.33297684e+04 -4.38891749e+04 1.84761867e+04 | -3.33297684e+04 -4.38891749e+04 1.84761867e+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)) = 31114.297493209255 2^p V(r_1,...,r_N) = 31114.29749320928 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.63209711e+04 -3.47650073e+04 -8.45050966e+03 | -1.63209711e+04 -3.47650073e+04 -8.45050966e+03 1 1.96002147e+04 3.72762690e+04 6.33379029e+03 | 1.96002147e+04 3.72762690e+04 6.33379029e+03 2 1.34459368e+04 -2.33187314e+04 -1.97604189e+04 | 1.34459368e+04 -2.33187314e+04 -1.97604189e+04 3 -1.67251803e+04 2.08074697e+04 2.18771383e+04 | -1.67251803e+04 2.08074697e+04 2.18771383e+04 4 -1.63209711e+04 -3.47650073e+04 -8.45050966e+03 | -1.63209711e+04 -3.47650073e+04 -8.45050966e+03 5 1.96002147e+04 3.72762690e+04 6.33379029e+03 | 1.96002147e+04 3.72762690e+04 6.33379029e+03 6 1.34459368e+04 -2.33187314e+04 -1.97604189e+04 | 1.34459368e+04 -2.33187314e+04 -1.97604189e+04 7 -1.67251803e+04 2.08074697e+04 2.18771383e+04 | -1.67251803e+04 2.08074697e+04 2.18771383e+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)) = 1185.6866361174812 2^p V(r_1,...,r_N) = 1185.6866361175191 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.35303285e+02 -2.72050630e+02 1.66961670e+02 | -2.35303285e+02 -2.72050630e+02 1.66961670e+02 1 5.59080800e+02 1.66861475e+02 6.41709098e+02 | 5.59080800e+02 1.66861475e+02 6.41709098e+02 2 2.78319768e+02 -3.65972063e+02 -2.74956378e+02 | 2.78319768e+02 -3.65972063e+02 -2.74956378e+02 3 -6.02097283e+02 4.71161218e+02 -5.33714390e+02 | -6.02097283e+02 4.71161218e+02 -5.33714390e+02 4 -2.35303285e+02 -2.72050630e+02 1.66961670e+02 | -2.35303285e+02 -2.72050630e+02 1.66961670e+02 5 5.59080800e+02 1.66861475e+02 6.41709098e+02 | 5.59080800e+02 1.66861475e+02 6.41709098e+02 6 2.78319768e+02 -3.65972063e+02 -2.74956378e+02 | 2.78319768e+02 -3.65972063e+02 -2.74956378e+02 7 -6.02097283e+02 4.71161218e+02 -5.33714390e+02 | -6.02097283e+02 4.71161218e+02 -5.33714390e+02 8 -2.35303285e+02 -2.72050630e+02 1.66961670e+02 | -2.35303285e+02 -2.72050630e+02 1.66961670e+02 9 5.59080800e+02 1.66861475e+02 6.41709098e+02 | 5.59080800e+02 1.66861475e+02 6.41709098e+02 10 2.78319768e+02 -3.65972063e+02 -2.74956378e+02 | 2.78319768e+02 -3.65972063e+02 -2.74956378e+02 11 -6.02097283e+02 4.71161218e+02 -5.33714390e+02 | -6.02097283e+02 4.71161218e+02 -5.33714390e+02 12 -2.35303285e+02 -2.72050630e+02 1.66961670e+02 | -2.35303285e+02 -2.72050630e+02 1.66961670e+02 13 5.59080800e+02 1.66861475e+02 6.41709098e+02 | 5.59080800e+02 1.66861475e+02 6.41709098e+02 14 2.78319768e+02 -3.65972063e+02 -2.74956378e+02 | 2.78319768e+02 -3.65972063e+02 -2.74956378e+02 15 -6.02097283e+02 4.71161218e+02 -5.33714390e+02 | -6.02097283e+02 4.71161218e+02 -5.33714390e+02 16 -2.35303285e+02 -2.72050630e+02 1.66961670e+02 | -2.35303285e+02 -2.72050630e+02 1.66961670e+02 17 5.59080800e+02 1.66861475e+02 6.41709098e+02 | 5.59080800e+02 1.66861475e+02 6.41709098e+02 18 2.78319768e+02 -3.65972063e+02 -2.74956378e+02 | 2.78319768e+02 -3.65972063e+02 -2.74956378e+02 19 -6.02097283e+02 4.71161218e+02 -5.33714390e+02 | -6.02097283e+02 4.71161218e+02 -5.33714390e+02 20 -2.35303285e+02 -2.72050630e+02 1.66961670e+02 | -2.35303285e+02 -2.72050630e+02 1.66961670e+02 21 5.59080800e+02 1.66861475e+02 6.41709098e+02 | 5.59080800e+02 1.66861475e+02 6.41709098e+02 22 2.78319768e+02 -3.65972063e+02 -2.74956378e+02 | 2.78319768e+02 -3.65972063e+02 -2.74956378e+02 23 -6.02097283e+02 4.71161218e+02 -5.33714390e+02 | -6.02097283e+02 4.71161218e+02 -5.33714390e+02 24 -2.35303285e+02 -2.72050630e+02 1.66961670e+02 | -2.35303285e+02 -2.72050630e+02 1.66961670e+02 25 5.59080800e+02 1.66861475e+02 6.41709098e+02 | 5.59080800e+02 1.66861475e+02 6.41709098e+02 26 2.78319768e+02 -3.65972063e+02 -2.74956378e+02 | 2.78319768e+02 -3.65972063e+02 -2.74956378e+02 27 -6.02097283e+02 4.71161218e+02 -5.33714390e+02 | -6.02097283e+02 4.71161218e+02 -5.33714390e+02 28 -2.35303285e+02 -2.72050630e+02 1.66961670e+02 | -2.35303285e+02 -2.72050630e+02 1.66961670e+02 29 5.59080800e+02 1.66861475e+02 6.41709098e+02 | 5.59080800e+02 1.66861475e+02 6.41709098e+02 30 2.78319768e+02 -3.65972063e+02 -2.74956378e+02 | 2.78319768e+02 -3.65972063e+02 -2.74956378e+02 31 -6.02097283e+02 4.71161218e+02 -5.33714390e+02 | -6.02097283e+02 4.71161218e+02 -5.33714390e+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)) = 15469.270213564345 2^p V(r_1,...,r_N) = 15469.270213564301 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.58104617e+03 -1.08028452e+03 -2.22952584e+03 | -2.58104617e+03 -1.08028452e+03 -2.22952584e+03 1 2.76225441e+03 1.19805092e+04 -1.14736245e+04 | 2.76225441e+03 1.19805092e+04 -1.14736245e+04 2 9.68118441e+03 -2.04362923e+04 9.15344471e+03 | 9.68118441e+03 -2.04362923e+04 9.15344471e+03 3 -9.86239265e+03 9.53606761e+03 4.54970563e+03 | -9.86239265e+03 9.53606761e+03 4.54970563e+03 4 -2.58104617e+03 -1.08028452e+03 -2.22952584e+03 | -2.58104617e+03 -1.08028452e+03 -2.22952584e+03 5 2.76225441e+03 1.19805092e+04 -1.14736245e+04 | 2.76225441e+03 1.19805092e+04 -1.14736245e+04 6 9.68118441e+03 -2.04362923e+04 9.15344471e+03 | 9.68118441e+03 -2.04362923e+04 9.15344471e+03 7 -9.86239265e+03 9.53606761e+03 4.54970563e+03 | -9.86239265e+03 9.53606761e+03 4.54970563e+03 8 -2.58104617e+03 -1.08028452e+03 -2.22952584e+03 | -2.58104617e+03 -1.08028452e+03 -2.22952584e+03 9 2.76225441e+03 1.19805092e+04 -1.14736245e+04 | 2.76225441e+03 1.19805092e+04 -1.14736245e+04 10 9.68118441e+03 -2.04362923e+04 9.15344471e+03 | 9.68118441e+03 -2.04362923e+04 9.15344471e+03 11 -9.86239265e+03 9.53606761e+03 4.54970563e+03 | -9.86239265e+03 9.53606761e+03 4.54970563e+03 12 -2.58104617e+03 -1.08028452e+03 -2.22952584e+03 | -2.58104617e+03 -1.08028452e+03 -2.22952584e+03 13 2.76225441e+03 1.19805092e+04 -1.14736245e+04 | 2.76225441e+03 1.19805092e+04 -1.14736245e+04 14 9.68118441e+03 -2.04362923e+04 9.15344471e+03 | 9.68118441e+03 -2.04362923e+04 9.15344471e+03 15 -9.86239265e+03 9.53606761e+03 4.54970563e+03 | -9.86239265e+03 9.53606761e+03 4.54970563e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 3841.085017758304 2^p V(r_1,...,r_N) = 3841.0850177582834 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.09323428e+03 -3.62786641e+03 4.91887856e+03 | -1.09323428e+03 -3.62786641e+03 4.91887856e+03 1 5.00613411e+01 2.58833448e+02 -1.84723863e+01 | 5.00613411e+01 2.58833448e+02 -1.84723863e+01 2 1.65470116e+03 -8.23453229e+02 -9.91401004e+02 | 1.65470116e+03 -8.23453229e+02 -9.91401004e+02 3 -6.11528218e+02 4.19248619e+03 -3.90900517e+03 | -6.11528218e+02 4.19248619e+03 -3.90900517e+03 4 -1.09323428e+03 -3.62786641e+03 4.91887856e+03 | -1.09323428e+03 -3.62786641e+03 4.91887856e+03 5 5.00613411e+01 2.58833448e+02 -1.84723863e+01 | 5.00613411e+01 2.58833448e+02 -1.84723863e+01 6 1.65470116e+03 -8.23453229e+02 -9.91401004e+02 | 1.65470116e+03 -8.23453229e+02 -9.91401004e+02 7 -6.11528218e+02 4.19248619e+03 -3.90900517e+03 | -6.11528218e+02 4.19248619e+03 -3.90900517e+03 8 -1.09323428e+03 -3.62786641e+03 4.91887856e+03 | -1.09323428e+03 -3.62786641e+03 4.91887856e+03 9 5.00613411e+01 2.58833448e+02 -1.84723863e+01 | 5.00613411e+01 2.58833448e+02 -1.84723863e+01 10 1.65470116e+03 -8.23453229e+02 -9.91401004e+02 | 1.65470116e+03 -8.23453229e+02 -9.91401004e+02 11 -6.11528218e+02 4.19248619e+03 -3.90900517e+03 | -6.11528218e+02 4.19248619e+03 -3.90900517e+03 12 -1.09323428e+03 -3.62786641e+03 4.91887856e+03 | -1.09323428e+03 -3.62786641e+03 4.91887856e+03 13 5.00613411e+01 2.58833448e+02 -1.84723863e+01 | 5.00613411e+01 2.58833448e+02 -1.84723863e+01 14 1.65470116e+03 -8.23453229e+02 -9.91401004e+02 | 1.65470116e+03 -8.23453229e+02 -9.91401004e+02 15 -6.11528218e+02 4.19248619e+03 -3.90900517e+03 | -6.11528218e+02 4.19248619e+03 -3.90900517e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1044.518955260349 2^p V(r_1,...,r_N) = 1044.51895526035 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.39472926e+02 -4.74472468e+02 -3.55480196e+02 | -4.39472926e+02 -4.74472468e+02 -3.55480196e+02 1 3.96740679e+02 4.37008559e+02 -1.89447380e+02 | 3.96740679e+02 4.37008559e+02 -1.89447380e+02 2 2.54202770e+03 -2.59404185e+03 5.65272856e+02 | 2.54202770e+03 -2.59404185e+03 5.65272856e+02 3 -2.49929546e+03 2.63150576e+03 -2.03452798e+01 | -2.49929546e+03 2.63150576e+03 -2.03452798e+01 4 -4.39472926e+02 -4.74472468e+02 -3.55480196e+02 | -4.39472926e+02 -4.74472468e+02 -3.55480196e+02 5 3.96740679e+02 4.37008559e+02 -1.89447380e+02 | 3.96740679e+02 4.37008559e+02 -1.89447380e+02 6 2.54202770e+03 -2.59404185e+03 5.65272856e+02 | 2.54202770e+03 -2.59404185e+03 5.65272856e+02 7 -2.49929546e+03 2.63150576e+03 -2.03452798e+01 | -2.49929546e+03 2.63150576e+03 -2.03452798e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 475.8728520845415 2^p V(r_1,...,r_N) = 475.8728520845433 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.23300192e+02 -1.94915356e+02 -3.44603599e+02 | -1.23300192e+02 -1.94915356e+02 -3.44603599e+02 1 1.01050907e+02 -5.55573518e+02 2.19933747e+02 | 1.01050907e+02 -5.55573518e+02 2.19933747e+02 2 1.36333257e+02 5.55130648e+02 -1.85742109e+02 | 1.36333257e+02 5.55130648e+02 -1.85742109e+02 3 -1.14083972e+02 1.95358227e+02 3.10411961e+02 | -1.14083972e+02 1.95358227e+02 3.10411961e+02 4 -1.23300192e+02 -1.94915356e+02 -3.44603599e+02 | -1.23300192e+02 -1.94915356e+02 -3.44603599e+02 5 1.01050907e+02 -5.55573518e+02 2.19933747e+02 | 1.01050907e+02 -5.55573518e+02 2.19933747e+02 6 1.36333257e+02 5.55130648e+02 -1.85742109e+02 | 1.36333257e+02 5.55130648e+02 -1.85742109e+02 7 -1.14083972e+02 1.95358227e+02 3.10411961e+02 | -1.14083972e+02 1.95358227e+02 3.10411961e+02 8 -1.23300192e+02 -1.94915356e+02 -3.44603599e+02 | -1.23300192e+02 -1.94915356e+02 -3.44603599e+02 9 1.01050907e+02 -5.55573518e+02 2.19933747e+02 | 1.01050907e+02 -5.55573518e+02 2.19933747e+02 10 1.36333257e+02 5.55130648e+02 -1.85742109e+02 | 1.36333257e+02 5.55130648e+02 -1.85742109e+02 11 -1.14083972e+02 1.95358227e+02 3.10411961e+02 | -1.14083972e+02 1.95358227e+02 3.10411961e+02 12 -1.23300192e+02 -1.94915356e+02 -3.44603599e+02 | -1.23300192e+02 -1.94915356e+02 -3.44603599e+02 13 1.01050907e+02 -5.55573518e+02 2.19933747e+02 | 1.01050907e+02 -5.55573518e+02 2.19933747e+02 14 1.36333257e+02 5.55130648e+02 -1.85742109e+02 | 1.36333257e+02 5.55130648e+02 -1.85742109e+02 15 -1.14083972e+02 1.95358227e+02 3.10411961e+02 | -1.14083972e+02 1.95358227e+02 3.10411961e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 737.5282316669745 2^p V(r_1,...,r_N) = 737.5282316669749 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.09126338e+02 1.71501779e+02 -6.87064070e+02 | -8.09126338e+02 1.71501779e+02 -6.87064070e+02 1 1.13712099e+03 -3.40818188e+02 -6.69707901e+02 | 1.13712099e+03 -3.40818188e+02 -6.69707901e+02 2 6.30186366e+02 -2.81893074e+02 4.76192258e+02 | 6.30186366e+02 -2.81893074e+02 4.76192258e+02 3 -9.58181018e+02 4.51209484e+02 8.80579714e+02 | -9.58181018e+02 4.51209484e+02 8.80579714e+02 4 -8.09126338e+02 1.71501779e+02 -6.87064070e+02 | -8.09126338e+02 1.71501779e+02 -6.87064070e+02 5 1.13712099e+03 -3.40818188e+02 -6.69707901e+02 | 1.13712099e+03 -3.40818188e+02 -6.69707901e+02 6 6.30186366e+02 -2.81893074e+02 4.76192258e+02 | 6.30186366e+02 -2.81893074e+02 4.76192258e+02 7 -9.58181018e+02 4.51209484e+02 8.80579714e+02 | -9.58181018e+02 4.51209484e+02 8.80579714e+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)) = 449.0013304974264 2^p V(r_1,...,r_N) = 449.00133049742607 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.85149550e+02 -5.45740496e+02 -1.40312901e+02 | -3.85149550e+02 -5.45740496e+02 -1.40312901e+02 1 3.32934225e+02 2.50873426e+02 -2.17929515e+02 | 3.32934225e+02 2.50873426e+02 -2.17929515e+02 2 7.58720680e+02 -2.81224158e+02 -1.33891456e+02 | 7.58720680e+02 -2.81224158e+02 -1.33891456e+02 3 -7.06505355e+02 5.76091228e+02 4.92133872e+02 | -7.06505355e+02 5.76091228e+02 4.92133872e+02 4 -3.85149550e+02 -5.45740496e+02 -1.40312901e+02 | -3.85149550e+02 -5.45740496e+02 -1.40312901e+02 5 3.32934225e+02 2.50873426e+02 -2.17929515e+02 | 3.32934225e+02 2.50873426e+02 -2.17929515e+02 6 7.58720680e+02 -2.81224158e+02 -1.33891456e+02 | 7.58720680e+02 -2.81224158e+02 -1.33891456e+02 7 -7.06505355e+02 5.76091228e+02 4.92133872e+02 | -7.06505355e+02 5.76091228e+02 4.92133872e+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)) = 109994.56831820401 2^p V(r_1,...,r_N) = 109994.56831820366 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.80749121e+04 -2.42585092e+04 7.63237818e+03 | 1.80749121e+04 -2.42585092e+04 7.63237818e+03 1 -1.00583099e+04 6.11729769e+03 -7.92859263e+03 | -1.00583099e+04 6.11729769e+03 -7.92859263e+03 2 -1.54883102e+04 -6.34952094e+03 1.98377646e+04 | -1.54883102e+04 -6.34952094e+03 1.98377646e+04 3 7.47170804e+03 2.44907325e+04 -1.95415502e+04 | 7.47170804e+03 2.44907325e+04 -1.95415502e+04 4 1.80749121e+04 -2.42585092e+04 7.63237818e+03 | 1.80749121e+04 -2.42585092e+04 7.63237818e+03 5 -1.00583099e+04 6.11729769e+03 -7.92859263e+03 | -1.00583099e+04 6.11729769e+03 -7.92859263e+03 6 -1.54883102e+04 -6.34952094e+03 1.98377646e+04 | -1.54883102e+04 -6.34952094e+03 1.98377646e+04 7 7.47170804e+03 2.44907325e+04 -1.95415502e+04 | 7.47170804e+03 2.44907325e+04 -1.95415502e+04 8 1.80749121e+04 -2.42585092e+04 7.63237818e+03 | 1.80749121e+04 -2.42585092e+04 7.63237818e+03 9 -1.00583099e+04 6.11729769e+03 -7.92859263e+03 | -1.00583099e+04 6.11729769e+03 -7.92859263e+03 10 -1.54883102e+04 -6.34952094e+03 1.98377646e+04 | -1.54883102e+04 -6.34952094e+03 1.98377646e+04 11 7.47170804e+03 2.44907325e+04 -1.95415502e+04 | 7.47170804e+03 2.44907325e+04 -1.95415502e+04 12 1.80749121e+04 -2.42585092e+04 7.63237818e+03 | 1.80749121e+04 -2.42585092e+04 7.63237818e+03 13 -1.00583099e+04 6.11729769e+03 -7.92859263e+03 | -1.00583099e+04 6.11729769e+03 -7.92859263e+03 14 -1.54883102e+04 -6.34952094e+03 1.98377646e+04 | -1.54883102e+04 -6.34952094e+03 1.98377646e+04 15 7.47170804e+03 2.44907325e+04 -1.95415502e+04 | 7.47170804e+03 2.44907325e+04 -1.95415502e+04 16 1.80749121e+04 -2.42585092e+04 7.63237818e+03 | 1.80749121e+04 -2.42585092e+04 7.63237818e+03 17 -1.00583099e+04 6.11729769e+03 -7.92859263e+03 | -1.00583099e+04 6.11729769e+03 -7.92859263e+03 18 -1.54883102e+04 -6.34952094e+03 1.98377646e+04 | -1.54883102e+04 -6.34952094e+03 1.98377646e+04 19 7.47170804e+03 2.44907325e+04 -1.95415502e+04 | 7.47170804e+03 2.44907325e+04 -1.95415502e+04 20 1.80749121e+04 -2.42585092e+04 7.63237818e+03 | 1.80749121e+04 -2.42585092e+04 7.63237818e+03 21 -1.00583099e+04 6.11729769e+03 -7.92859263e+03 | -1.00583099e+04 6.11729769e+03 -7.92859263e+03 22 -1.54883102e+04 -6.34952094e+03 1.98377646e+04 | -1.54883102e+04 -6.34952094e+03 1.98377646e+04 23 7.47170804e+03 2.44907325e+04 -1.95415502e+04 | 7.47170804e+03 2.44907325e+04 -1.95415502e+04 24 1.80749121e+04 -2.42585092e+04 7.63237818e+03 | 1.80749121e+04 -2.42585092e+04 7.63237818e+03 25 -1.00583099e+04 6.11729769e+03 -7.92859263e+03 | -1.00583099e+04 6.11729769e+03 -7.92859263e+03 26 -1.54883102e+04 -6.34952094e+03 1.98377646e+04 | -1.54883102e+04 -6.34952094e+03 1.98377646e+04 27 7.47170804e+03 2.44907325e+04 -1.95415502e+04 | 7.47170804e+03 2.44907325e+04 -1.95415502e+04 28 1.80749121e+04 -2.42585092e+04 7.63237818e+03 | 1.80749121e+04 -2.42585092e+04 7.63237818e+03 29 -1.00583099e+04 6.11729769e+03 -7.92859263e+03 | -1.00583099e+04 6.11729769e+03 -7.92859263e+03 30 -1.54883102e+04 -6.34952094e+03 1.98377646e+04 | -1.54883102e+04 -6.34952094e+03 1.98377646e+04 31 7.47170804e+03 2.44907325e+04 -1.95415502e+04 | 7.47170804e+03 2.44907325e+04 -1.95415502e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 66979.32505131193 2^p V(r_1,...,r_N) = 66979.32505131206 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.73734377e+03 2.48049730e+02 -8.36509541e+03 | -4.73734377e+03 2.48049730e+02 -8.36509541e+03 1 1.30246266e+04 -5.73866008e+04 -6.83654063e+04 | 1.30246266e+04 -5.73866008e+04 -6.83654063e+04 2 5.16736152e+03 6.88355776e+04 6.85286192e+04 | 5.16736152e+03 6.88355776e+04 6.85286192e+04 3 -1.34546443e+04 -1.16970265e+04 8.20188256e+03 | -1.34546443e+04 -1.16970265e+04 8.20188256e+03 4 -4.73734377e+03 2.48049730e+02 -8.36509541e+03 | -4.73734377e+03 2.48049730e+02 -8.36509541e+03 5 1.30246266e+04 -5.73866008e+04 -6.83654063e+04 | 1.30246266e+04 -5.73866008e+04 -6.83654063e+04 6 5.16736152e+03 6.88355776e+04 6.85286192e+04 | 5.16736152e+03 6.88355776e+04 6.85286192e+04 7 -1.34546443e+04 -1.16970265e+04 8.20188256e+03 | -1.34546443e+04 -1.16970265e+04 8.20188256e+03 8 -4.73734377e+03 2.48049730e+02 -8.36509541e+03 | -4.73734377e+03 2.48049730e+02 -8.36509541e+03 9 1.30246266e+04 -5.73866008e+04 -6.83654063e+04 | 1.30246266e+04 -5.73866008e+04 -6.83654063e+04 10 5.16736152e+03 6.88355776e+04 6.85286192e+04 | 5.16736152e+03 6.88355776e+04 6.85286192e+04 11 -1.34546443e+04 -1.16970265e+04 8.20188256e+03 | -1.34546443e+04 -1.16970265e+04 8.20188256e+03 12 -4.73734377e+03 2.48049730e+02 -8.36509541e+03 | -4.73734377e+03 2.48049730e+02 -8.36509541e+03 13 1.30246266e+04 -5.73866008e+04 -6.83654063e+04 | 1.30246266e+04 -5.73866008e+04 -6.83654063e+04 14 5.16736152e+03 6.88355776e+04 6.85286192e+04 | 5.16736152e+03 6.88355776e+04 6.85286192e+04 15 -1.34546443e+04 -1.16970265e+04 8.20188256e+03 | -1.34546443e+04 -1.16970265e+04 8.20188256e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 9808.28694480726 2^p V(r_1,...,r_N) = 9808.28694480723 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.72302676e+02 -1.64855575e+03 4.44569635e+03 | -8.72302676e+02 -1.64855575e+03 4.44569635e+03 1 2.57739767e+03 1.39973285e+03 -3.24151520e+03 | 2.57739767e+03 1.39973285e+03 -3.24151520e+03 2 1.21727259e+03 -1.56830980e+03 -3.62175324e+03 | 1.21727259e+03 -1.56830980e+03 -3.62175324e+03 3 -2.92236758e+03 1.81713270e+03 2.41757209e+03 | -2.92236758e+03 1.81713270e+03 2.41757209e+03 4 -8.72302676e+02 -1.64855575e+03 4.44569635e+03 | -8.72302676e+02 -1.64855575e+03 4.44569635e+03 5 2.57739767e+03 1.39973285e+03 -3.24151520e+03 | 2.57739767e+03 1.39973285e+03 -3.24151520e+03 6 1.21727259e+03 -1.56830980e+03 -3.62175324e+03 | 1.21727259e+03 -1.56830980e+03 -3.62175324e+03 7 -2.92236758e+03 1.81713270e+03 2.41757209e+03 | -2.92236758e+03 1.81713270e+03 2.41757209e+03 8 -8.72302676e+02 -1.64855575e+03 4.44569635e+03 | -8.72302676e+02 -1.64855575e+03 4.44569635e+03 9 2.57739767e+03 1.39973285e+03 -3.24151520e+03 | 2.57739767e+03 1.39973285e+03 -3.24151520e+03 10 1.21727259e+03 -1.56830980e+03 -3.62175324e+03 | 1.21727259e+03 -1.56830980e+03 -3.62175324e+03 11 -2.92236758e+03 1.81713270e+03 2.41757209e+03 | -2.92236758e+03 1.81713270e+03 2.41757209e+03 12 -8.72302676e+02 -1.64855575e+03 4.44569635e+03 | -8.72302676e+02 -1.64855575e+03 4.44569635e+03 13 2.57739767e+03 1.39973285e+03 -3.24151520e+03 | 2.57739767e+03 1.39973285e+03 -3.24151520e+03 14 1.21727259e+03 -1.56830980e+03 -3.62175324e+03 | 1.21727259e+03 -1.56830980e+03 -3.62175324e+03 15 -2.92236758e+03 1.81713270e+03 2.41757209e+03 | -2.92236758e+03 1.81713270e+03 2.41757209e+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)) = 12050.852034686386 2^p V(r_1,...,r_N) = 12050.852034686392 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.66839609e+03 -7.73331537e+03 -7.03385423e+03 | 5.66839609e+03 -7.73331537e+03 -7.03385423e+03 1 -2.84288090e+03 7.12348162e+03 -5.48736058e+03 | -2.84288090e+03 7.12348162e+03 -5.48736058e+03 2 -1.39683473e+04 -1.43446961e+04 8.60385399e+03 | -1.39683473e+04 -1.43446961e+04 8.60385399e+03 3 1.11428321e+04 1.49545299e+04 3.91736082e+03 | 1.11428321e+04 1.49545299e+04 3.91736082e+03 4 5.66839609e+03 -7.73331537e+03 -7.03385423e+03 | 5.66839609e+03 -7.73331537e+03 -7.03385423e+03 5 -2.84288090e+03 7.12348162e+03 -5.48736058e+03 | -2.84288090e+03 7.12348162e+03 -5.48736058e+03 6 -1.39683473e+04 -1.43446961e+04 8.60385399e+03 | -1.39683473e+04 -1.43446961e+04 8.60385399e+03 7 1.11428321e+04 1.49545299e+04 3.91736082e+03 | 1.11428321e+04 1.49545299e+04 3.91736082e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 57135.290296415296 2^p V(r_1,...,r_N) = 57135.290296415566 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.64952934e+04 2.65174642e+04 -1.44088039e+04 | -2.64952934e+04 2.65174642e+04 -1.44088039e+04 1 3.94658748e+04 -1.90889985e+04 -3.36622439e+04 | 3.94658748e+04 -1.90889985e+04 -3.36622439e+04 2 1.22418229e+04 6.40220506e+03 1.13656863e+04 | 1.22418229e+04 6.40220506e+03 1.13656863e+04 3 -2.52124042e+04 -1.38306707e+04 3.67053615e+04 | -2.52124042e+04 -1.38306707e+04 3.67053615e+04 4 -2.64952934e+04 2.65174642e+04 -1.44088039e+04 | -2.64952934e+04 2.65174642e+04 -1.44088039e+04 5 3.94658748e+04 -1.90889985e+04 -3.36622439e+04 | 3.94658748e+04 -1.90889985e+04 -3.36622439e+04 6 1.22418229e+04 6.40220506e+03 1.13656863e+04 | 1.22418229e+04 6.40220506e+03 1.13656863e+04 7 -2.52124042e+04 -1.38306707e+04 3.67053615e+04 | -2.52124042e+04 -1.38306707e+04 3.67053615e+04 8 -2.64952934e+04 2.65174642e+04 -1.44088039e+04 | -2.64952934e+04 2.65174642e+04 -1.44088039e+04 9 3.94658748e+04 -1.90889985e+04 -3.36622439e+04 | 3.94658748e+04 -1.90889985e+04 -3.36622439e+04 10 1.22418229e+04 6.40220506e+03 1.13656863e+04 | 1.22418229e+04 6.40220506e+03 1.13656863e+04 11 -2.52124042e+04 -1.38306707e+04 3.67053615e+04 | -2.52124042e+04 -1.38306707e+04 3.67053615e+04 12 -2.64952934e+04 2.65174642e+04 -1.44088039e+04 | -2.64952934e+04 2.65174642e+04 -1.44088039e+04 13 3.94658748e+04 -1.90889985e+04 -3.36622439e+04 | 3.94658748e+04 -1.90889985e+04 -3.36622439e+04 14 1.22418229e+04 6.40220506e+03 1.13656863e+04 | 1.22418229e+04 6.40220506e+03 1.13656863e+04 15 -2.52124042e+04 -1.38306707e+04 3.67053615e+04 | -2.52124042e+04 -1.38306707e+04 3.67053615e+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)) = 17147.44219179701 2^p V(r_1,...,r_N) = 17147.442191797014 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.00061294e+04 8.85769778e+03 -1.86653057e+04 | -1.00061294e+04 8.85769778e+03 -1.86653057e+04 1 1.15912216e+04 3.29223293e+03 -1.29918609e+04 | 1.15912216e+04 3.29223293e+03 -1.29918609e+04 2 1.27716812e+04 -2.81437947e+03 1.49110600e+04 | 1.27716812e+04 -2.81437947e+03 1.49110600e+04 3 -1.43567735e+04 -9.33555123e+03 1.67461065e+04 | -1.43567735e+04 -9.33555123e+03 1.67461065e+04 4 -1.00061294e+04 8.85769778e+03 -1.86653057e+04 | -1.00061294e+04 8.85769778e+03 -1.86653057e+04 5 1.15912216e+04 3.29223293e+03 -1.29918609e+04 | 1.15912216e+04 3.29223293e+03 -1.29918609e+04 6 1.27716812e+04 -2.81437947e+03 1.49110600e+04 | 1.27716812e+04 -2.81437947e+03 1.49110600e+04 7 -1.43567735e+04 -9.33555123e+03 1.67461065e+04 | -1.43567735e+04 -9.33555123e+03 1.67461065e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 8104.83404557767 2^p V(r_1,...,r_N) = 8104.834045577665 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.70967578e+03 -8.19544096e+03 5.01817692e+03 | -3.70967578e+03 -8.19544096e+03 5.01817692e+03 1 1.03678434e+04 4.34384035e+03 6.55988088e+03 | 1.03678434e+04 4.34384035e+03 6.55988088e+03 2 2.03220677e+03 -1.77384575e+03 -5.22759638e+02 | 2.03220677e+03 -1.77384575e+03 -5.22759638e+02 3 -8.69037435e+03 5.62544636e+03 -1.10552982e+04 | -8.69037435e+03 5.62544636e+03 -1.10552982e+04 4 -3.70967578e+03 -8.19544096e+03 5.01817692e+03 | -3.70967578e+03 -8.19544096e+03 5.01817692e+03 5 1.03678434e+04 4.34384035e+03 6.55988088e+03 | 1.03678434e+04 4.34384035e+03 6.55988088e+03 6 2.03220677e+03 -1.77384575e+03 -5.22759638e+02 | 2.03220677e+03 -1.77384575e+03 -5.22759638e+02 7 -8.69037435e+03 5.62544636e+03 -1.10552982e+04 | -8.69037435e+03 5.62544636e+03 -1.10552982e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 625.668136251572 2^p V(r_1,...,r_N) = 625.6681362515727 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.06920453e+02 -3.56533786e+02 -6.49228176e+01 | 4.06920453e+02 -3.56533786e+02 -6.49228176e+01 1 -2.70052875e+02 8.01496227e+02 -3.97221898e+02 | -2.70052875e+02 8.01496227e+02 -3.97221898e+02 2 -4.69791860e+01 -5.37134795e+02 6.32028016e+02 | -4.69791860e+01 -5.37134795e+02 6.32028016e+02 3 -8.98883922e+01 9.21723547e+01 -1.69883300e+02 | -8.98883922e+01 9.21723547e+01 -1.69883300e+02 4 4.06920453e+02 -3.56533786e+02 -6.49228176e+01 | 4.06920453e+02 -3.56533786e+02 -6.49228176e+01 5 -2.70052875e+02 8.01496227e+02 -3.97221898e+02 | -2.70052875e+02 8.01496227e+02 -3.97221898e+02 6 -4.69791860e+01 -5.37134795e+02 6.32028016e+02 | -4.69791860e+01 -5.37134795e+02 6.32028016e+02 7 -8.98883922e+01 9.21723547e+01 -1.69883300e+02 | -8.98883922e+01 9.21723547e+01 -1.69883300e+02 8 4.06920453e+02 -3.56533786e+02 -6.49228176e+01 | 4.06920453e+02 -3.56533786e+02 -6.49228176e+01 9 -2.70052875e+02 8.01496227e+02 -3.97221898e+02 | -2.70052875e+02 8.01496227e+02 -3.97221898e+02 10 -4.69791860e+01 -5.37134795e+02 6.32028016e+02 | -4.69791860e+01 -5.37134795e+02 6.32028016e+02 11 -8.98883922e+01 9.21723547e+01 -1.69883300e+02 | -8.98883922e+01 9.21723547e+01 -1.69883300e+02 12 4.06920453e+02 -3.56533786e+02 -6.49228176e+01 | 4.06920453e+02 -3.56533786e+02 -6.49228176e+01 13 -2.70052875e+02 8.01496227e+02 -3.97221898e+02 | -2.70052875e+02 8.01496227e+02 -3.97221898e+02 14 -4.69791860e+01 -5.37134795e+02 6.32028016e+02 | -4.69791860e+01 -5.37134795e+02 6.32028016e+02 15 -8.98883922e+01 9.21723547e+01 -1.69883300e+02 | -8.98883922e+01 9.21723547e+01 -1.69883300e+02 16 4.06920453e+02 -3.56533786e+02 -6.49228176e+01 | 4.06920453e+02 -3.56533786e+02 -6.49228176e+01 17 -2.70052875e+02 8.01496227e+02 -3.97221898e+02 | -2.70052875e+02 8.01496227e+02 -3.97221898e+02 18 -4.69791860e+01 -5.37134795e+02 6.32028016e+02 | -4.69791860e+01 -5.37134795e+02 6.32028016e+02 19 -8.98883922e+01 9.21723547e+01 -1.69883300e+02 | -8.98883922e+01 9.21723547e+01 -1.69883300e+02 20 4.06920453e+02 -3.56533786e+02 -6.49228176e+01 | 4.06920453e+02 -3.56533786e+02 -6.49228176e+01 21 -2.70052875e+02 8.01496227e+02 -3.97221898e+02 | -2.70052875e+02 8.01496227e+02 -3.97221898e+02 22 -4.69791860e+01 -5.37134795e+02 6.32028016e+02 | -4.69791860e+01 -5.37134795e+02 6.32028016e+02 23 -8.98883922e+01 9.21723547e+01 -1.69883300e+02 | -8.98883922e+01 9.21723547e+01 -1.69883300e+02 24 4.06920453e+02 -3.56533786e+02 -6.49228176e+01 | 4.06920453e+02 -3.56533786e+02 -6.49228176e+01 25 -2.70052875e+02 8.01496227e+02 -3.97221898e+02 | -2.70052875e+02 8.01496227e+02 -3.97221898e+02 26 -4.69791860e+01 -5.37134795e+02 6.32028016e+02 | -4.69791860e+01 -5.37134795e+02 6.32028016e+02 27 -8.98883922e+01 9.21723547e+01 -1.69883300e+02 | -8.98883922e+01 9.21723547e+01 -1.69883300e+02 28 4.06920453e+02 -3.56533786e+02 -6.49228176e+01 | 4.06920453e+02 -3.56533786e+02 -6.49228176e+01 29 -2.70052875e+02 8.01496227e+02 -3.97221898e+02 | -2.70052875e+02 8.01496227e+02 -3.97221898e+02 30 -4.69791860e+01 -5.37134795e+02 6.32028016e+02 | -4.69791860e+01 -5.37134795e+02 6.32028016e+02 31 -8.98883922e+01 9.21723547e+01 -1.69883300e+02 | -8.98883922e+01 9.21723547e+01 -1.69883300e+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)) = 1297.101475892916 2^p V(r_1,...,r_N) = 1297.1014758929243 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.80138598e+02 7.22996649e+02 -2.39586824e+02 | -7.80138598e+02 7.22996649e+02 -2.39586824e+02 1 2.09481275e+03 -3.10719232e+02 -1.48694588e+03 | 2.09481275e+03 -3.10719232e+02 -1.48694588e+03 2 2.76457854e+01 1.13640786e+02 1.42891755e+02 | 2.76457854e+01 1.13640786e+02 1.42891755e+02 3 -1.34231994e+03 -5.25918203e+02 1.58364095e+03 | -1.34231994e+03 -5.25918203e+02 1.58364095e+03 4 -7.80138598e+02 7.22996649e+02 -2.39586824e+02 | -7.80138598e+02 7.22996649e+02 -2.39586824e+02 5 2.09481275e+03 -3.10719232e+02 -1.48694588e+03 | 2.09481275e+03 -3.10719232e+02 -1.48694588e+03 6 2.76457854e+01 1.13640786e+02 1.42891755e+02 | 2.76457854e+01 1.13640786e+02 1.42891755e+02 7 -1.34231994e+03 -5.25918203e+02 1.58364095e+03 | -1.34231994e+03 -5.25918203e+02 1.58364095e+03 8 -7.80138598e+02 7.22996649e+02 -2.39586824e+02 | -7.80138598e+02 7.22996649e+02 -2.39586824e+02 9 2.09481275e+03 -3.10719232e+02 -1.48694588e+03 | 2.09481275e+03 -3.10719232e+02 -1.48694588e+03 10 2.76457854e+01 1.13640786e+02 1.42891755e+02 | 2.76457854e+01 1.13640786e+02 1.42891755e+02 11 -1.34231994e+03 -5.25918203e+02 1.58364095e+03 | -1.34231994e+03 -5.25918203e+02 1.58364095e+03 12 -7.80138598e+02 7.22996649e+02 -2.39586824e+02 | -7.80138598e+02 7.22996649e+02 -2.39586824e+02 13 2.09481275e+03 -3.10719232e+02 -1.48694588e+03 | 2.09481275e+03 -3.10719232e+02 -1.48694588e+03 14 2.76457854e+01 1.13640786e+02 1.42891755e+02 | 2.76457854e+01 1.13640786e+02 1.42891755e+02 15 -1.34231994e+03 -5.25918203e+02 1.58364095e+03 | -1.34231994e+03 -5.25918203e+02 1.58364095e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 151.75074891866012 2^p V(r_1,...,r_N) = 151.7507489186599 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.32739065e+02 -2.60856618e+02 -4.08808850e+02 | -1.32739065e+02 -2.60856618e+02 -4.08808850e+02 1 -7.16149324e+01 4.22738578e+01 4.64145905e+01 | -7.16149324e+01 4.22738578e+01 4.64145905e+01 2 3.04348660e+02 -1.79147447e+02 1.39547727e+02 | 3.04348660e+02 -1.79147447e+02 1.39547727e+02 3 -9.99946623e+01 3.97730208e+02 2.22846533e+02 | -9.99946623e+01 3.97730208e+02 2.22846533e+02 4 -1.32739065e+02 -2.60856618e+02 -4.08808850e+02 | -1.32739065e+02 -2.60856618e+02 -4.08808850e+02 5 -7.16149324e+01 4.22738578e+01 4.64145905e+01 | -7.16149324e+01 4.22738578e+01 4.64145905e+01 6 3.04348660e+02 -1.79147447e+02 1.39547727e+02 | 3.04348660e+02 -1.79147447e+02 1.39547727e+02 7 -9.99946623e+01 3.97730208e+02 2.22846533e+02 | -9.99946623e+01 3.97730208e+02 2.22846533e+02 8 -1.32739065e+02 -2.60856618e+02 -4.08808850e+02 | -1.32739065e+02 -2.60856618e+02 -4.08808850e+02 9 -7.16149324e+01 4.22738578e+01 4.64145905e+01 | -7.16149324e+01 4.22738578e+01 4.64145905e+01 10 3.04348660e+02 -1.79147447e+02 1.39547727e+02 | 3.04348660e+02 -1.79147447e+02 1.39547727e+02 11 -9.99946623e+01 3.97730208e+02 2.22846533e+02 | -9.99946623e+01 3.97730208e+02 2.22846533e+02 12 -1.32739065e+02 -2.60856618e+02 -4.08808850e+02 | -1.32739065e+02 -2.60856618e+02 -4.08808850e+02 13 -7.16149324e+01 4.22738578e+01 4.64145905e+01 | -7.16149324e+01 4.22738578e+01 4.64145905e+01 14 3.04348660e+02 -1.79147447e+02 1.39547727e+02 | 3.04348660e+02 -1.79147447e+02 1.39547727e+02 15 -9.99946623e+01 3.97730208e+02 2.22846533e+02 | -9.99946623e+01 3.97730208e+02 2.22846533e+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)) = 57.20528206356062 2^p V(r_1,...,r_N) = 57.205282063560574 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.88245196e+02 -6.51641373e+01 -2.04660595e+02 | 1.88245196e+02 -6.51641373e+01 -2.04660595e+02 1 7.05515301e+01 6.14743476e+01 -1.53420866e+02 | 7.05515301e+01 6.14743476e+01 -1.53420866e+02 2 -9.97093730e+01 -1.02512167e+02 2.44600388e+02 | -9.97093730e+01 -1.02512167e+02 2.44600388e+02 3 -1.59087353e+02 1.06201956e+02 1.13481073e+02 | -1.59087353e+02 1.06201956e+02 1.13481073e+02 4 1.88245196e+02 -6.51641373e+01 -2.04660595e+02 | 1.88245196e+02 -6.51641373e+01 -2.04660595e+02 5 7.05515301e+01 6.14743476e+01 -1.53420866e+02 | 7.05515301e+01 6.14743476e+01 -1.53420866e+02 6 -9.97093730e+01 -1.02512167e+02 2.44600388e+02 | -9.97093730e+01 -1.02512167e+02 2.44600388e+02 7 -1.59087353e+02 1.06201956e+02 1.13481073e+02 | -1.59087353e+02 1.06201956e+02 1.13481073e+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)) = 886.7535445942402 2^p V(r_1,...,r_N) = 886.753544594243 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.34619866e+02 -7.10808432e+02 -6.74191972e+02 | -2.34619866e+02 -7.10808432e+02 -6.74191972e+02 1 1.47571093e+02 5.83898225e+02 6.09723483e+02 | 1.47571093e+02 5.83898225e+02 6.09723483e+02 2 5.02037508e+02 -7.64340004e+02 -4.71877789e+02 | 5.02037508e+02 -7.64340004e+02 -4.71877789e+02 3 -4.14988735e+02 8.91250211e+02 5.36346278e+02 | -4.14988735e+02 8.91250211e+02 5.36346278e+02 4 -2.34619866e+02 -7.10808432e+02 -6.74191972e+02 | -2.34619866e+02 -7.10808432e+02 -6.74191972e+02 5 1.47571093e+02 5.83898225e+02 6.09723483e+02 | 1.47571093e+02 5.83898225e+02 6.09723483e+02 6 5.02037508e+02 -7.64340004e+02 -4.71877789e+02 | 5.02037508e+02 -7.64340004e+02 -4.71877789e+02 7 -4.14988735e+02 8.91250211e+02 5.36346278e+02 | -4.14988735e+02 8.91250211e+02 5.36346278e+02 8 -2.34619866e+02 -7.10808432e+02 -6.74191972e+02 | -2.34619866e+02 -7.10808432e+02 -6.74191972e+02 9 1.47571093e+02 5.83898225e+02 6.09723483e+02 | 1.47571093e+02 5.83898225e+02 6.09723483e+02 10 5.02037508e+02 -7.64340004e+02 -4.71877789e+02 | 5.02037508e+02 -7.64340004e+02 -4.71877789e+02 11 -4.14988735e+02 8.91250211e+02 5.36346278e+02 | -4.14988735e+02 8.91250211e+02 5.36346278e+02 12 -2.34619866e+02 -7.10808432e+02 -6.74191972e+02 | -2.34619866e+02 -7.10808432e+02 -6.74191972e+02 13 1.47571093e+02 5.83898225e+02 6.09723483e+02 | 1.47571093e+02 5.83898225e+02 6.09723483e+02 14 5.02037508e+02 -7.64340004e+02 -4.71877789e+02 | 5.02037508e+02 -7.64340004e+02 -4.71877789e+02 15 -4.14988735e+02 8.91250211e+02 5.36346278e+02 | -4.14988735e+02 8.91250211e+02 5.36346278e+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)) = 17.655145269781396 2^p V(r_1,...,r_N) = 17.65514526978141 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.58549500e+01 1.67398015e+01 -1.00421792e+02 | -8.58549500e+01 1.67398015e+01 -1.00421792e+02 1 2.91683055e+01 -8.03627108e+01 -8.01323747e+01 | 2.91683055e+01 -8.03627108e+01 -8.01323747e+01 2 1.84948703e+02 1.85487831e+02 1.55500996e+02 | 1.84948703e+02 1.85487831e+02 1.55500996e+02 3 -1.28262059e+02 -1.21864921e+02 2.50531706e+01 | -1.28262059e+02 -1.21864921e+02 2.50531706e+01 4 -8.58549500e+01 1.67398015e+01 -1.00421792e+02 | -8.58549500e+01 1.67398015e+01 -1.00421792e+02 5 2.91683055e+01 -8.03627108e+01 -8.01323747e+01 | 2.91683055e+01 -8.03627108e+01 -8.01323747e+01 6 1.84948703e+02 1.85487831e+02 1.55500996e+02 | 1.84948703e+02 1.85487831e+02 1.55500996e+02 7 -1.28262059e+02 -1.21864921e+02 2.50531706e+01 | -1.28262059e+02 -1.21864921e+02 2.50531706e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -53.23042836320678 2^p V(r_1,...,r_N) = -53.230428363206805 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.17120089e+01 -9.62408271e+00 3.95919212e+01 | -4.17120089e+01 -9.62408271e+00 3.95919212e+01 1 2.40562631e+01 2.14193166e+01 -1.80643459e+01 | 2.40562631e+01 2.14193166e+01 -1.80643459e+01 2 4.86229269e+01 -2.37180739e+01 -4.05408502e+01 | 4.86229269e+01 -2.37180739e+01 -4.05408502e+01 3 -3.09671811e+01 1.19228400e+01 1.90132749e+01 | -3.09671811e+01 1.19228400e+01 1.90132749e+01 4 -4.17120089e+01 -9.62408271e+00 3.95919212e+01 | -4.17120089e+01 -9.62408271e+00 3.95919212e+01 5 2.40562631e+01 2.14193166e+01 -1.80643459e+01 | 2.40562631e+01 2.14193166e+01 -1.80643459e+01 6 4.86229269e+01 -2.37180739e+01 -4.05408502e+01 | 4.86229269e+01 -2.37180739e+01 -4.05408502e+01 7 -3.09671811e+01 1.19228400e+01 1.90132749e+01 | -3.09671811e+01 1.19228400e+01 1.90132749e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 472901.6096897423 2^p V(r_1,...,r_N) = 472901.6096897354 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.10801430e+04 3.33289917e+04 -4.52221631e+04 | -6.10801430e+04 3.33289917e+04 -4.52221631e+04 1 4.66032275e+04 -1.22430825e+05 -1.15178410e+05 | 4.66032275e+04 -1.22430825e+05 -1.15178410e+05 2 6.44074831e+04 1.39242942e+05 1.41978531e+05 | 6.44074831e+04 1.39242942e+05 1.41978531e+05 3 -4.99305676e+04 -5.01411084e+04 1.84220424e+04 | -4.99305676e+04 -5.01411084e+04 1.84220424e+04 4 -6.10801430e+04 3.33289917e+04 -4.52221631e+04 | -6.10801430e+04 3.33289917e+04 -4.52221631e+04 5 4.66032275e+04 -1.22430825e+05 -1.15178410e+05 | 4.66032275e+04 -1.22430825e+05 -1.15178410e+05 6 6.44074831e+04 1.39242942e+05 1.41978531e+05 | 6.44074831e+04 1.39242942e+05 1.41978531e+05 7 -4.99305676e+04 -5.01411084e+04 1.84220424e+04 | -4.99305676e+04 -5.01411084e+04 1.84220424e+04 8 -6.10801430e+04 3.33289917e+04 -4.52221631e+04 | -6.10801430e+04 3.33289917e+04 -4.52221631e+04 9 4.66032275e+04 -1.22430825e+05 -1.15178410e+05 | 4.66032275e+04 -1.22430825e+05 -1.15178410e+05 10 6.44074831e+04 1.39242942e+05 1.41978531e+05 | 6.44074831e+04 1.39242942e+05 1.41978531e+05 11 -4.99305676e+04 -5.01411084e+04 1.84220424e+04 | -4.99305676e+04 -5.01411084e+04 1.84220424e+04 12 -6.10801430e+04 3.33289917e+04 -4.52221631e+04 | -6.10801430e+04 3.33289917e+04 -4.52221631e+04 13 4.66032275e+04 -1.22430825e+05 -1.15178410e+05 | 4.66032275e+04 -1.22430825e+05 -1.15178410e+05 14 6.44074831e+04 1.39242942e+05 1.41978531e+05 | 6.44074831e+04 1.39242942e+05 1.41978531e+05 15 -4.99305676e+04 -5.01411084e+04 1.84220424e+04 | -4.99305676e+04 -5.01411084e+04 1.84220424e+04 16 -6.10801430e+04 3.33289917e+04 -4.52221631e+04 | -6.10801430e+04 3.33289917e+04 -4.52221631e+04 17 4.66032275e+04 -1.22430825e+05 -1.15178410e+05 | 4.66032275e+04 -1.22430825e+05 -1.15178410e+05 18 6.44074831e+04 1.39242942e+05 1.41978531e+05 | 6.44074831e+04 1.39242942e+05 1.41978531e+05 19 -4.99305676e+04 -5.01411084e+04 1.84220424e+04 | -4.99305676e+04 -5.01411084e+04 1.84220424e+04 20 -6.10801430e+04 3.33289917e+04 -4.52221631e+04 | -6.10801430e+04 3.33289917e+04 -4.52221631e+04 21 4.66032275e+04 -1.22430825e+05 -1.15178410e+05 | 4.66032275e+04 -1.22430825e+05 -1.15178410e+05 22 6.44074831e+04 1.39242942e+05 1.41978531e+05 | 6.44074831e+04 1.39242942e+05 1.41978531e+05 23 -4.99305676e+04 -5.01411084e+04 1.84220424e+04 | -4.99305676e+04 -5.01411084e+04 1.84220424e+04 24 -6.10801430e+04 3.33289917e+04 -4.52221631e+04 | -6.10801430e+04 3.33289917e+04 -4.52221631e+04 25 4.66032275e+04 -1.22430825e+05 -1.15178410e+05 | 4.66032275e+04 -1.22430825e+05 -1.15178410e+05 26 6.44074831e+04 1.39242942e+05 1.41978531e+05 | 6.44074831e+04 1.39242942e+05 1.41978531e+05 27 -4.99305676e+04 -5.01411084e+04 1.84220424e+04 | -4.99305676e+04 -5.01411084e+04 1.84220424e+04 28 -6.10801430e+04 3.33289917e+04 -4.52221631e+04 | -6.10801430e+04 3.33289917e+04 -4.52221631e+04 29 4.66032275e+04 -1.22430825e+05 -1.15178410e+05 | 4.66032275e+04 -1.22430825e+05 -1.15178410e+05 30 6.44074831e+04 1.39242942e+05 1.41978531e+05 | 6.44074831e+04 1.39242942e+05 1.41978531e+05 31 -4.99305676e+04 -5.01411084e+04 1.84220424e+04 | -4.99305676e+04 -5.01411084e+04 1.84220424e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 286018.9782529683 2^p V(r_1,...,r_N) = 286018.97825296916 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.34701628e+05 -3.40109082e+04 -1.54216029e+05 | -1.34701628e+05 -3.40109082e+04 -1.54216029e+05 1 6.33472492e+04 3.59218542e+04 -8.86788392e+04 | 6.33472492e+04 3.59218542e+04 -8.86788392e+04 2 1.79445779e+05 -7.88356816e+04 1.62321063e+05 | 1.79445779e+05 -7.88356816e+04 1.62321063e+05 3 -1.08091400e+05 7.69247357e+04 8.05738051e+04 | -1.08091400e+05 7.69247357e+04 8.05738051e+04 4 -1.34701628e+05 -3.40109082e+04 -1.54216029e+05 | -1.34701628e+05 -3.40109082e+04 -1.54216029e+05 5 6.33472492e+04 3.59218542e+04 -8.86788392e+04 | 6.33472492e+04 3.59218542e+04 -8.86788392e+04 6 1.79445779e+05 -7.88356816e+04 1.62321063e+05 | 1.79445779e+05 -7.88356816e+04 1.62321063e+05 7 -1.08091400e+05 7.69247357e+04 8.05738051e+04 | -1.08091400e+05 7.69247357e+04 8.05738051e+04 8 -1.34701628e+05 -3.40109082e+04 -1.54216029e+05 | -1.34701628e+05 -3.40109082e+04 -1.54216029e+05 9 6.33472492e+04 3.59218542e+04 -8.86788392e+04 | 6.33472492e+04 3.59218542e+04 -8.86788392e+04 10 1.79445779e+05 -7.88356816e+04 1.62321063e+05 | 1.79445779e+05 -7.88356816e+04 1.62321063e+05 11 -1.08091400e+05 7.69247357e+04 8.05738051e+04 | -1.08091400e+05 7.69247357e+04 8.05738051e+04 12 -1.34701628e+05 -3.40109082e+04 -1.54216029e+05 | -1.34701628e+05 -3.40109082e+04 -1.54216029e+05 13 6.33472492e+04 3.59218542e+04 -8.86788392e+04 | 6.33472492e+04 3.59218542e+04 -8.86788392e+04 14 1.79445779e+05 -7.88356816e+04 1.62321063e+05 | 1.79445779e+05 -7.88356816e+04 1.62321063e+05 15 -1.08091400e+05 7.69247357e+04 8.05738051e+04 | -1.08091400e+05 7.69247357e+04 8.05738051e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 60566.54611056938 2^p V(r_1,...,r_N) = 60566.54611056865 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.82389408e+03 -1.29166421e+04 -6.59809633e+03 | -5.82389408e+03 -1.29166421e+04 -6.59809633e+03 1 -1.32112156e+04 1.14679474e+04 1.19099843e+04 | -1.32112156e+04 1.14679474e+04 1.19099843e+04 2 5.53549408e+03 -9.86686222e+03 9.95135125e+03 | 5.53549408e+03 -9.86686222e+03 9.95135125e+03 3 1.34996156e+04 1.13155569e+04 -1.52632392e+04 | 1.34996156e+04 1.13155569e+04 -1.52632392e+04 4 -5.82389408e+03 -1.29166421e+04 -6.59809633e+03 | -5.82389408e+03 -1.29166421e+04 -6.59809633e+03 5 -1.32112156e+04 1.14679474e+04 1.19099843e+04 | -1.32112156e+04 1.14679474e+04 1.19099843e+04 6 5.53549408e+03 -9.86686222e+03 9.95135125e+03 | 5.53549408e+03 -9.86686222e+03 9.95135125e+03 7 1.34996156e+04 1.13155569e+04 -1.52632392e+04 | 1.34996156e+04 1.13155569e+04 -1.52632392e+04 8 -5.82389408e+03 -1.29166421e+04 -6.59809633e+03 | -5.82389408e+03 -1.29166421e+04 -6.59809633e+03 9 -1.32112156e+04 1.14679474e+04 1.19099843e+04 | -1.32112156e+04 1.14679474e+04 1.19099843e+04 10 5.53549408e+03 -9.86686222e+03 9.95135125e+03 | 5.53549408e+03 -9.86686222e+03 9.95135125e+03 11 1.34996156e+04 1.13155569e+04 -1.52632392e+04 | 1.34996156e+04 1.13155569e+04 -1.52632392e+04 12 -5.82389408e+03 -1.29166421e+04 -6.59809633e+03 | -5.82389408e+03 -1.29166421e+04 -6.59809633e+03 13 -1.32112156e+04 1.14679474e+04 1.19099843e+04 | -1.32112156e+04 1.14679474e+04 1.19099843e+04 14 5.53549408e+03 -9.86686222e+03 9.95135125e+03 | 5.53549408e+03 -9.86686222e+03 9.95135125e+03 15 1.34996156e+04 1.13155569e+04 -1.52632392e+04 | 1.34996156e+04 1.13155569e+04 -1.52632392e+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)) = 107651.0592061884 2^p V(r_1,...,r_N) = 107651.05920618845 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.34653098e+05 -6.64210953e+04 -7.18168581e+04 | 1.34653098e+05 -6.64210953e+04 -7.18168581e+04 1 -9.12146740e+04 9.45022235e+04 -1.06432931e+05 | -9.12146740e+04 9.45022235e+04 -1.06432931e+05 2 -7.97180085e+04 -6.68338399e+04 1.29753567e+05 | -7.97180085e+04 -6.68338399e+04 1.29753567e+05 3 3.62795847e+04 3.87527116e+04 4.84962219e+04 | 3.62795847e+04 3.87527116e+04 4.84962219e+04 4 1.34653098e+05 -6.64210953e+04 -7.18168581e+04 | 1.34653098e+05 -6.64210953e+04 -7.18168581e+04 5 -9.12146740e+04 9.45022235e+04 -1.06432931e+05 | -9.12146740e+04 9.45022235e+04 -1.06432931e+05 6 -7.97180085e+04 -6.68338399e+04 1.29753567e+05 | -7.97180085e+04 -6.68338399e+04 1.29753567e+05 7 3.62795847e+04 3.87527116e+04 4.84962219e+04 | 3.62795847e+04 3.87527116e+04 4.84962219e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 189866.08492106575 2^p V(r_1,...,r_N) = 189866.08492106613 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.00498260e+04 1.13889816e+04 -3.23335627e+04 | -9.00498260e+04 1.13889816e+04 -3.23335627e+04 1 6.08493295e+04 -1.95008639e+04 -3.23716517e+04 | 6.08493295e+04 -1.95008639e+04 -3.23716517e+04 2 8.50803108e+04 -2.85115719e+04 5.20026989e+04 | 8.50803108e+04 -2.85115719e+04 5.20026989e+04 3 -5.58798144e+04 3.66234543e+04 1.27025156e+04 | -5.58798144e+04 3.66234543e+04 1.27025156e+04 4 -9.00498260e+04 1.13889816e+04 -3.23335627e+04 | -9.00498260e+04 1.13889816e+04 -3.23335627e+04 5 6.08493295e+04 -1.95008639e+04 -3.23716517e+04 | 6.08493295e+04 -1.95008639e+04 -3.23716517e+04 6 8.50803108e+04 -2.85115719e+04 5.20026989e+04 | 8.50803108e+04 -2.85115719e+04 5.20026989e+04 7 -5.58798144e+04 3.66234543e+04 1.27025156e+04 | -5.58798144e+04 3.66234543e+04 1.27025156e+04 8 -9.00498260e+04 1.13889816e+04 -3.23335627e+04 | -9.00498260e+04 1.13889816e+04 -3.23335627e+04 9 6.08493295e+04 -1.95008639e+04 -3.23716517e+04 | 6.08493295e+04 -1.95008639e+04 -3.23716517e+04 10 8.50803108e+04 -2.85115719e+04 5.20026989e+04 | 8.50803108e+04 -2.85115719e+04 5.20026989e+04 11 -5.58798144e+04 3.66234543e+04 1.27025156e+04 | -5.58798144e+04 3.66234543e+04 1.27025156e+04 12 -9.00498260e+04 1.13889816e+04 -3.23335627e+04 | -9.00498260e+04 1.13889816e+04 -3.23335627e+04 13 6.08493295e+04 -1.95008639e+04 -3.23716517e+04 | 6.08493295e+04 -1.95008639e+04 -3.23716517e+04 14 8.50803108e+04 -2.85115719e+04 5.20026989e+04 | 8.50803108e+04 -2.85115719e+04 5.20026989e+04 15 -5.58798144e+04 3.66234543e+04 1.27025156e+04 | -5.58798144e+04 3.66234543e+04 1.27025156e+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)) = 47957.56151026082 2^p V(r_1,...,r_N) = 47957.561510260806 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.11445789e+04 8.06498806e+03 -2.47503006e+04 | -2.11445789e+04 8.06498806e+03 -2.47503006e+04 1 3.86128025e+04 -5.65671591e+03 -3.72188898e+04 | 3.86128025e+04 -5.65671591e+03 -3.72188898e+04 2 3.90827865e+04 2.94071525e+04 1.76740291e+04 | 3.90827865e+04 2.94071525e+04 1.76740291e+04 3 -5.65510101e+04 -3.18154246e+04 4.42951612e+04 | -5.65510101e+04 -3.18154246e+04 4.42951612e+04 4 -2.11445789e+04 8.06498806e+03 -2.47503006e+04 | -2.11445789e+04 8.06498806e+03 -2.47503006e+04 5 3.86128025e+04 -5.65671591e+03 -3.72188898e+04 | 3.86128025e+04 -5.65671591e+03 -3.72188898e+04 6 3.90827865e+04 2.94071525e+04 1.76740291e+04 | 3.90827865e+04 2.94071525e+04 1.76740291e+04 7 -5.65510101e+04 -3.18154246e+04 4.42951612e+04 | -5.65510101e+04 -3.18154246e+04 4.42951612e+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)) = 27224.273454560684 2^p V(r_1,...,r_N) = 27224.27345456072 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.54859413e+04 -1.60847848e+04 2.25812583e+04 | -2.54859413e+04 -1.60847848e+04 2.25812583e+04 1 1.80332458e+04 8.06399728e+03 -3.76295842e+03 | 1.80332458e+04 8.06399728e+03 -3.76295842e+03 2 2.22356566e+04 -1.24334933e+04 -1.31951454e+04 | 2.22356566e+04 -1.24334933e+04 -1.31951454e+04 3 -1.47829611e+04 2.04542808e+04 -5.62315443e+03 | -1.47829611e+04 2.04542808e+04 -5.62315443e+03 4 -2.54859413e+04 -1.60847848e+04 2.25812583e+04 | -2.54859413e+04 -1.60847848e+04 2.25812583e+04 5 1.80332458e+04 8.06399728e+03 -3.76295842e+03 | 1.80332458e+04 8.06399728e+03 -3.76295842e+03 6 2.22356566e+04 -1.24334933e+04 -1.31951454e+04 | 2.22356566e+04 -1.24334933e+04 -1.31951454e+04 7 -1.47829611e+04 2.04542808e+04 -5.62315443e+03 | -1.47829611e+04 2.04542808e+04 -5.62315443e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 21758.507750167595 2^p V(r_1,...,r_N) = 21758.507750167522 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.58120572e+03 3.68307470e+03 -4.48062240e+03 | -2.58120572e+03 3.68307470e+03 -4.48062240e+03 1 2.29235698e+03 -1.38848763e+03 -1.75729610e+03 | 2.29235698e+03 -1.38848763e+03 -1.75729610e+03 2 6.80369938e+03 6.11701570e+03 1.90987805e+03 | 6.80369938e+03 6.11701570e+03 1.90987805e+03 3 -6.51485063e+03 -8.41160277e+03 4.32804045e+03 | -6.51485063e+03 -8.41160277e+03 4.32804045e+03 4 -2.58120572e+03 3.68307470e+03 -4.48062240e+03 | -2.58120572e+03 3.68307470e+03 -4.48062240e+03 5 2.29235698e+03 -1.38848763e+03 -1.75729610e+03 | 2.29235698e+03 -1.38848763e+03 -1.75729610e+03 6 6.80369938e+03 6.11701570e+03 1.90987805e+03 | 6.80369938e+03 6.11701570e+03 1.90987805e+03 7 -6.51485063e+03 -8.41160277e+03 4.32804045e+03 | -6.51485063e+03 -8.41160277e+03 4.32804045e+03 8 -2.58120572e+03 3.68307470e+03 -4.48062240e+03 | -2.58120572e+03 3.68307470e+03 -4.48062240e+03 9 2.29235698e+03 -1.38848763e+03 -1.75729610e+03 | 2.29235698e+03 -1.38848763e+03 -1.75729610e+03 10 6.80369938e+03 6.11701570e+03 1.90987805e+03 | 6.80369938e+03 6.11701570e+03 1.90987805e+03 11 -6.51485063e+03 -8.41160277e+03 4.32804045e+03 | -6.51485063e+03 -8.41160277e+03 4.32804045e+03 12 -2.58120572e+03 3.68307470e+03 -4.48062240e+03 | -2.58120572e+03 3.68307470e+03 -4.48062240e+03 13 2.29235698e+03 -1.38848763e+03 -1.75729610e+03 | 2.29235698e+03 -1.38848763e+03 -1.75729610e+03 14 6.80369938e+03 6.11701570e+03 1.90987805e+03 | 6.80369938e+03 6.11701570e+03 1.90987805e+03 15 -6.51485063e+03 -8.41160277e+03 4.32804045e+03 | -6.51485063e+03 -8.41160277e+03 4.32804045e+03 16 -2.58120572e+03 3.68307470e+03 -4.48062240e+03 | -2.58120572e+03 3.68307470e+03 -4.48062240e+03 17 2.29235698e+03 -1.38848763e+03 -1.75729610e+03 | 2.29235698e+03 -1.38848763e+03 -1.75729610e+03 18 6.80369938e+03 6.11701570e+03 1.90987805e+03 | 6.80369938e+03 6.11701570e+03 1.90987805e+03 19 -6.51485063e+03 -8.41160277e+03 4.32804045e+03 | -6.51485063e+03 -8.41160277e+03 4.32804045e+03 20 -2.58120572e+03 3.68307470e+03 -4.48062240e+03 | -2.58120572e+03 3.68307470e+03 -4.48062240e+03 21 2.29235698e+03 -1.38848763e+03 -1.75729610e+03 | 2.29235698e+03 -1.38848763e+03 -1.75729610e+03 22 6.80369938e+03 6.11701570e+03 1.90987805e+03 | 6.80369938e+03 6.11701570e+03 1.90987805e+03 23 -6.51485063e+03 -8.41160277e+03 4.32804045e+03 | -6.51485063e+03 -8.41160277e+03 4.32804045e+03 24 -2.58120572e+03 3.68307470e+03 -4.48062240e+03 | -2.58120572e+03 3.68307470e+03 -4.48062240e+03 25 2.29235698e+03 -1.38848763e+03 -1.75729610e+03 | 2.29235698e+03 -1.38848763e+03 -1.75729610e+03 26 6.80369938e+03 6.11701570e+03 1.90987805e+03 | 6.80369938e+03 6.11701570e+03 1.90987805e+03 27 -6.51485063e+03 -8.41160277e+03 4.32804045e+03 | -6.51485063e+03 -8.41160277e+03 4.32804045e+03 28 -2.58120572e+03 3.68307470e+03 -4.48062240e+03 | -2.58120572e+03 3.68307470e+03 -4.48062240e+03 29 2.29235698e+03 -1.38848763e+03 -1.75729610e+03 | 2.29235698e+03 -1.38848763e+03 -1.75729610e+03 30 6.80369938e+03 6.11701570e+03 1.90987805e+03 | 6.80369938e+03 6.11701570e+03 1.90987805e+03 31 -6.51485063e+03 -8.41160277e+03 4.32804045e+03 | -6.51485063e+03 -8.41160277e+03 4.32804045e+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)) = 6625.015420814972 2^p V(r_1,...,r_N) = 6625.015420814987 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.63034434e+03 6.11847694e+02 -2.47445398e+03 | 1.63034434e+03 6.11847694e+02 -2.47445398e+03 1 -4.03218746e+02 9.03275043e+02 -2.01454844e+03 | -4.03218746e+02 9.03275043e+02 -2.01454844e+03 2 1.05158257e+03 1.27396132e+03 2.34724380e+03 | 1.05158257e+03 1.27396132e+03 2.34724380e+03 3 -2.27870816e+03 -2.78908406e+03 2.14175862e+03 | -2.27870816e+03 -2.78908406e+03 2.14175862e+03 4 1.63034434e+03 6.11847694e+02 -2.47445398e+03 | 1.63034434e+03 6.11847694e+02 -2.47445398e+03 5 -4.03218746e+02 9.03275043e+02 -2.01454844e+03 | -4.03218746e+02 9.03275043e+02 -2.01454844e+03 6 1.05158257e+03 1.27396132e+03 2.34724380e+03 | 1.05158257e+03 1.27396132e+03 2.34724380e+03 7 -2.27870816e+03 -2.78908406e+03 2.14175862e+03 | -2.27870816e+03 -2.78908406e+03 2.14175862e+03 8 1.63034434e+03 6.11847694e+02 -2.47445398e+03 | 1.63034434e+03 6.11847694e+02 -2.47445398e+03 9 -4.03218746e+02 9.03275043e+02 -2.01454844e+03 | -4.03218746e+02 9.03275043e+02 -2.01454844e+03 10 1.05158257e+03 1.27396132e+03 2.34724380e+03 | 1.05158257e+03 1.27396132e+03 2.34724380e+03 11 -2.27870816e+03 -2.78908406e+03 2.14175862e+03 | -2.27870816e+03 -2.78908406e+03 2.14175862e+03 12 1.63034434e+03 6.11847694e+02 -2.47445398e+03 | 1.63034434e+03 6.11847694e+02 -2.47445398e+03 13 -4.03218746e+02 9.03275043e+02 -2.01454844e+03 | -4.03218746e+02 9.03275043e+02 -2.01454844e+03 14 1.05158257e+03 1.27396132e+03 2.34724380e+03 | 1.05158257e+03 1.27396132e+03 2.34724380e+03 15 -2.27870816e+03 -2.78908406e+03 2.14175862e+03 | -2.27870816e+03 -2.78908406e+03 2.14175862e+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)) = 5215.7503590773085 2^p V(r_1,...,r_N) = 5215.750359077325 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.03990509e+03 -1.62606917e+03 -1.03751796e+03 | 2.03990509e+03 -1.62606917e+03 -1.03751796e+03 1 -2.02927378e+02 2.63174388e+03 -1.36375759e+03 | -2.02927378e+02 2.63174388e+03 -1.36375759e+03 2 -1.01775386e+03 -1.93432462e+03 1.91262462e+03 | -1.01775386e+03 -1.93432462e+03 1.91262462e+03 3 -8.19223854e+02 9.28649900e+02 4.88650930e+02 | -8.19223854e+02 9.28649900e+02 4.88650930e+02 4 2.03990509e+03 -1.62606917e+03 -1.03751796e+03 | 2.03990509e+03 -1.62606917e+03 -1.03751796e+03 5 -2.02927378e+02 2.63174388e+03 -1.36375759e+03 | -2.02927378e+02 2.63174388e+03 -1.36375759e+03 6 -1.01775386e+03 -1.93432462e+03 1.91262462e+03 | -1.01775386e+03 -1.93432462e+03 1.91262462e+03 7 -8.19223854e+02 9.28649900e+02 4.88650930e+02 | -8.19223854e+02 9.28649900e+02 4.88650930e+02 8 2.03990509e+03 -1.62606917e+03 -1.03751796e+03 | 2.03990509e+03 -1.62606917e+03 -1.03751796e+03 9 -2.02927378e+02 2.63174388e+03 -1.36375759e+03 | -2.02927378e+02 2.63174388e+03 -1.36375759e+03 10 -1.01775386e+03 -1.93432462e+03 1.91262462e+03 | -1.01775386e+03 -1.93432462e+03 1.91262462e+03 11 -8.19223854e+02 9.28649900e+02 4.88650930e+02 | -8.19223854e+02 9.28649900e+02 4.88650930e+02 12 2.03990509e+03 -1.62606917e+03 -1.03751796e+03 | 2.03990509e+03 -1.62606917e+03 -1.03751796e+03 13 -2.02927378e+02 2.63174388e+03 -1.36375759e+03 | -2.02927378e+02 2.63174388e+03 -1.36375759e+03 14 -1.01775386e+03 -1.93432462e+03 1.91262462e+03 | -1.01775386e+03 -1.93432462e+03 1.91262462e+03 15 -8.19223854e+02 9.28649900e+02 4.88650930e+02 | -8.19223854e+02 9.28649900e+02 4.88650930e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 3439.697407516115 2^p V(r_1,...,r_N) = 3439.697407516111 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.97063360e+02 -5.52817653e+03 -5.06350145e+03 | -3.97063360e+02 -5.52817653e+03 -5.06350145e+03 1 -3.24533200e+01 1.57131556e+03 -1.31799737e+03 | -3.24533200e+01 1.57131556e+03 -1.31799737e+03 2 1.33939037e+03 -1.66917108e+03 1.24467667e+03 | 1.33939037e+03 -1.66917108e+03 1.24467667e+03 3 -9.09873686e+02 5.62603204e+03 5.13682215e+03 | -9.09873686e+02 5.62603204e+03 5.13682215e+03 4 -3.97063360e+02 -5.52817653e+03 -5.06350145e+03 | -3.97063360e+02 -5.52817653e+03 -5.06350145e+03 5 -3.24533200e+01 1.57131556e+03 -1.31799737e+03 | -3.24533200e+01 1.57131556e+03 -1.31799737e+03 6 1.33939037e+03 -1.66917108e+03 1.24467667e+03 | 1.33939037e+03 -1.66917108e+03 1.24467667e+03 7 -9.09873686e+02 5.62603204e+03 5.13682215e+03 | -9.09873686e+02 5.62603204e+03 5.13682215e+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)) = 18052.624667164735 2^p V(r_1,...,r_N) = 18052.624667164695 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.92367999e+03 -9.51191109e+03 -4.71780296e+02 | -8.92367999e+03 -9.51191109e+03 -4.71780296e+02 1 1.36756495e+04 7.59170322e+03 -7.43139107e+03 | 1.36756495e+04 7.59170322e+03 -7.43139107e+03 2 6.47547805e+03 5.20538328e+03 1.31351560e+03 | 6.47547805e+03 5.20538328e+03 1.31351560e+03 3 -1.12274475e+04 -3.28517542e+03 6.58965577e+03 | -1.12274475e+04 -3.28517542e+03 6.58965577e+03 4 -8.92367999e+03 -9.51191109e+03 -4.71780296e+02 | -8.92367999e+03 -9.51191109e+03 -4.71780296e+02 5 1.36756495e+04 7.59170322e+03 -7.43139107e+03 | 1.36756495e+04 7.59170322e+03 -7.43139107e+03 6 6.47547805e+03 5.20538328e+03 1.31351560e+03 | 6.47547805e+03 5.20538328e+03 1.31351560e+03 7 -1.12274475e+04 -3.28517542e+03 6.58965577e+03 | -1.12274475e+04 -3.28517542e+03 6.58965577e+03 8 -8.92367999e+03 -9.51191109e+03 -4.71780296e+02 | -8.92367999e+03 -9.51191109e+03 -4.71780296e+02 9 1.36756495e+04 7.59170322e+03 -7.43139107e+03 | 1.36756495e+04 7.59170322e+03 -7.43139107e+03 10 6.47547805e+03 5.20538328e+03 1.31351560e+03 | 6.47547805e+03 5.20538328e+03 1.31351560e+03 11 -1.12274475e+04 -3.28517542e+03 6.58965577e+03 | -1.12274475e+04 -3.28517542e+03 6.58965577e+03 12 -8.92367999e+03 -9.51191109e+03 -4.71780296e+02 | -8.92367999e+03 -9.51191109e+03 -4.71780296e+02 13 1.36756495e+04 7.59170322e+03 -7.43139107e+03 | 1.36756495e+04 7.59170322e+03 -7.43139107e+03 14 6.47547805e+03 5.20538328e+03 1.31351560e+03 | 6.47547805e+03 5.20538328e+03 1.31351560e+03 15 -1.12274475e+04 -3.28517542e+03 6.58965577e+03 | -1.12274475e+04 -3.28517542e+03 6.58965577e+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)) = 1339.504698688807 2^p V(r_1,...,r_N) = 1339.5046986888076 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.60748457e+03 -1.17886550e+03 -4.55772573e+02 | -1.60748457e+03 -1.17886550e+03 -4.55772573e+02 1 1.62027652e+03 1.28408674e+03 -5.53865507e+02 | 1.62027652e+03 1.28408674e+03 -5.53865507e+02 2 1.26218510e+03 -5.80836617e+02 5.99727036e+02 | 1.26218510e+03 -5.80836617e+02 5.99727036e+02 3 -1.27497705e+03 4.75615377e+02 4.09911044e+02 | -1.27497705e+03 4.75615377e+02 4.09911044e+02 4 -1.60748457e+03 -1.17886550e+03 -4.55772573e+02 | -1.60748457e+03 -1.17886550e+03 -4.55772573e+02 5 1.62027652e+03 1.28408674e+03 -5.53865507e+02 | 1.62027652e+03 1.28408674e+03 -5.53865507e+02 6 1.26218510e+03 -5.80836617e+02 5.99727036e+02 | 1.26218510e+03 -5.80836617e+02 5.99727036e+02 7 -1.27497705e+03 4.75615377e+02 4.09911044e+02 | -1.27497705e+03 4.75615377e+02 4.09911044e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 6942.379014487683 2^p V(r_1,...,r_N) = 6942.379014487687 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.29464990e+04 -3.54163800e+03 1.02622486e+04 | -1.29464990e+04 -3.54163800e+03 1.02622486e+04 1 3.99092725e+03 2.06458898e+03 -2.44694766e+03 | 3.99092725e+03 2.06458898e+03 -2.44694766e+03 2 1.39446641e+04 -7.61797380e+02 -9.62592972e+03 | 1.39446641e+04 -7.61797380e+02 -9.62592972e+03 3 -4.98909236e+03 2.23884640e+03 1.81062882e+03 | -4.98909236e+03 2.23884640e+03 1.81062882e+03 4 -1.29464990e+04 -3.54163800e+03 1.02622486e+04 | -1.29464990e+04 -3.54163800e+03 1.02622486e+04 5 3.99092725e+03 2.06458898e+03 -2.44694766e+03 | 3.99092725e+03 2.06458898e+03 -2.44694766e+03 6 1.39446641e+04 -7.61797380e+02 -9.62592972e+03 | 1.39446641e+04 -7.61797380e+02 -9.62592972e+03 7 -4.98909236e+03 2.23884640e+03 1.81062882e+03 | -4.98909236e+03 2.23884640e+03 1.81062882e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 75905.02492327166 2^p V(r_1,...,r_N) = 75905.02492327653 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.79050382e+03 -9.27370161e+03 2.95192245e+03 | -3.79050382e+03 -9.27370161e+03 2.95192245e+03 1 4.75359194e+03 6.85694561e+03 -1.39032000e+04 | 4.75359194e+03 6.85694561e+03 -1.39032000e+04 2 5.17900878e+03 -6.75008366e+03 9.18506403e+03 | 5.17900878e+03 -6.75008366e+03 9.18506403e+03 3 -6.14209690e+03 9.16683966e+03 1.76621351e+03 | -6.14209690e+03 9.16683966e+03 1.76621351e+03 4 -3.79050382e+03 -9.27370161e+03 2.95192245e+03 | -3.79050382e+03 -9.27370161e+03 2.95192245e+03 5 4.75359194e+03 6.85694561e+03 -1.39032000e+04 | 4.75359194e+03 6.85694561e+03 -1.39032000e+04 6 5.17900878e+03 -6.75008366e+03 9.18506403e+03 | 5.17900878e+03 -6.75008366e+03 9.18506403e+03 7 -6.14209690e+03 9.16683966e+03 1.76621351e+03 | -6.14209690e+03 9.16683966e+03 1.76621351e+03 8 -3.79050382e+03 -9.27370161e+03 2.95192245e+03 | -3.79050382e+03 -9.27370161e+03 2.95192245e+03 9 4.75359194e+03 6.85694561e+03 -1.39032000e+04 | 4.75359194e+03 6.85694561e+03 -1.39032000e+04 10 5.17900878e+03 -6.75008366e+03 9.18506403e+03 | 5.17900878e+03 -6.75008366e+03 9.18506403e+03 11 -6.14209690e+03 9.16683966e+03 1.76621351e+03 | -6.14209690e+03 9.16683966e+03 1.76621351e+03 12 -3.79050382e+03 -9.27370161e+03 2.95192245e+03 | -3.79050382e+03 -9.27370161e+03 2.95192245e+03 13 4.75359194e+03 6.85694561e+03 -1.39032000e+04 | 4.75359194e+03 6.85694561e+03 -1.39032000e+04 14 5.17900878e+03 -6.75008366e+03 9.18506403e+03 | 5.17900878e+03 -6.75008366e+03 9.18506403e+03 15 -6.14209690e+03 9.16683966e+03 1.76621351e+03 | -6.14209690e+03 9.16683966e+03 1.76621351e+03 16 -3.79050382e+03 -9.27370161e+03 2.95192245e+03 | -3.79050382e+03 -9.27370161e+03 2.95192245e+03 17 4.75359194e+03 6.85694561e+03 -1.39032000e+04 | 4.75359194e+03 6.85694561e+03 -1.39032000e+04 18 5.17900878e+03 -6.75008366e+03 9.18506403e+03 | 5.17900878e+03 -6.75008366e+03 9.18506403e+03 19 -6.14209690e+03 9.16683966e+03 1.76621351e+03 | -6.14209690e+03 9.16683966e+03 1.76621351e+03 20 -3.79050382e+03 -9.27370161e+03 2.95192245e+03 | -3.79050382e+03 -9.27370161e+03 2.95192245e+03 21 4.75359194e+03 6.85694561e+03 -1.39032000e+04 | 4.75359194e+03 6.85694561e+03 -1.39032000e+04 22 5.17900878e+03 -6.75008366e+03 9.18506403e+03 | 5.17900878e+03 -6.75008366e+03 9.18506403e+03 23 -6.14209690e+03 9.16683966e+03 1.76621351e+03 | -6.14209690e+03 9.16683966e+03 1.76621351e+03 24 -3.79050382e+03 -9.27370161e+03 2.95192245e+03 | -3.79050382e+03 -9.27370161e+03 2.95192245e+03 25 4.75359194e+03 6.85694561e+03 -1.39032000e+04 | 4.75359194e+03 6.85694561e+03 -1.39032000e+04 26 5.17900878e+03 -6.75008366e+03 9.18506403e+03 | 5.17900878e+03 -6.75008366e+03 9.18506403e+03 27 -6.14209690e+03 9.16683966e+03 1.76621351e+03 | -6.14209690e+03 9.16683966e+03 1.76621351e+03 28 -3.79050382e+03 -9.27370161e+03 2.95192245e+03 | -3.79050382e+03 -9.27370161e+03 2.95192245e+03 29 4.75359194e+03 6.85694561e+03 -1.39032000e+04 | 4.75359194e+03 6.85694561e+03 -1.39032000e+04 30 5.17900878e+03 -6.75008366e+03 9.18506403e+03 | 5.17900878e+03 -6.75008366e+03 9.18506403e+03 31 -6.14209690e+03 9.16683966e+03 1.76621351e+03 | -6.14209690e+03 9.16683966e+03 1.76621351e+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)) = 40508.14052809145 2^p V(r_1,...,r_N) = 40508.140528091164 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.39638673e+04 -8.73322178e+03 -1.49547789e+04 | -1.39638673e+04 -8.73322178e+03 -1.49547789e+04 1 1.56873037e+04 1.91104106e+03 -1.77281337e+04 | 1.56873037e+04 1.91104106e+03 -1.77281337e+04 2 1.01075689e+04 3.26829355e+03 1.33127948e+04 | 1.01075689e+04 3.26829355e+03 1.33127948e+04 3 -1.18310053e+04 3.55388717e+03 1.93701178e+04 | -1.18310053e+04 3.55388717e+03 1.93701178e+04 4 -1.39638673e+04 -8.73322178e+03 -1.49547789e+04 | -1.39638673e+04 -8.73322178e+03 -1.49547789e+04 5 1.56873037e+04 1.91104106e+03 -1.77281337e+04 | 1.56873037e+04 1.91104106e+03 -1.77281337e+04 6 1.01075689e+04 3.26829355e+03 1.33127948e+04 | 1.01075689e+04 3.26829355e+03 1.33127948e+04 7 -1.18310053e+04 3.55388717e+03 1.93701178e+04 | -1.18310053e+04 3.55388717e+03 1.93701178e+04 8 -1.39638673e+04 -8.73322178e+03 -1.49547789e+04 | -1.39638673e+04 -8.73322178e+03 -1.49547789e+04 9 1.56873037e+04 1.91104106e+03 -1.77281337e+04 | 1.56873037e+04 1.91104106e+03 -1.77281337e+04 10 1.01075689e+04 3.26829355e+03 1.33127948e+04 | 1.01075689e+04 3.26829355e+03 1.33127948e+04 11 -1.18310053e+04 3.55388717e+03 1.93701178e+04 | -1.18310053e+04 3.55388717e+03 1.93701178e+04 12 -1.39638673e+04 -8.73322178e+03 -1.49547789e+04 | -1.39638673e+04 -8.73322178e+03 -1.49547789e+04 13 1.56873037e+04 1.91104106e+03 -1.77281337e+04 | 1.56873037e+04 1.91104106e+03 -1.77281337e+04 14 1.01075689e+04 3.26829355e+03 1.33127948e+04 | 1.01075689e+04 3.26829355e+03 1.33127948e+04 15 -1.18310053e+04 3.55388717e+03 1.93701178e+04 | -1.18310053e+04 3.55388717e+03 1.93701178e+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)) = 15745.382912170346 2^p V(r_1,...,r_N) = 15745.38291217048 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.26000315e+03 -2.78421472e+03 4.58749042e+03 | 3.26000315e+03 -2.78421472e+03 4.58749042e+03 1 -2.04424491e+03 3.84461178e+03 4.03147827e+03 | -2.04424491e+03 3.84461178e+03 4.03147827e+03 2 -4.13800470e+03 -4.43706554e+03 -5.51078812e+03 | -4.13800470e+03 -4.43706554e+03 -5.51078812e+03 3 2.92224646e+03 3.37666849e+03 -3.10818057e+03 | 2.92224646e+03 3.37666849e+03 -3.10818057e+03 4 3.26000315e+03 -2.78421472e+03 4.58749042e+03 | 3.26000315e+03 -2.78421472e+03 4.58749042e+03 5 -2.04424491e+03 3.84461178e+03 4.03147827e+03 | -2.04424491e+03 3.84461178e+03 4.03147827e+03 6 -4.13800470e+03 -4.43706554e+03 -5.51078812e+03 | -4.13800470e+03 -4.43706554e+03 -5.51078812e+03 7 2.92224646e+03 3.37666849e+03 -3.10818057e+03 | 2.92224646e+03 3.37666849e+03 -3.10818057e+03 8 3.26000315e+03 -2.78421472e+03 4.58749042e+03 | 3.26000315e+03 -2.78421472e+03 4.58749042e+03 9 -2.04424491e+03 3.84461178e+03 4.03147827e+03 | -2.04424491e+03 3.84461178e+03 4.03147827e+03 10 -4.13800470e+03 -4.43706554e+03 -5.51078812e+03 | -4.13800470e+03 -4.43706554e+03 -5.51078812e+03 11 2.92224646e+03 3.37666849e+03 -3.10818057e+03 | 2.92224646e+03 3.37666849e+03 -3.10818057e+03 12 3.26000315e+03 -2.78421472e+03 4.58749042e+03 | 3.26000315e+03 -2.78421472e+03 4.58749042e+03 13 -2.04424491e+03 3.84461178e+03 4.03147827e+03 | -2.04424491e+03 3.84461178e+03 4.03147827e+03 14 -4.13800470e+03 -4.43706554e+03 -5.51078812e+03 | -4.13800470e+03 -4.43706554e+03 -5.51078812e+03 15 2.92224646e+03 3.37666849e+03 -3.10818057e+03 | 2.92224646e+03 3.37666849e+03 -3.10818057e+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)) = 30668.34230951637 2^p V(r_1,...,r_N) = 30668.342309516396 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.09479543e+04 -9.93988356e+03 -9.88237256e+03 | -1.09479543e+04 -9.93988356e+03 -9.88237256e+03 1 4.06927834e+04 1.23101313e+04 -5.09733391e+04 | 4.06927834e+04 1.23101313e+04 -5.09733391e+04 2 1.71024835e+04 -2.35686669e+04 1.89773174e+04 | 1.71024835e+04 -2.35686669e+04 1.89773174e+04 3 -4.68473127e+04 2.11984191e+04 4.18783942e+04 | -4.68473127e+04 2.11984191e+04 4.18783942e+04 4 -1.09479543e+04 -9.93988356e+03 -9.88237256e+03 | -1.09479543e+04 -9.93988356e+03 -9.88237256e+03 5 4.06927834e+04 1.23101313e+04 -5.09733391e+04 | 4.06927834e+04 1.23101313e+04 -5.09733391e+04 6 1.71024835e+04 -2.35686669e+04 1.89773174e+04 | 1.71024835e+04 -2.35686669e+04 1.89773174e+04 7 -4.68473127e+04 2.11984191e+04 4.18783942e+04 | -4.68473127e+04 2.11984191e+04 4.18783942e+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)) = 16164.690172889967 2^p V(r_1,...,r_N) = 16164.69017288999 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.64002367e+03 6.35919131e+02 4.84758806e+03 | -4.64002367e+03 6.35919131e+02 4.84758806e+03 1 4.71906154e+03 -3.15992230e+03 3.57686374e+03 | 4.71906154e+03 -3.15992230e+03 3.57686374e+03 2 3.42973269e+03 1.05840120e+03 -3.93858058e+03 | 3.42973269e+03 1.05840120e+03 -3.93858058e+03 3 -3.50877056e+03 1.46560197e+03 -4.48587123e+03 | -3.50877056e+03 1.46560197e+03 -4.48587123e+03 4 -4.64002367e+03 6.35919131e+02 4.84758806e+03 | -4.64002367e+03 6.35919131e+02 4.84758806e+03 5 4.71906154e+03 -3.15992230e+03 3.57686374e+03 | 4.71906154e+03 -3.15992230e+03 3.57686374e+03 6 3.42973269e+03 1.05840120e+03 -3.93858058e+03 | 3.42973269e+03 1.05840120e+03 -3.93858058e+03 7 -3.50877056e+03 1.46560197e+03 -4.48587123e+03 | -3.50877056e+03 1.46560197e+03 -4.48587123e+03 8 -4.64002367e+03 6.35919131e+02 4.84758806e+03 | -4.64002367e+03 6.35919131e+02 4.84758806e+03 9 4.71906154e+03 -3.15992230e+03 3.57686374e+03 | 4.71906154e+03 -3.15992230e+03 3.57686374e+03 10 3.42973269e+03 1.05840120e+03 -3.93858058e+03 | 3.42973269e+03 1.05840120e+03 -3.93858058e+03 11 -3.50877056e+03 1.46560197e+03 -4.48587123e+03 | -3.50877056e+03 1.46560197e+03 -4.48587123e+03 12 -4.64002367e+03 6.35919131e+02 4.84758806e+03 | -4.64002367e+03 6.35919131e+02 4.84758806e+03 13 4.71906154e+03 -3.15992230e+03 3.57686374e+03 | 4.71906154e+03 -3.15992230e+03 3.57686374e+03 14 3.42973269e+03 1.05840120e+03 -3.93858058e+03 | 3.42973269e+03 1.05840120e+03 -3.93858058e+03 15 -3.50877056e+03 1.46560197e+03 -4.48587123e+03 | -3.50877056e+03 1.46560197e+03 -4.48587123e+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)) = 7910.1352685207885 2^p V(r_1,...,r_N) = 7910.13526852078 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.07447528e+03 4.14710890e+03 -3.90723748e+03 | -7.07447528e+03 4.14710890e+03 -3.90723748e+03 1 8.12032929e+03 -4.56248324e+03 -3.25690024e+03 | 8.12032929e+03 -4.56248324e+03 -3.25690024e+03 2 5.43518858e+03 -2.96833835e+03 2.81863507e+03 | 5.43518858e+03 -2.96833835e+03 2.81863507e+03 3 -6.48104259e+03 3.38371268e+03 4.34550265e+03 | -6.48104259e+03 3.38371268e+03 4.34550265e+03 4 -7.07447528e+03 4.14710890e+03 -3.90723748e+03 | -7.07447528e+03 4.14710890e+03 -3.90723748e+03 5 8.12032929e+03 -4.56248324e+03 -3.25690024e+03 | 8.12032929e+03 -4.56248324e+03 -3.25690024e+03 6 5.43518858e+03 -2.96833835e+03 2.81863507e+03 | 5.43518858e+03 -2.96833835e+03 2.81863507e+03 7 -6.48104259e+03 3.38371268e+03 4.34550265e+03 | -6.48104259e+03 3.38371268e+03 4.34550265e+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)) = 50266.90451251933 2^p V(r_1,...,r_N) = 50266.90451251926 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.93084051e+04 -9.55517983e+04 -1.03426453e+05 | -2.93084051e+04 -9.55517983e+04 -1.03426453e+05 1 5.14193848e+03 5.55780517e+03 -2.39819608e+03 | 5.14193848e+03 5.55780517e+03 -2.39819608e+03 2 4.26825639e+04 -1.86291885e+04 2.71650572e+04 | 4.26825639e+04 -1.86291885e+04 2.71650572e+04 3 -1.85160973e+04 1.08623182e+05 7.86595918e+04 | -1.85160973e+04 1.08623182e+05 7.86595918e+04 4 -2.93084051e+04 -9.55517983e+04 -1.03426453e+05 | -2.93084051e+04 -9.55517983e+04 -1.03426453e+05 5 5.14193848e+03 5.55780517e+03 -2.39819608e+03 | 5.14193848e+03 5.55780517e+03 -2.39819608e+03 6 4.26825639e+04 -1.86291885e+04 2.71650572e+04 | 4.26825639e+04 -1.86291885e+04 2.71650572e+04 7 -1.85160973e+04 1.08623182e+05 7.86595918e+04 | -1.85160973e+04 1.08623182e+05 7.86595918e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 391117.28395393456 2^p V(r_1,...,r_N) = 391117.2839539307 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.44995612e+03 -1.51321994e+04 -3.02205050e+04 | -8.44995612e+03 -1.51321994e+04 -3.02205050e+04 1 4.65331575e+04 1.40365954e+04 -4.12627058e+04 | 4.65331575e+04 1.40365954e+04 -4.12627058e+04 2 6.46133545e+04 4.07243860e+04 2.54239441e+04 | 6.46133545e+04 4.07243860e+04 2.54239441e+04 3 -1.02696556e+05 -3.96287820e+04 4.60592667e+04 | -1.02696556e+05 -3.96287820e+04 4.60592667e+04 4 -8.44995612e+03 -1.51321994e+04 -3.02205050e+04 | -8.44995612e+03 -1.51321994e+04 -3.02205050e+04 5 4.65331575e+04 1.40365954e+04 -4.12627058e+04 | 4.65331575e+04 1.40365954e+04 -4.12627058e+04 6 6.46133545e+04 4.07243860e+04 2.54239441e+04 | 6.46133545e+04 4.07243860e+04 2.54239441e+04 7 -1.02696556e+05 -3.96287820e+04 4.60592667e+04 | -1.02696556e+05 -3.96287820e+04 4.60592667e+04 8 -8.44995612e+03 -1.51321994e+04 -3.02205050e+04 | -8.44995612e+03 -1.51321994e+04 -3.02205050e+04 9 4.65331575e+04 1.40365954e+04 -4.12627058e+04 | 4.65331575e+04 1.40365954e+04 -4.12627058e+04 10 6.46133545e+04 4.07243860e+04 2.54239441e+04 | 6.46133545e+04 4.07243860e+04 2.54239441e+04 11 -1.02696556e+05 -3.96287820e+04 4.60592667e+04 | -1.02696556e+05 -3.96287820e+04 4.60592667e+04 12 -8.44995612e+03 -1.51321994e+04 -3.02205050e+04 | -8.44995612e+03 -1.51321994e+04 -3.02205050e+04 13 4.65331575e+04 1.40365954e+04 -4.12627058e+04 | 4.65331575e+04 1.40365954e+04 -4.12627058e+04 14 6.46133545e+04 4.07243860e+04 2.54239441e+04 | 6.46133545e+04 4.07243860e+04 2.54239441e+04 15 -1.02696556e+05 -3.96287820e+04 4.60592667e+04 | -1.02696556e+05 -3.96287820e+04 4.60592667e+04 16 -8.44995612e+03 -1.51321994e+04 -3.02205050e+04 | -8.44995612e+03 -1.51321994e+04 -3.02205050e+04 17 4.65331575e+04 1.40365954e+04 -4.12627058e+04 | 4.65331575e+04 1.40365954e+04 -4.12627058e+04 18 6.46133545e+04 4.07243860e+04 2.54239441e+04 | 6.46133545e+04 4.07243860e+04 2.54239441e+04 19 -1.02696556e+05 -3.96287820e+04 4.60592667e+04 | -1.02696556e+05 -3.96287820e+04 4.60592667e+04 20 -8.44995612e+03 -1.51321994e+04 -3.02205050e+04 | -8.44995612e+03 -1.51321994e+04 -3.02205050e+04 21 4.65331575e+04 1.40365954e+04 -4.12627058e+04 | 4.65331575e+04 1.40365954e+04 -4.12627058e+04 22 6.46133545e+04 4.07243860e+04 2.54239441e+04 | 6.46133545e+04 4.07243860e+04 2.54239441e+04 23 -1.02696556e+05 -3.96287820e+04 4.60592667e+04 | -1.02696556e+05 -3.96287820e+04 4.60592667e+04 24 -8.44995612e+03 -1.51321994e+04 -3.02205050e+04 | -8.44995612e+03 -1.51321994e+04 -3.02205050e+04 25 4.65331575e+04 1.40365954e+04 -4.12627058e+04 | 4.65331575e+04 1.40365954e+04 -4.12627058e+04 26 6.46133545e+04 4.07243860e+04 2.54239441e+04 | 6.46133545e+04 4.07243860e+04 2.54239441e+04 27 -1.02696556e+05 -3.96287820e+04 4.60592667e+04 | -1.02696556e+05 -3.96287820e+04 4.60592667e+04 28 -8.44995612e+03 -1.51321994e+04 -3.02205050e+04 | -8.44995612e+03 -1.51321994e+04 -3.02205050e+04 29 4.65331575e+04 1.40365954e+04 -4.12627058e+04 | 4.65331575e+04 1.40365954e+04 -4.12627058e+04 30 6.46133545e+04 4.07243860e+04 2.54239441e+04 | 6.46133545e+04 4.07243860e+04 2.54239441e+04 31 -1.02696556e+05 -3.96287820e+04 4.60592667e+04 | -1.02696556e+05 -3.96287820e+04 4.60592667e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 589725.8803334141 2^p V(r_1,...,r_N) = 589725.8803334177 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.03990230e+05 -3.34343098e+05 -2.58939044e+05 | 1.03990230e+05 -3.34343098e+05 -2.58939044e+05 1 -3.77408298e+05 2.41809683e+05 -2.53164753e+05 | -3.77408298e+05 2.41809683e+05 -2.53164753e+05 2 1.00572601e+05 -9.86851108e+04 8.95861609e+04 | 1.00572601e+05 -9.86851108e+04 8.95861609e+04 3 1.72845467e+05 1.91218526e+05 4.22517637e+05 | 1.72845467e+05 1.91218526e+05 4.22517637e+05 4 1.03990230e+05 -3.34343098e+05 -2.58939044e+05 | 1.03990230e+05 -3.34343098e+05 -2.58939044e+05 5 -3.77408298e+05 2.41809683e+05 -2.53164753e+05 | -3.77408298e+05 2.41809683e+05 -2.53164753e+05 6 1.00572601e+05 -9.86851108e+04 8.95861609e+04 | 1.00572601e+05 -9.86851108e+04 8.95861609e+04 7 1.72845467e+05 1.91218526e+05 4.22517637e+05 | 1.72845467e+05 1.91218526e+05 4.22517637e+05 8 1.03990230e+05 -3.34343098e+05 -2.58939044e+05 | 1.03990230e+05 -3.34343098e+05 -2.58939044e+05 9 -3.77408298e+05 2.41809683e+05 -2.53164753e+05 | -3.77408298e+05 2.41809683e+05 -2.53164753e+05 10 1.00572601e+05 -9.86851108e+04 8.95861609e+04 | 1.00572601e+05 -9.86851108e+04 8.95861609e+04 11 1.72845467e+05 1.91218526e+05 4.22517637e+05 | 1.72845467e+05 1.91218526e+05 4.22517637e+05 12 1.03990230e+05 -3.34343098e+05 -2.58939044e+05 | 1.03990230e+05 -3.34343098e+05 -2.58939044e+05 13 -3.77408298e+05 2.41809683e+05 -2.53164753e+05 | -3.77408298e+05 2.41809683e+05 -2.53164753e+05 14 1.00572601e+05 -9.86851108e+04 8.95861609e+04 | 1.00572601e+05 -9.86851108e+04 8.95861609e+04 15 1.72845467e+05 1.91218526e+05 4.22517637e+05 | 1.72845467e+05 1.91218526e+05 4.22517637e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 213979.99674782637 2^p V(r_1,...,r_N) = 213979.99674782497 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.81211437e+04 -8.79417242e+04 2.22761656e+04 | -8.81211437e+04 -8.79417242e+04 2.22761656e+04 1 1.58522147e+05 7.21183045e+04 -9.93367988e+04 | 1.58522147e+05 7.21183045e+04 -9.93367988e+04 2 3.64771809e+04 -1.74819858e+04 -3.58398698e+04 | 3.64771809e+04 -1.74819858e+04 -3.58398698e+04 3 -1.06878184e+05 3.33054055e+04 1.12900503e+05 | -1.06878184e+05 3.33054055e+04 1.12900503e+05 4 -8.81211437e+04 -8.79417242e+04 2.22761656e+04 | -8.81211437e+04 -8.79417242e+04 2.22761656e+04 5 1.58522147e+05 7.21183045e+04 -9.93367988e+04 | 1.58522147e+05 7.21183045e+04 -9.93367988e+04 6 3.64771809e+04 -1.74819858e+04 -3.58398698e+04 | 3.64771809e+04 -1.74819858e+04 -3.58398698e+04 7 -1.06878184e+05 3.33054055e+04 1.12900503e+05 | -1.06878184e+05 3.33054055e+04 1.12900503e+05 8 -8.81211437e+04 -8.79417242e+04 2.22761656e+04 | -8.81211437e+04 -8.79417242e+04 2.22761656e+04 9 1.58522147e+05 7.21183045e+04 -9.93367988e+04 | 1.58522147e+05 7.21183045e+04 -9.93367988e+04 10 3.64771809e+04 -1.74819858e+04 -3.58398698e+04 | 3.64771809e+04 -1.74819858e+04 -3.58398698e+04 11 -1.06878184e+05 3.33054055e+04 1.12900503e+05 | -1.06878184e+05 3.33054055e+04 1.12900503e+05 12 -8.81211437e+04 -8.79417242e+04 2.22761656e+04 | -8.81211437e+04 -8.79417242e+04 2.22761656e+04 13 1.58522147e+05 7.21183045e+04 -9.93367988e+04 | 1.58522147e+05 7.21183045e+04 -9.93367988e+04 14 3.64771809e+04 -1.74819858e+04 -3.58398698e+04 | 3.64771809e+04 -1.74819858e+04 -3.58398698e+04 15 -1.06878184e+05 3.33054055e+04 1.12900503e+05 | -1.06878184e+05 3.33054055e+04 1.12900503e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 236592.74246798904 2^p V(r_1,...,r_N) = 236592.74246798892 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.73312914e+05 -1.92431440e+05 -3.57650662e+05 | -3.73312914e+05 -1.92431440e+05 -3.57650662e+05 1 1.47820874e+05 2.20832647e+05 -1.45884107e+05 | 1.47820874e+05 2.20832647e+05 -1.45884107e+05 2 3.17515611e+05 -7.06062477e+04 4.04435516e+05 | 3.17515611e+05 -7.06062477e+04 4.04435516e+05 3 -9.20235705e+04 4.22050409e+04 9.90992535e+04 | -9.20235705e+04 4.22050409e+04 9.90992535e+04 4 -3.73312914e+05 -1.92431440e+05 -3.57650662e+05 | -3.73312914e+05 -1.92431440e+05 -3.57650662e+05 5 1.47820874e+05 2.20832647e+05 -1.45884107e+05 | 1.47820874e+05 2.20832647e+05 -1.45884107e+05 6 3.17515611e+05 -7.06062477e+04 4.04435516e+05 | 3.17515611e+05 -7.06062477e+04 4.04435516e+05 7 -9.20235705e+04 4.22050409e+04 9.90992535e+04 | -9.20235705e+04 4.22050409e+04 9.90992535e+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)) = 98045.55897858845 2^p V(r_1,...,r_N) = 98045.55897858927 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.36495270e+04 1.23931361e+04 -2.07070918e+04 | -2.36495270e+04 1.23931361e+04 -2.07070918e+04 1 3.83143011e+04 -1.66910993e+04 -1.63609560e+04 | 3.83143011e+04 -1.66910993e+04 -1.63609560e+04 2 1.93987098e+04 1.88474000e+04 1.32822821e+03 | 1.93987098e+04 1.88474000e+04 1.32822821e+03 3 -3.40634839e+04 -1.45494368e+04 3.57398196e+04 | -3.40634839e+04 -1.45494368e+04 3.57398196e+04 4 -2.36495270e+04 1.23931361e+04 -2.07070918e+04 | -2.36495270e+04 1.23931361e+04 -2.07070918e+04 5 3.83143011e+04 -1.66910993e+04 -1.63609560e+04 | 3.83143011e+04 -1.66910993e+04 -1.63609560e+04 6 1.93987098e+04 1.88474000e+04 1.32822821e+03 | 1.93987098e+04 1.88474000e+04 1.32822821e+03 7 -3.40634839e+04 -1.45494368e+04 3.57398196e+04 | -3.40634839e+04 -1.45494368e+04 3.57398196e+04 8 -2.36495270e+04 1.23931361e+04 -2.07070918e+04 | -2.36495270e+04 1.23931361e+04 -2.07070918e+04 9 3.83143011e+04 -1.66910993e+04 -1.63609560e+04 | 3.83143011e+04 -1.66910993e+04 -1.63609560e+04 10 1.93987098e+04 1.88474000e+04 1.32822821e+03 | 1.93987098e+04 1.88474000e+04 1.32822821e+03 11 -3.40634839e+04 -1.45494368e+04 3.57398196e+04 | -3.40634839e+04 -1.45494368e+04 3.57398196e+04 12 -2.36495270e+04 1.23931361e+04 -2.07070918e+04 | -2.36495270e+04 1.23931361e+04 -2.07070918e+04 13 3.83143011e+04 -1.66910993e+04 -1.63609560e+04 | 3.83143011e+04 -1.66910993e+04 -1.63609560e+04 14 1.93987098e+04 1.88474000e+04 1.32822821e+03 | 1.93987098e+04 1.88474000e+04 1.32822821e+03 15 -3.40634839e+04 -1.45494368e+04 3.57398196e+04 | -3.40634839e+04 -1.45494368e+04 3.57398196e+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)) = 68087.15876273612 2^p V(r_1,...,r_N) = 68087.15876273616 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.37771465e+04 8.33668265e+04 -2.04296105e+04 | -9.37771465e+04 8.33668265e+04 -2.04296105e+04 1 8.76720459e+04 -1.12878319e+05 -5.11998884e+04 | 8.76720459e+04 -1.12878319e+05 -5.11998884e+04 2 2.65787568e+04 4.08267732e+04 5.15031943e+04 | 2.65787568e+04 4.08267732e+04 5.15031943e+04 3 -2.04736562e+04 -1.13152808e+04 2.01263046e+04 | -2.04736562e+04 -1.13152808e+04 2.01263046e+04 4 -9.37771465e+04 8.33668265e+04 -2.04296105e+04 | -9.37771465e+04 8.33668265e+04 -2.04296105e+04 5 8.76720459e+04 -1.12878319e+05 -5.11998884e+04 | 8.76720459e+04 -1.12878319e+05 -5.11998884e+04 6 2.65787568e+04 4.08267732e+04 5.15031943e+04 | 2.65787568e+04 4.08267732e+04 5.15031943e+04 7 -2.04736562e+04 -1.13152808e+04 2.01263046e+04 | -2.04736562e+04 -1.13152808e+04 2.01263046e+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)) = 57186.99178673257 2^p V(r_1,...,r_N) = 57186.991786732615 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.67002033e+04 -3.19049466e+04 -2.08552682e+04 | -1.67002033e+04 -3.19049466e+04 -2.08552682e+04 1 1.49874159e+04 1.82082567e+04 -1.66915004e+04 | 1.49874159e+04 1.82082567e+04 -1.66915004e+04 2 7.95884117e+04 -7.27509064e+04 1.59413475e+04 | 7.95884117e+04 -7.27509064e+04 1.59413475e+04 3 -7.78756243e+04 8.64475963e+04 2.16054211e+04 | -7.78756243e+04 8.64475963e+04 2.16054211e+04 4 -1.67002033e+04 -3.19049466e+04 -2.08552682e+04 | -1.67002033e+04 -3.19049466e+04 -2.08552682e+04 5 1.49874159e+04 1.82082567e+04 -1.66915004e+04 | 1.49874159e+04 1.82082567e+04 -1.66915004e+04 6 7.95884117e+04 -7.27509064e+04 1.59413475e+04 | 7.95884117e+04 -7.27509064e+04 1.59413475e+04 7 -7.78756243e+04 8.64475963e+04 2.16054211e+04 | -7.78756243e+04 8.64475963e+04 2.16054211e+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)) = 852226.8048224885 2^p V(r_1,...,r_N) = 852226.804822575 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.73159403e+05 6.12966094e+04 -2.33850264e+05 | -1.73159403e+05 6.12966094e+04 -2.33850264e+05 1 6.63096361e+03 -1.61353382e+04 1.88430936e+04 | 6.63096361e+03 -1.61353382e+04 1.88430936e+04 2 2.89435691e+05 1.19900497e+05 1.77250310e+05 | 2.89435691e+05 1.19900497e+05 1.77250310e+05 3 -1.22907251e+05 -1.65061768e+05 3.77568604e+04 | -1.22907251e+05 -1.65061768e+05 3.77568604e+04 4 -1.73159403e+05 6.12966094e+04 -2.33850264e+05 | -1.73159403e+05 6.12966094e+04 -2.33850264e+05 5 6.63096361e+03 -1.61353382e+04 1.88430936e+04 | 6.63096361e+03 -1.61353382e+04 1.88430936e+04 6 2.89435691e+05 1.19900497e+05 1.77250310e+05 | 2.89435691e+05 1.19900497e+05 1.77250310e+05 7 -1.22907251e+05 -1.65061768e+05 3.77568604e+04 | -1.22907251e+05 -1.65061768e+05 3.77568604e+04 8 -1.73159403e+05 6.12966094e+04 -2.33850264e+05 | -1.73159403e+05 6.12966094e+04 -2.33850264e+05 9 6.63096361e+03 -1.61353382e+04 1.88430936e+04 | 6.63096361e+03 -1.61353382e+04 1.88430936e+04 10 2.89435691e+05 1.19900497e+05 1.77250310e+05 | 2.89435691e+05 1.19900497e+05 1.77250310e+05 11 -1.22907251e+05 -1.65061768e+05 3.77568604e+04 | -1.22907251e+05 -1.65061768e+05 3.77568604e+04 12 -1.73159403e+05 6.12966094e+04 -2.33850264e+05 | -1.73159403e+05 6.12966094e+04 -2.33850264e+05 13 6.63096361e+03 -1.61353382e+04 1.88430936e+04 | 6.63096361e+03 -1.61353382e+04 1.88430936e+04 14 2.89435691e+05 1.19900497e+05 1.77250310e+05 | 2.89435691e+05 1.19900497e+05 1.77250310e+05 15 -1.22907251e+05 -1.65061768e+05 3.77568604e+04 | -1.22907251e+05 -1.65061768e+05 3.77568604e+04 16 -1.73159403e+05 6.12966094e+04 -2.33850264e+05 | -1.73159403e+05 6.12966094e+04 -2.33850264e+05 17 6.63096361e+03 -1.61353382e+04 1.88430936e+04 | 6.63096361e+03 -1.61353382e+04 1.88430936e+04 18 2.89435691e+05 1.19900497e+05 1.77250310e+05 | 2.89435691e+05 1.19900497e+05 1.77250310e+05 19 -1.22907251e+05 -1.65061768e+05 3.77568604e+04 | -1.22907251e+05 -1.65061768e+05 3.77568604e+04 20 -1.73159403e+05 6.12966094e+04 -2.33850264e+05 | -1.73159403e+05 6.12966094e+04 -2.33850264e+05 21 6.63096361e+03 -1.61353382e+04 1.88430936e+04 | 6.63096361e+03 -1.61353382e+04 1.88430936e+04 22 2.89435691e+05 1.19900497e+05 1.77250310e+05 | 2.89435691e+05 1.19900497e+05 1.77250310e+05 23 -1.22907251e+05 -1.65061768e+05 3.77568604e+04 | -1.22907251e+05 -1.65061768e+05 3.77568604e+04 24 -1.73159403e+05 6.12966094e+04 -2.33850264e+05 | -1.73159403e+05 6.12966094e+04 -2.33850264e+05 25 6.63096361e+03 -1.61353382e+04 1.88430936e+04 | 6.63096361e+03 -1.61353382e+04 1.88430936e+04 26 2.89435691e+05 1.19900497e+05 1.77250310e+05 | 2.89435691e+05 1.19900497e+05 1.77250310e+05 27 -1.22907251e+05 -1.65061768e+05 3.77568604e+04 | -1.22907251e+05 -1.65061768e+05 3.77568604e+04 28 -1.73159403e+05 6.12966094e+04 -2.33850264e+05 | -1.73159403e+05 6.12966094e+04 -2.33850264e+05 29 6.63096361e+03 -1.61353382e+04 1.88430936e+04 | 6.63096361e+03 -1.61353382e+04 1.88430936e+04 30 2.89435691e+05 1.19900497e+05 1.77250310e+05 | 2.89435691e+05 1.19900497e+05 1.77250310e+05 31 -1.22907251e+05 -1.65061768e+05 3.77568604e+04 | -1.22907251e+05 -1.65061768e+05 3.77568604e+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)) = 788506.8705601819 2^p V(r_1,...,r_N) = 788506.8705601942 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.05122597e+05 1.62652651e+04 -7.02444652e+05 | -7.05122597e+05 1.62652651e+04 -7.02444652e+05 1 6.11382132e+04 -1.48875293e+05 -1.29182083e+05 | 6.11382132e+04 -1.48875293e+05 -1.29182083e+05 2 7.52532805e+05 2.49348385e+05 7.44391608e+05 | 7.52532805e+05 2.49348385e+05 7.44391608e+05 3 -1.08548421e+05 -1.16738357e+05 8.72351274e+04 | -1.08548421e+05 -1.16738357e+05 8.72351274e+04 4 -7.05122597e+05 1.62652651e+04 -7.02444652e+05 | -7.05122597e+05 1.62652651e+04 -7.02444652e+05 5 6.11382132e+04 -1.48875293e+05 -1.29182083e+05 | 6.11382132e+04 -1.48875293e+05 -1.29182083e+05 6 7.52532805e+05 2.49348385e+05 7.44391608e+05 | 7.52532805e+05 2.49348385e+05 7.44391608e+05 7 -1.08548421e+05 -1.16738357e+05 8.72351274e+04 | -1.08548421e+05 -1.16738357e+05 8.72351274e+04 8 -7.05122597e+05 1.62652651e+04 -7.02444652e+05 | -7.05122597e+05 1.62652651e+04 -7.02444652e+05 9 6.11382132e+04 -1.48875293e+05 -1.29182083e+05 | 6.11382132e+04 -1.48875293e+05 -1.29182083e+05 10 7.52532805e+05 2.49348385e+05 7.44391608e+05 | 7.52532805e+05 2.49348385e+05 7.44391608e+05 11 -1.08548421e+05 -1.16738357e+05 8.72351274e+04 | -1.08548421e+05 -1.16738357e+05 8.72351274e+04 12 -7.05122597e+05 1.62652651e+04 -7.02444652e+05 | -7.05122597e+05 1.62652651e+04 -7.02444652e+05 13 6.11382132e+04 -1.48875293e+05 -1.29182083e+05 | 6.11382132e+04 -1.48875293e+05 -1.29182083e+05 14 7.52532805e+05 2.49348385e+05 7.44391608e+05 | 7.52532805e+05 2.49348385e+05 7.44391608e+05 15 -1.08548421e+05 -1.16738357e+05 8.72351274e+04 | -1.08548421e+05 -1.16738357e+05 8.72351274e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 550289.6991596556 2^p V(r_1,...,r_N) = 550289.6991596583 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.19324121e+04 -7.45172073e+04 8.64993512e+04 | 1.19324121e+04 -7.45172073e+04 8.64993512e+04 1 1.32596111e+05 3.46085889e+05 4.17408258e+05 | 1.32596111e+05 3.46085889e+05 4.17408258e+05 2 2.02487617e+04 -3.60017881e+05 -3.07996367e+05 | 2.02487617e+04 -3.60017881e+05 -3.07996367e+05 3 -1.64777285e+05 8.84491990e+04 -1.95911242e+05 | -1.64777285e+05 8.84491990e+04 -1.95911242e+05 4 1.19324121e+04 -7.45172073e+04 8.64993512e+04 | 1.19324121e+04 -7.45172073e+04 8.64993512e+04 5 1.32596111e+05 3.46085889e+05 4.17408258e+05 | 1.32596111e+05 3.46085889e+05 4.17408258e+05 6 2.02487617e+04 -3.60017881e+05 -3.07996367e+05 | 2.02487617e+04 -3.60017881e+05 -3.07996367e+05 7 -1.64777285e+05 8.84491990e+04 -1.95911242e+05 | -1.64777285e+05 8.84491990e+04 -1.95911242e+05 8 1.19324121e+04 -7.45172073e+04 8.64993512e+04 | 1.19324121e+04 -7.45172073e+04 8.64993512e+04 9 1.32596111e+05 3.46085889e+05 4.17408258e+05 | 1.32596111e+05 3.46085889e+05 4.17408258e+05 10 2.02487617e+04 -3.60017881e+05 -3.07996367e+05 | 2.02487617e+04 -3.60017881e+05 -3.07996367e+05 11 -1.64777285e+05 8.84491990e+04 -1.95911242e+05 | -1.64777285e+05 8.84491990e+04 -1.95911242e+05 12 1.19324121e+04 -7.45172073e+04 8.64993512e+04 | 1.19324121e+04 -7.45172073e+04 8.64993512e+04 13 1.32596111e+05 3.46085889e+05 4.17408258e+05 | 1.32596111e+05 3.46085889e+05 4.17408258e+05 14 2.02487617e+04 -3.60017881e+05 -3.07996367e+05 | 2.02487617e+04 -3.60017881e+05 -3.07996367e+05 15 -1.64777285e+05 8.84491990e+04 -1.95911242e+05 | -1.64777285e+05 8.84491990e+04 -1.95911242e+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)) = 120110.62360299341 2^p V(r_1,...,r_N) = 120110.62360299361 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.77447427e+04 -1.33275723e+05 -5.92218175e+04 | 4.77447427e+04 -1.33275723e+05 -5.92218175e+04 1 -1.53220162e+05 1.10275524e+05 -1.05569560e+05 | -1.53220162e+05 1.10275524e+05 -1.05569560e+05 2 1.80259440e+04 -3.69234549e+04 2.29467799e+04 | 1.80259440e+04 -3.69234549e+04 2.29467799e+04 3 8.74494749e+04 5.99236538e+04 1.41844598e+05 | 8.74494749e+04 5.99236538e+04 1.41844598e+05 4 4.77447427e+04 -1.33275723e+05 -5.92218175e+04 | 4.77447427e+04 -1.33275723e+05 -5.92218175e+04 5 -1.53220162e+05 1.10275524e+05 -1.05569560e+05 | -1.53220162e+05 1.10275524e+05 -1.05569560e+05 6 1.80259440e+04 -3.69234549e+04 2.29467799e+04 | 1.80259440e+04 -3.69234549e+04 2.29467799e+04 7 8.74494749e+04 5.99236538e+04 1.41844598e+05 | 8.74494749e+04 5.99236538e+04 1.41844598e+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)) = 463270.4307773573 2^p V(r_1,...,r_N) = 463270.43077735754 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.84709983e+05 -5.05260260e+04 -1.10363415e+05 | -1.84709983e+05 -5.05260260e+04 -1.10363415e+05 1 1.64515774e+05 4.71449102e+04 1.06234955e+04 | 1.64515774e+05 4.71449102e+04 1.06234955e+04 2 2.47281014e+05 1.08663210e+05 9.28793442e+04 | 2.47281014e+05 1.08663210e+05 9.28793442e+04 3 -2.27086805e+05 -1.05282094e+05 6.86057554e+03 | -2.27086805e+05 -1.05282094e+05 6.86057554e+03 4 -1.84709983e+05 -5.05260260e+04 -1.10363415e+05 | -1.84709983e+05 -5.05260260e+04 -1.10363415e+05 5 1.64515774e+05 4.71449102e+04 1.06234955e+04 | 1.64515774e+05 4.71449102e+04 1.06234955e+04 6 2.47281014e+05 1.08663210e+05 9.28793442e+04 | 2.47281014e+05 1.08663210e+05 9.28793442e+04 7 -2.27086805e+05 -1.05282094e+05 6.86057554e+03 | -2.27086805e+05 -1.05282094e+05 6.86057554e+03 8 -1.84709983e+05 -5.05260260e+04 -1.10363415e+05 | -1.84709983e+05 -5.05260260e+04 -1.10363415e+05 9 1.64515774e+05 4.71449102e+04 1.06234955e+04 | 1.64515774e+05 4.71449102e+04 1.06234955e+04 10 2.47281014e+05 1.08663210e+05 9.28793442e+04 | 2.47281014e+05 1.08663210e+05 9.28793442e+04 11 -2.27086805e+05 -1.05282094e+05 6.86057554e+03 | -2.27086805e+05 -1.05282094e+05 6.86057554e+03 12 -1.84709983e+05 -5.05260260e+04 -1.10363415e+05 | -1.84709983e+05 -5.05260260e+04 -1.10363415e+05 13 1.64515774e+05 4.71449102e+04 1.06234955e+04 | 1.64515774e+05 4.71449102e+04 1.06234955e+04 14 2.47281014e+05 1.08663210e+05 9.28793442e+04 | 2.47281014e+05 1.08663210e+05 9.28793442e+04 15 -2.27086805e+05 -1.05282094e+05 6.86057554e+03 | -2.27086805e+05 -1.05282094e+05 6.86057554e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 162107.80283886153 2^p V(r_1,...,r_N) = 162107.80283886136 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.29535136e+05 -1.10805272e+05 -2.42754730e+04 | -1.29535136e+05 -1.10805272e+05 -2.42754730e+04 1 1.31522388e+05 1.09254811e+05 -2.37373584e+04 | 1.31522388e+05 1.09254811e+05 -2.37373584e+04 2 1.89825347e+05 1.84525092e+05 2.05615657e+04 | 1.89825347e+05 1.84525092e+05 2.05615657e+04 3 -1.91812600e+05 -1.82974631e+05 2.74512658e+04 | -1.91812600e+05 -1.82974631e+05 2.74512658e+04 4 -1.29535136e+05 -1.10805272e+05 -2.42754730e+04 | -1.29535136e+05 -1.10805272e+05 -2.42754730e+04 5 1.31522388e+05 1.09254811e+05 -2.37373584e+04 | 1.31522388e+05 1.09254811e+05 -2.37373584e+04 6 1.89825347e+05 1.84525092e+05 2.05615657e+04 | 1.89825347e+05 1.84525092e+05 2.05615657e+04 7 -1.91812600e+05 -1.82974631e+05 2.74512658e+04 | -1.91812600e+05 -1.82974631e+05 2.74512658e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 174074.64984671553 2^p V(r_1,...,r_N) = 174074.64984671542 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.85030110e+05 -4.26185518e+04 -1.77470152e+05 | -1.85030110e+05 -4.26185518e+04 -1.77470152e+05 1 7.81574999e+04 3.41056985e+04 4.34801347e+04 | 7.81574999e+04 3.41056985e+04 4.34801347e+04 2 2.66686815e+05 -1.27187407e+05 1.61022002e+05 | 2.66686815e+05 -1.27187407e+05 1.61022002e+05 3 -1.59814205e+05 1.35700260e+05 -2.70319848e+04 | -1.59814205e+05 1.35700260e+05 -2.70319848e+04 4 -1.85030110e+05 -4.26185518e+04 -1.77470152e+05 | -1.85030110e+05 -4.26185518e+04 -1.77470152e+05 5 7.81574999e+04 3.41056985e+04 4.34801347e+04 | 7.81574999e+04 3.41056985e+04 4.34801347e+04 6 2.66686815e+05 -1.27187407e+05 1.61022002e+05 | 2.66686815e+05 -1.27187407e+05 1.61022002e+05 7 -1.59814205e+05 1.35700260e+05 -2.70319848e+04 | -1.59814205e+05 1.35700260e+05 -2.70319848e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 56908.1004474898 2^p V(r_1,...,r_N) = 56908.10044749058 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.31268885e+03 -7.70484133e+02 -5.61567091e+03 | -8.31268885e+03 -7.70484133e+02 -5.61567091e+03 1 5.88858104e+03 1.22634997e+04 -1.10801461e+04 | 5.88858104e+03 1.22634997e+04 -1.10801461e+04 2 9.89663713e+03 -1.34635073e+04 1.69037182e+04 | 9.89663713e+03 -1.34635073e+04 1.69037182e+04 3 -7.47252932e+03 1.97049171e+03 -2.07901214e+02 | -7.47252932e+03 1.97049171e+03 -2.07901214e+02 4 -8.31268885e+03 -7.70484133e+02 -5.61567091e+03 | -8.31268885e+03 -7.70484133e+02 -5.61567091e+03 5 5.88858104e+03 1.22634997e+04 -1.10801461e+04 | 5.88858104e+03 1.22634997e+04 -1.10801461e+04 6 9.89663713e+03 -1.34635073e+04 1.69037182e+04 | 9.89663713e+03 -1.34635073e+04 1.69037182e+04 7 -7.47252932e+03 1.97049171e+03 -2.07901214e+02 | -7.47252932e+03 1.97049171e+03 -2.07901214e+02 8 -8.31268885e+03 -7.70484133e+02 -5.61567091e+03 | -8.31268885e+03 -7.70484133e+02 -5.61567091e+03 9 5.88858104e+03 1.22634997e+04 -1.10801461e+04 | 5.88858104e+03 1.22634997e+04 -1.10801461e+04 10 9.89663713e+03 -1.34635073e+04 1.69037182e+04 | 9.89663713e+03 -1.34635073e+04 1.69037182e+04 11 -7.47252932e+03 1.97049171e+03 -2.07901214e+02 | -7.47252932e+03 1.97049171e+03 -2.07901214e+02 12 -8.31268885e+03 -7.70484133e+02 -5.61567091e+03 | -8.31268885e+03 -7.70484133e+02 -5.61567091e+03 13 5.88858104e+03 1.22634997e+04 -1.10801461e+04 | 5.88858104e+03 1.22634997e+04 -1.10801461e+04 14 9.89663713e+03 -1.34635073e+04 1.69037182e+04 | 9.89663713e+03 -1.34635073e+04 1.69037182e+04 15 -7.47252932e+03 1.97049171e+03 -2.07901214e+02 | -7.47252932e+03 1.97049171e+03 -2.07901214e+02 16 -8.31268885e+03 -7.70484133e+02 -5.61567091e+03 | -8.31268885e+03 -7.70484133e+02 -5.61567091e+03 17 5.88858104e+03 1.22634997e+04 -1.10801461e+04 | 5.88858104e+03 1.22634997e+04 -1.10801461e+04 18 9.89663713e+03 -1.34635073e+04 1.69037182e+04 | 9.89663713e+03 -1.34635073e+04 1.69037182e+04 19 -7.47252932e+03 1.97049171e+03 -2.07901214e+02 | -7.47252932e+03 1.97049171e+03 -2.07901214e+02 20 -8.31268885e+03 -7.70484133e+02 -5.61567091e+03 | -8.31268885e+03 -7.70484133e+02 -5.61567091e+03 21 5.88858104e+03 1.22634997e+04 -1.10801461e+04 | 5.88858104e+03 1.22634997e+04 -1.10801461e+04 22 9.89663713e+03 -1.34635073e+04 1.69037182e+04 | 9.89663713e+03 -1.34635073e+04 1.69037182e+04 23 -7.47252932e+03 1.97049171e+03 -2.07901214e+02 | -7.47252932e+03 1.97049171e+03 -2.07901214e+02 24 -8.31268885e+03 -7.70484133e+02 -5.61567091e+03 | -8.31268885e+03 -7.70484133e+02 -5.61567091e+03 25 5.88858104e+03 1.22634997e+04 -1.10801461e+04 | 5.88858104e+03 1.22634997e+04 -1.10801461e+04 26 9.89663713e+03 -1.34635073e+04 1.69037182e+04 | 9.89663713e+03 -1.34635073e+04 1.69037182e+04 27 -7.47252932e+03 1.97049171e+03 -2.07901214e+02 | -7.47252932e+03 1.97049171e+03 -2.07901214e+02 28 -8.31268885e+03 -7.70484133e+02 -5.61567091e+03 | -8.31268885e+03 -7.70484133e+02 -5.61567091e+03 29 5.88858104e+03 1.22634997e+04 -1.10801461e+04 | 5.88858104e+03 1.22634997e+04 -1.10801461e+04 30 9.89663713e+03 -1.34635073e+04 1.69037182e+04 | 9.89663713e+03 -1.34635073e+04 1.69037182e+04 31 -7.47252932e+03 1.97049171e+03 -2.07901214e+02 | -7.47252932e+03 1.97049171e+03 -2.07901214e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 53817.981901696134 2^p V(r_1,...,r_N) = 53817.981901696476 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.68073916e+03 1.62015587e+04 -2.29114742e+04 | -5.68073916e+03 1.62015587e+04 -2.29114742e+04 1 3.61718940e+04 -7.23328930e+03 -4.07664335e+04 | 3.61718940e+04 -7.23328930e+03 -4.07664335e+04 2 3.78798466e+03 -7.18385640e+03 1.16473737e+04 | 3.78798466e+03 -7.18385640e+03 1.16473737e+04 3 -3.42791395e+04 -1.78441301e+03 5.20305340e+04 | -3.42791395e+04 -1.78441301e+03 5.20305340e+04 4 -5.68073916e+03 1.62015587e+04 -2.29114742e+04 | -5.68073916e+03 1.62015587e+04 -2.29114742e+04 5 3.61718940e+04 -7.23328930e+03 -4.07664335e+04 | 3.61718940e+04 -7.23328930e+03 -4.07664335e+04 6 3.78798466e+03 -7.18385640e+03 1.16473737e+04 | 3.78798466e+03 -7.18385640e+03 1.16473737e+04 7 -3.42791395e+04 -1.78441301e+03 5.20305340e+04 | -3.42791395e+04 -1.78441301e+03 5.20305340e+04 8 -5.68073916e+03 1.62015587e+04 -2.29114742e+04 | -5.68073916e+03 1.62015587e+04 -2.29114742e+04 9 3.61718940e+04 -7.23328930e+03 -4.07664335e+04 | 3.61718940e+04 -7.23328930e+03 -4.07664335e+04 10 3.78798466e+03 -7.18385640e+03 1.16473737e+04 | 3.78798466e+03 -7.18385640e+03 1.16473737e+04 11 -3.42791395e+04 -1.78441301e+03 5.20305340e+04 | -3.42791395e+04 -1.78441301e+03 5.20305340e+04 12 -5.68073916e+03 1.62015587e+04 -2.29114742e+04 | -5.68073916e+03 1.62015587e+04 -2.29114742e+04 13 3.61718940e+04 -7.23328930e+03 -4.07664335e+04 | 3.61718940e+04 -7.23328930e+03 -4.07664335e+04 14 3.78798466e+03 -7.18385640e+03 1.16473737e+04 | 3.78798466e+03 -7.18385640e+03 1.16473737e+04 15 -3.42791395e+04 -1.78441301e+03 5.20305340e+04 | -3.42791395e+04 -1.78441301e+03 5.20305340e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 107234.65198852222 2^p V(r_1,...,r_N) = 107234.65198852254 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.01992145e+05 -4.56511147e+04 7.45196684e+04 | -1.01992145e+05 -4.56511147e+04 7.45196684e+04 1 3.55810455e+04 4.60368368e+04 2.39953312e+04 | 3.55810455e+04 4.60368368e+04 2.39953312e+04 2 8.59735479e+04 -1.83778649e+04 -8.81417968e+04 | 8.59735479e+04 -1.83778649e+04 -8.81417968e+04 3 -1.95624485e+04 1.79921429e+04 -1.03732028e+04 | -1.95624485e+04 1.79921429e+04 -1.03732028e+04 4 -1.01992145e+05 -4.56511147e+04 7.45196684e+04 | -1.01992145e+05 -4.56511147e+04 7.45196684e+04 5 3.55810455e+04 4.60368368e+04 2.39953312e+04 | 3.55810455e+04 4.60368368e+04 2.39953312e+04 6 8.59735479e+04 -1.83778649e+04 -8.81417968e+04 | 8.59735479e+04 -1.83778649e+04 -8.81417968e+04 7 -1.95624485e+04 1.79921429e+04 -1.03732028e+04 | -1.95624485e+04 1.79921429e+04 -1.03732028e+04 8 -1.01992145e+05 -4.56511147e+04 7.45196684e+04 | -1.01992145e+05 -4.56511147e+04 7.45196684e+04 9 3.55810455e+04 4.60368368e+04 2.39953312e+04 | 3.55810455e+04 4.60368368e+04 2.39953312e+04 10 8.59735479e+04 -1.83778649e+04 -8.81417968e+04 | 8.59735479e+04 -1.83778649e+04 -8.81417968e+04 11 -1.95624485e+04 1.79921429e+04 -1.03732028e+04 | -1.95624485e+04 1.79921429e+04 -1.03732028e+04 12 -1.01992145e+05 -4.56511147e+04 7.45196684e+04 | -1.01992145e+05 -4.56511147e+04 7.45196684e+04 13 3.55810455e+04 4.60368368e+04 2.39953312e+04 | 3.55810455e+04 4.60368368e+04 2.39953312e+04 14 8.59735479e+04 -1.83778649e+04 -8.81417968e+04 | 8.59735479e+04 -1.83778649e+04 -8.81417968e+04 15 -1.95624485e+04 1.79921429e+04 -1.03732028e+04 | -1.95624485e+04 1.79921429e+04 -1.03732028e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 15588.884696987956 2^p V(r_1,...,r_N) = 15588.88469698796 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.60328713e+04 -1.91592632e+04 -6.34149758e+03 | -1.60328713e+04 -1.91592632e+04 -6.34149758e+03 1 1.28165695e+04 2.66875967e+04 -9.93991455e+03 | 1.28165695e+04 2.66875967e+04 -9.93991455e+03 2 -2.70173673e+02 -1.36445526e+04 1.27076911e+04 | -2.70173673e+02 -1.36445526e+04 1.27076911e+04 3 3.48647548e+03 6.11621905e+03 3.57372102e+03 | 3.48647548e+03 6.11621905e+03 3.57372102e+03 4 -1.60328713e+04 -1.91592632e+04 -6.34149758e+03 | -1.60328713e+04 -1.91592632e+04 -6.34149758e+03 5 1.28165695e+04 2.66875967e+04 -9.93991455e+03 | 1.28165695e+04 2.66875967e+04 -9.93991455e+03 6 -2.70173673e+02 -1.36445526e+04 1.27076911e+04 | -2.70173673e+02 -1.36445526e+04 1.27076911e+04 7 3.48647548e+03 6.11621905e+03 3.57372102e+03 | 3.48647548e+03 6.11621905e+03 3.57372102e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 43711.293335512775 2^p V(r_1,...,r_N) = 43711.2933355131 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.54277540e+04 2.46676218e+04 1.04192386e+04 | -3.54277540e+04 2.46676218e+04 1.04192386e+04 1 3.21826711e+04 -3.08264420e+04 1.04438647e+04 | 3.21826711e+04 -3.08264420e+04 1.04438647e+04 2 8.92834405e+03 1.36015300e+04 -1.60361598e+04 | 8.92834405e+03 1.36015300e+04 -1.60361598e+04 3 -5.68326119e+03 -7.44270981e+03 -4.82694344e+03 | -5.68326119e+03 -7.44270981e+03 -4.82694344e+03 4 -3.54277540e+04 2.46676218e+04 1.04192386e+04 | -3.54277540e+04 2.46676218e+04 1.04192386e+04 5 3.21826711e+04 -3.08264420e+04 1.04438647e+04 | 3.21826711e+04 -3.08264420e+04 1.04438647e+04 6 8.92834405e+03 1.36015300e+04 -1.60361598e+04 | 8.92834405e+03 1.36015300e+04 -1.60361598e+04 7 -5.68326119e+03 -7.44270981e+03 -4.82694344e+03 | -5.68326119e+03 -7.44270981e+03 -4.82694344e+03 8 -3.54277540e+04 2.46676218e+04 1.04192386e+04 | -3.54277540e+04 2.46676218e+04 1.04192386e+04 9 3.21826711e+04 -3.08264420e+04 1.04438647e+04 | 3.21826711e+04 -3.08264420e+04 1.04438647e+04 10 8.92834405e+03 1.36015300e+04 -1.60361598e+04 | 8.92834405e+03 1.36015300e+04 -1.60361598e+04 11 -5.68326119e+03 -7.44270981e+03 -4.82694344e+03 | -5.68326119e+03 -7.44270981e+03 -4.82694344e+03 12 -3.54277540e+04 2.46676218e+04 1.04192386e+04 | -3.54277540e+04 2.46676218e+04 1.04192386e+04 13 3.21826711e+04 -3.08264420e+04 1.04438647e+04 | 3.21826711e+04 -3.08264420e+04 1.04438647e+04 14 8.92834405e+03 1.36015300e+04 -1.60361598e+04 | 8.92834405e+03 1.36015300e+04 -1.60361598e+04 15 -5.68326119e+03 -7.44270981e+03 -4.82694344e+03 | -5.68326119e+03 -7.44270981e+03 -4.82694344e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 13623.864714002502 2^p V(r_1,...,r_N) = 13623.864714002513 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.61345858e+04 -2.10151710e+04 -9.95401123e+03 | -1.61345858e+04 -2.10151710e+04 -9.95401123e+03 1 1.33159699e+04 7.68014128e+03 -1.06114415e+04 | 1.33159699e+04 7.68014128e+03 -1.06114415e+04 2 4.56282947e+03 6.17906216e+03 7.30441821e+03 | 4.56282947e+03 6.17906216e+03 7.30441821e+03 3 -1.74421363e+03 7.15596758e+03 1.32610345e+04 | -1.74421363e+03 7.15596758e+03 1.32610345e+04 4 -1.61345858e+04 -2.10151710e+04 -9.95401123e+03 | -1.61345858e+04 -2.10151710e+04 -9.95401123e+03 5 1.33159699e+04 7.68014128e+03 -1.06114415e+04 | 1.33159699e+04 7.68014128e+03 -1.06114415e+04 6 4.56282947e+03 6.17906216e+03 7.30441821e+03 | 4.56282947e+03 6.17906216e+03 7.30441821e+03 7 -1.74421363e+03 7.15596758e+03 1.32610345e+04 | -1.74421363e+03 7.15596758e+03 1.32610345e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 18373.573773107128 2^p V(r_1,...,r_N) = 18373.573773107157 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.38773100e+04 -5.99489409e+03 -1.19330211e+04 | -1.38773100e+04 -5.99489409e+03 -1.19330211e+04 1 2.93710447e+04 9.09458815e+03 2.52373696e+04 | 2.93710447e+04 9.09458815e+03 2.52373696e+04 2 1.56908793e+04 -3.31597482e+03 8.89899737e+03 | 1.56908793e+04 -3.31597482e+03 8.89899737e+03 3 -3.11846140e+04 2.16280753e+02 -2.22033459e+04 | -3.11846140e+04 2.16280753e+02 -2.22033459e+04 4 -1.38773100e+04 -5.99489409e+03 -1.19330211e+04 | -1.38773100e+04 -5.99489409e+03 -1.19330211e+04 5 2.93710447e+04 9.09458815e+03 2.52373696e+04 | 2.93710447e+04 9.09458815e+03 2.52373696e+04 6 1.56908793e+04 -3.31597482e+03 8.89899737e+03 | 1.56908793e+04 -3.31597482e+03 8.89899737e+03 7 -3.11846140e+04 2.16280753e+02 -2.22033459e+04 | -3.11846140e+04 2.16280753e+02 -2.22033459e+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)) = 23768.496040516486 2^p V(r_1,...,r_N) = 23768.496040516 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.58997904e+03 2.66843336e+03 -7.59355010e+03 | -4.58997904e+03 2.66843336e+03 -7.59355010e+03 1 1.13559387e+03 7.71134907e+02 -2.68539960e+03 | 1.13559387e+03 7.71134907e+02 -2.68539960e+03 2 6.76322997e+03 1.15792654e+03 5.64700811e+03 | 6.76322997e+03 1.15792654e+03 5.64700811e+03 3 -3.30884480e+03 -4.59749481e+03 4.63194159e+03 | -3.30884480e+03 -4.59749481e+03 4.63194159e+03 4 -4.58997904e+03 2.66843336e+03 -7.59355010e+03 | -4.58997904e+03 2.66843336e+03 -7.59355010e+03 5 1.13559387e+03 7.71134907e+02 -2.68539960e+03 | 1.13559387e+03 7.71134907e+02 -2.68539960e+03 6 6.76322997e+03 1.15792654e+03 5.64700811e+03 | 6.76322997e+03 1.15792654e+03 5.64700811e+03 7 -3.30884480e+03 -4.59749481e+03 4.63194159e+03 | -3.30884480e+03 -4.59749481e+03 4.63194159e+03 8 -4.58997904e+03 2.66843336e+03 -7.59355010e+03 | -4.58997904e+03 2.66843336e+03 -7.59355010e+03 9 1.13559387e+03 7.71134907e+02 -2.68539960e+03 | 1.13559387e+03 7.71134907e+02 -2.68539960e+03 10 6.76322997e+03 1.15792654e+03 5.64700811e+03 | 6.76322997e+03 1.15792654e+03 5.64700811e+03 11 -3.30884480e+03 -4.59749481e+03 4.63194159e+03 | -3.30884480e+03 -4.59749481e+03 4.63194159e+03 12 -4.58997904e+03 2.66843336e+03 -7.59355010e+03 | -4.58997904e+03 2.66843336e+03 -7.59355010e+03 13 1.13559387e+03 7.71134907e+02 -2.68539960e+03 | 1.13559387e+03 7.71134907e+02 -2.68539960e+03 14 6.76322997e+03 1.15792654e+03 5.64700811e+03 | 6.76322997e+03 1.15792654e+03 5.64700811e+03 15 -3.30884480e+03 -4.59749481e+03 4.63194159e+03 | -3.30884480e+03 -4.59749481e+03 4.63194159e+03 16 -4.58997904e+03 2.66843336e+03 -7.59355010e+03 | -4.58997904e+03 2.66843336e+03 -7.59355010e+03 17 1.13559387e+03 7.71134907e+02 -2.68539960e+03 | 1.13559387e+03 7.71134907e+02 -2.68539960e+03 18 6.76322997e+03 1.15792654e+03 5.64700811e+03 | 6.76322997e+03 1.15792654e+03 5.64700811e+03 19 -3.30884480e+03 -4.59749481e+03 4.63194159e+03 | -3.30884480e+03 -4.59749481e+03 4.63194159e+03 20 -4.58997904e+03 2.66843336e+03 -7.59355010e+03 | -4.58997904e+03 2.66843336e+03 -7.59355010e+03 21 1.13559387e+03 7.71134907e+02 -2.68539960e+03 | 1.13559387e+03 7.71134907e+02 -2.68539960e+03 22 6.76322997e+03 1.15792654e+03 5.64700811e+03 | 6.76322997e+03 1.15792654e+03 5.64700811e+03 23 -3.30884480e+03 -4.59749481e+03 4.63194159e+03 | -3.30884480e+03 -4.59749481e+03 4.63194159e+03 24 -4.58997904e+03 2.66843336e+03 -7.59355010e+03 | -4.58997904e+03 2.66843336e+03 -7.59355010e+03 25 1.13559387e+03 7.71134907e+02 -2.68539960e+03 | 1.13559387e+03 7.71134907e+02 -2.68539960e+03 26 6.76322997e+03 1.15792654e+03 5.64700811e+03 | 6.76322997e+03 1.15792654e+03 5.64700811e+03 27 -3.30884480e+03 -4.59749481e+03 4.63194159e+03 | -3.30884480e+03 -4.59749481e+03 4.63194159e+03 28 -4.58997904e+03 2.66843336e+03 -7.59355010e+03 | -4.58997904e+03 2.66843336e+03 -7.59355010e+03 29 1.13559387e+03 7.71134907e+02 -2.68539960e+03 | 1.13559387e+03 7.71134907e+02 -2.68539960e+03 30 6.76322997e+03 1.15792654e+03 5.64700811e+03 | 6.76322997e+03 1.15792654e+03 5.64700811e+03 31 -3.30884480e+03 -4.59749481e+03 4.63194159e+03 | -3.30884480e+03 -4.59749481e+03 4.63194159e+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)) = 12579.851895749307 2^p V(r_1,...,r_N) = 12579.851895749298 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.48160176e+03 -3.98271636e+03 -8.77553081e+03 | 4.48160176e+03 -3.98271636e+03 -8.77553081e+03 1 4.76840243e+02 3.12248117e+03 -3.58792516e+03 | 4.76840243e+02 3.12248117e+03 -3.58792516e+03 2 -6.54691910e+03 -4.23513826e+03 7.73800360e+03 | -6.54691910e+03 -4.23513826e+03 7.73800360e+03 3 1.58847710e+03 5.09537345e+03 4.62545236e+03 | 1.58847710e+03 5.09537345e+03 4.62545236e+03 4 4.48160176e+03 -3.98271636e+03 -8.77553081e+03 | 4.48160176e+03 -3.98271636e+03 -8.77553081e+03 5 4.76840243e+02 3.12248117e+03 -3.58792516e+03 | 4.76840243e+02 3.12248117e+03 -3.58792516e+03 6 -6.54691910e+03 -4.23513826e+03 7.73800360e+03 | -6.54691910e+03 -4.23513826e+03 7.73800360e+03 7 1.58847710e+03 5.09537345e+03 4.62545236e+03 | 1.58847710e+03 5.09537345e+03 4.62545236e+03 8 4.48160176e+03 -3.98271636e+03 -8.77553081e+03 | 4.48160176e+03 -3.98271636e+03 -8.77553081e+03 9 4.76840243e+02 3.12248117e+03 -3.58792516e+03 | 4.76840243e+02 3.12248117e+03 -3.58792516e+03 10 -6.54691910e+03 -4.23513826e+03 7.73800360e+03 | -6.54691910e+03 -4.23513826e+03 7.73800360e+03 11 1.58847710e+03 5.09537345e+03 4.62545236e+03 | 1.58847710e+03 5.09537345e+03 4.62545236e+03 12 4.48160176e+03 -3.98271636e+03 -8.77553081e+03 | 4.48160176e+03 -3.98271636e+03 -8.77553081e+03 13 4.76840243e+02 3.12248117e+03 -3.58792516e+03 | 4.76840243e+02 3.12248117e+03 -3.58792516e+03 14 -6.54691910e+03 -4.23513826e+03 7.73800360e+03 | -6.54691910e+03 -4.23513826e+03 7.73800360e+03 15 1.58847710e+03 5.09537345e+03 4.62545236e+03 | 1.58847710e+03 5.09537345e+03 4.62545236e+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)) = 4371.6416482073455 2^p V(r_1,...,r_N) = 4371.641648207346 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.28467435e+03 -1.40041350e+03 1.28160322e+03 | 1.28467435e+03 -1.40041350e+03 1.28160322e+03 1 -5.85938636e+02 8.34932448e+02 -5.59024286e+02 | -5.85938636e+02 8.34932448e+02 -5.59024286e+02 2 -1.15418249e+03 -8.81256544e+02 -2.06376539e+03 | -1.15418249e+03 -8.81256544e+02 -2.06376539e+03 3 4.55446775e+02 1.44673760e+03 1.34118645e+03 | 4.55446775e+02 1.44673760e+03 1.34118645e+03 4 1.28467435e+03 -1.40041350e+03 1.28160322e+03 | 1.28467435e+03 -1.40041350e+03 1.28160322e+03 5 -5.85938636e+02 8.34932448e+02 -5.59024286e+02 | -5.85938636e+02 8.34932448e+02 -5.59024286e+02 6 -1.15418249e+03 -8.81256544e+02 -2.06376539e+03 | -1.15418249e+03 -8.81256544e+02 -2.06376539e+03 7 4.55446775e+02 1.44673760e+03 1.34118645e+03 | 4.55446775e+02 1.44673760e+03 1.34118645e+03 8 1.28467435e+03 -1.40041350e+03 1.28160322e+03 | 1.28467435e+03 -1.40041350e+03 1.28160322e+03 9 -5.85938636e+02 8.34932448e+02 -5.59024286e+02 | -5.85938636e+02 8.34932448e+02 -5.59024286e+02 10 -1.15418249e+03 -8.81256544e+02 -2.06376539e+03 | -1.15418249e+03 -8.81256544e+02 -2.06376539e+03 11 4.55446775e+02 1.44673760e+03 1.34118645e+03 | 4.55446775e+02 1.44673760e+03 1.34118645e+03 12 1.28467435e+03 -1.40041350e+03 1.28160322e+03 | 1.28467435e+03 -1.40041350e+03 1.28160322e+03 13 -5.85938636e+02 8.34932448e+02 -5.59024286e+02 | -5.85938636e+02 8.34932448e+02 -5.59024286e+02 14 -1.15418249e+03 -8.81256544e+02 -2.06376539e+03 | -1.15418249e+03 -8.81256544e+02 -2.06376539e+03 15 4.55446775e+02 1.44673760e+03 1.34118645e+03 | 4.55446775e+02 1.44673760e+03 1.34118645e+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)) = 2844.6254520935713 2^p V(r_1,...,r_N) = 2844.6254520935704 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.53167911e+03 -1.09579139e+03 -2.17818587e+03 | 1.53167911e+03 -1.09579139e+03 -2.17818587e+03 1 -3.52827211e+03 9.35912647e+02 -3.70604818e+03 | -3.52827211e+03 9.35912647e+02 -3.70604818e+03 2 -2.16038229e+03 -1.85739675e+03 2.01028274e+03 | -2.16038229e+03 -1.85739675e+03 2.01028274e+03 3 4.15697530e+03 2.01727549e+03 3.87395132e+03 | 4.15697530e+03 2.01727549e+03 3.87395132e+03 4 1.53167911e+03 -1.09579139e+03 -2.17818587e+03 | 1.53167911e+03 -1.09579139e+03 -2.17818587e+03 5 -3.52827211e+03 9.35912647e+02 -3.70604818e+03 | -3.52827211e+03 9.35912647e+02 -3.70604818e+03 6 -2.16038229e+03 -1.85739675e+03 2.01028274e+03 | -2.16038229e+03 -1.85739675e+03 2.01028274e+03 7 4.15697530e+03 2.01727549e+03 3.87395132e+03 | 4.15697530e+03 2.01727549e+03 3.87395132e+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)) = 22891.599073499314 2^p V(r_1,...,r_N) = 22891.59907349931 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.91554843e+04 -7.83809472e+02 -1.83823302e+04 | -1.91554843e+04 -7.83809472e+02 -1.83823302e+04 1 6.62421482e+03 3.86123501e+03 -5.64830695e+03 | 6.62421482e+03 3.86123501e+03 -5.64830695e+03 2 1.88248851e+04 -7.58765500e+02 1.94528155e+04 | 1.88248851e+04 -7.58765500e+02 1.94528155e+04 3 -6.29361565e+03 -2.31866003e+03 4.57782161e+03 | -6.29361565e+03 -2.31866003e+03 4.57782161e+03 4 -1.91554843e+04 -7.83809472e+02 -1.83823302e+04 | -1.91554843e+04 -7.83809472e+02 -1.83823302e+04 5 6.62421482e+03 3.86123501e+03 -5.64830695e+03 | 6.62421482e+03 3.86123501e+03 -5.64830695e+03 6 1.88248851e+04 -7.58765500e+02 1.94528155e+04 | 1.88248851e+04 -7.58765500e+02 1.94528155e+04 7 -6.29361565e+03 -2.31866003e+03 4.57782161e+03 | -6.29361565e+03 -2.31866003e+03 4.57782161e+03 8 -1.91554843e+04 -7.83809472e+02 -1.83823302e+04 | -1.91554843e+04 -7.83809472e+02 -1.83823302e+04 9 6.62421482e+03 3.86123501e+03 -5.64830695e+03 | 6.62421482e+03 3.86123501e+03 -5.64830695e+03 10 1.88248851e+04 -7.58765500e+02 1.94528155e+04 | 1.88248851e+04 -7.58765500e+02 1.94528155e+04 11 -6.29361565e+03 -2.31866003e+03 4.57782161e+03 | -6.29361565e+03 -2.31866003e+03 4.57782161e+03 12 -1.91554843e+04 -7.83809472e+02 -1.83823302e+04 | -1.91554843e+04 -7.83809472e+02 -1.83823302e+04 13 6.62421482e+03 3.86123501e+03 -5.64830695e+03 | 6.62421482e+03 3.86123501e+03 -5.64830695e+03 14 1.88248851e+04 -7.58765500e+02 1.94528155e+04 | 1.88248851e+04 -7.58765500e+02 1.94528155e+04 15 -6.29361565e+03 -2.31866003e+03 4.57782161e+03 | -6.29361565e+03 -2.31866003e+03 4.57782161e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1552.6901901460278 2^p V(r_1,...,r_N) = 1552.6901901460287 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.06733976e+03 -5.46605180e+02 -9.25460374e+02 | -1.06733976e+03 -5.46605180e+02 -9.25460374e+02 1 9.94448201e+02 1.33922616e+03 -1.14985157e+03 | 9.94448201e+02 1.33922616e+03 -1.14985157e+03 2 1.73623601e+03 -2.21536523e+03 1.50531518e+03 | 1.73623601e+03 -2.21536523e+03 1.50531518e+03 3 -1.66334446e+03 1.42274424e+03 5.69996769e+02 | -1.66334446e+03 1.42274424e+03 5.69996769e+02 4 -1.06733976e+03 -5.46605180e+02 -9.25460374e+02 | -1.06733976e+03 -5.46605180e+02 -9.25460374e+02 5 9.94448201e+02 1.33922616e+03 -1.14985157e+03 | 9.94448201e+02 1.33922616e+03 -1.14985157e+03 6 1.73623601e+03 -2.21536523e+03 1.50531518e+03 | 1.73623601e+03 -2.21536523e+03 1.50531518e+03 7 -1.66334446e+03 1.42274424e+03 5.69996769e+02 | -1.66334446e+03 1.42274424e+03 5.69996769e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 4662.481261136779 2^p V(r_1,...,r_N) = 4662.481261136777 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.02204511e+03 -9.15361416e+03 8.61160469e+03 | -2.02204511e+03 -9.15361416e+03 8.61160469e+03 1 1.75950478e+03 8.22478587e+02 1.35087136e+03 | 1.75950478e+03 8.22478587e+02 1.35087136e+03 2 1.95324004e+03 -1.74040815e+03 -6.43262702e+02 | 1.95324004e+03 -1.74040815e+03 -6.43262702e+02 3 -1.69069971e+03 1.00715437e+04 -9.31921335e+03 | -1.69069971e+03 1.00715437e+04 -9.31921335e+03 4 -2.02204511e+03 -9.15361416e+03 8.61160469e+03 | -2.02204511e+03 -9.15361416e+03 8.61160469e+03 5 1.75950478e+03 8.22478587e+02 1.35087136e+03 | 1.75950478e+03 8.22478587e+02 1.35087136e+03 6 1.95324004e+03 -1.74040815e+03 -6.43262702e+02 | 1.95324004e+03 -1.74040815e+03 -6.43262702e+02 7 -1.69069971e+03 1.00715437e+04 -9.31921335e+03 | -1.69069971e+03 1.00715437e+04 -9.31921335e+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)) = 7967552.270264254 2^p V(r_1,...,r_N) = 7967552.270263384 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.43427250e+06 -3.99902239e+05 -1.43604229e+06 | 1.43427250e+06 -3.99902239e+05 -1.43604229e+06 1 -6.79017498e+05 1.68744657e+06 -1.55542549e+06 | -6.79017498e+05 1.68744657e+06 -1.55542549e+06 2 -2.59460398e+06 -2.97775568e+06 2.16318413e+06 | -2.59460398e+06 -2.97775568e+06 2.16318413e+06 3 1.83934898e+06 1.69021135e+06 8.28283645e+05 | 1.83934898e+06 1.69021135e+06 8.28283645e+05 4 1.43427250e+06 -3.99902239e+05 -1.43604229e+06 | 1.43427250e+06 -3.99902239e+05 -1.43604229e+06 5 -6.79017498e+05 1.68744657e+06 -1.55542549e+06 | -6.79017498e+05 1.68744657e+06 -1.55542549e+06 6 -2.59460398e+06 -2.97775568e+06 2.16318413e+06 | -2.59460398e+06 -2.97775568e+06 2.16318413e+06 7 1.83934898e+06 1.69021135e+06 8.28283645e+05 | 1.83934898e+06 1.69021135e+06 8.28283645e+05 8 1.43427250e+06 -3.99902239e+05 -1.43604229e+06 | 1.43427250e+06 -3.99902239e+05 -1.43604229e+06 9 -6.79017498e+05 1.68744657e+06 -1.55542549e+06 | -6.79017498e+05 1.68744657e+06 -1.55542549e+06 10 -2.59460398e+06 -2.97775568e+06 2.16318413e+06 | -2.59460398e+06 -2.97775568e+06 2.16318413e+06 11 1.83934898e+06 1.69021135e+06 8.28283645e+05 | 1.83934898e+06 1.69021135e+06 8.28283645e+05 12 1.43427250e+06 -3.99902239e+05 -1.43604229e+06 | 1.43427250e+06 -3.99902239e+05 -1.43604229e+06 13 -6.79017498e+05 1.68744657e+06 -1.55542549e+06 | -6.79017498e+05 1.68744657e+06 -1.55542549e+06 14 -2.59460398e+06 -2.97775568e+06 2.16318413e+06 | -2.59460398e+06 -2.97775568e+06 2.16318413e+06 15 1.83934898e+06 1.69021135e+06 8.28283645e+05 | 1.83934898e+06 1.69021135e+06 8.28283645e+05 16 1.43427250e+06 -3.99902239e+05 -1.43604229e+06 | 1.43427250e+06 -3.99902239e+05 -1.43604229e+06 17 -6.79017498e+05 1.68744657e+06 -1.55542549e+06 | -6.79017498e+05 1.68744657e+06 -1.55542549e+06 18 -2.59460398e+06 -2.97775568e+06 2.16318413e+06 | -2.59460398e+06 -2.97775568e+06 2.16318413e+06 19 1.83934898e+06 1.69021135e+06 8.28283645e+05 | 1.83934898e+06 1.69021135e+06 8.28283645e+05 20 1.43427250e+06 -3.99902239e+05 -1.43604229e+06 | 1.43427250e+06 -3.99902239e+05 -1.43604229e+06 21 -6.79017498e+05 1.68744657e+06 -1.55542549e+06 | -6.79017498e+05 1.68744657e+06 -1.55542549e+06 22 -2.59460398e+06 -2.97775568e+06 2.16318413e+06 | -2.59460398e+06 -2.97775568e+06 2.16318413e+06 23 1.83934898e+06 1.69021135e+06 8.28283645e+05 | 1.83934898e+06 1.69021135e+06 8.28283645e+05 24 1.43427250e+06 -3.99902239e+05 -1.43604229e+06 | 1.43427250e+06 -3.99902239e+05 -1.43604229e+06 25 -6.79017498e+05 1.68744657e+06 -1.55542549e+06 | -6.79017498e+05 1.68744657e+06 -1.55542549e+06 26 -2.59460398e+06 -2.97775568e+06 2.16318413e+06 | -2.59460398e+06 -2.97775568e+06 2.16318413e+06 27 1.83934898e+06 1.69021135e+06 8.28283645e+05 | 1.83934898e+06 1.69021135e+06 8.28283645e+05 28 1.43427250e+06 -3.99902239e+05 -1.43604229e+06 | 1.43427250e+06 -3.99902239e+05 -1.43604229e+06 29 -6.79017498e+05 1.68744657e+06 -1.55542549e+06 | -6.79017498e+05 1.68744657e+06 -1.55542549e+06 30 -2.59460398e+06 -2.97775568e+06 2.16318413e+06 | -2.59460398e+06 -2.97775568e+06 2.16318413e+06 31 1.83934898e+06 1.69021135e+06 8.28283645e+05 | 1.83934898e+06 1.69021135e+06 8.28283645e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2346716.5714519024 2^p V(r_1,...,r_N) = 2346716.571451921 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.22959098e+06 -7.63218177e+05 -1.32738306e+06 | -1.22959098e+06 -7.63218177e+05 -1.32738306e+06 1 3.02100903e+05 7.94170354e+05 -7.59620485e+05 | 3.02100903e+05 7.94170354e+05 -7.59620485e+05 2 6.91877363e+05 -7.06666412e+05 1.46387757e+06 | 6.91877363e+05 -7.06666412e+05 1.46387757e+06 3 2.35612714e+05 6.75714234e+05 6.23125976e+05 | 2.35612714e+05 6.75714234e+05 6.23125976e+05 4 -1.22959098e+06 -7.63218177e+05 -1.32738306e+06 | -1.22959098e+06 -7.63218177e+05 -1.32738306e+06 5 3.02100903e+05 7.94170354e+05 -7.59620485e+05 | 3.02100903e+05 7.94170354e+05 -7.59620485e+05 6 6.91877363e+05 -7.06666412e+05 1.46387757e+06 | 6.91877363e+05 -7.06666412e+05 1.46387757e+06 7 2.35612714e+05 6.75714234e+05 6.23125976e+05 | 2.35612714e+05 6.75714234e+05 6.23125976e+05 8 -1.22959098e+06 -7.63218177e+05 -1.32738306e+06 | -1.22959098e+06 -7.63218177e+05 -1.32738306e+06 9 3.02100903e+05 7.94170354e+05 -7.59620485e+05 | 3.02100903e+05 7.94170354e+05 -7.59620485e+05 10 6.91877363e+05 -7.06666412e+05 1.46387757e+06 | 6.91877363e+05 -7.06666412e+05 1.46387757e+06 11 2.35612714e+05 6.75714234e+05 6.23125976e+05 | 2.35612714e+05 6.75714234e+05 6.23125976e+05 12 -1.22959098e+06 -7.63218177e+05 -1.32738306e+06 | -1.22959098e+06 -7.63218177e+05 -1.32738306e+06 13 3.02100903e+05 7.94170354e+05 -7.59620485e+05 | 3.02100903e+05 7.94170354e+05 -7.59620485e+05 14 6.91877363e+05 -7.06666412e+05 1.46387757e+06 | 6.91877363e+05 -7.06666412e+05 1.46387757e+06 15 2.35612714e+05 6.75714234e+05 6.23125976e+05 | 2.35612714e+05 6.75714234e+05 6.23125976e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1869477.6108382784 2^p V(r_1,...,r_N) = 1869477.610838299 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.14229855e+05 -3.08384954e+05 3.10812017e+05 | -5.14229855e+05 -3.08384954e+05 3.10812017e+05 1 1.20763720e+06 5.47100638e+05 1.36849526e+06 | 1.20763720e+06 5.47100638e+05 1.36849526e+06 2 2.60387792e+05 -7.46310061e+05 -7.10231796e+05 | 2.60387792e+05 -7.46310061e+05 -7.10231796e+05 3 -9.53795132e+05 5.07594377e+05 -9.69075486e+05 | -9.53795132e+05 5.07594377e+05 -9.69075486e+05 4 -5.14229855e+05 -3.08384954e+05 3.10812017e+05 | -5.14229855e+05 -3.08384954e+05 3.10812017e+05 5 1.20763720e+06 5.47100638e+05 1.36849526e+06 | 1.20763720e+06 5.47100638e+05 1.36849526e+06 6 2.60387792e+05 -7.46310061e+05 -7.10231796e+05 | 2.60387792e+05 -7.46310061e+05 -7.10231796e+05 7 -9.53795132e+05 5.07594377e+05 -9.69075486e+05 | -9.53795132e+05 5.07594377e+05 -9.69075486e+05 8 -5.14229855e+05 -3.08384954e+05 3.10812017e+05 | -5.14229855e+05 -3.08384954e+05 3.10812017e+05 9 1.20763720e+06 5.47100638e+05 1.36849526e+06 | 1.20763720e+06 5.47100638e+05 1.36849526e+06 10 2.60387792e+05 -7.46310061e+05 -7.10231796e+05 | 2.60387792e+05 -7.46310061e+05 -7.10231796e+05 11 -9.53795132e+05 5.07594377e+05 -9.69075486e+05 | -9.53795132e+05 5.07594377e+05 -9.69075486e+05 12 -5.14229855e+05 -3.08384954e+05 3.10812017e+05 | -5.14229855e+05 -3.08384954e+05 3.10812017e+05 13 1.20763720e+06 5.47100638e+05 1.36849526e+06 | 1.20763720e+06 5.47100638e+05 1.36849526e+06 14 2.60387792e+05 -7.46310061e+05 -7.10231796e+05 | 2.60387792e+05 -7.46310061e+05 -7.10231796e+05 15 -9.53795132e+05 5.07594377e+05 -9.69075486e+05 | -9.53795132e+05 5.07594377e+05 -9.69075486e+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)) = 695782.0853235623 2^p V(r_1,...,r_N) = 695782.0853235614 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.87485204e+05 -1.94514144e+05 -5.95063938e+05 | 4.87485204e+05 -1.94514144e+05 -5.95063938e+05 1 2.20264668e+04 6.86348989e+05 -6.39708408e+05 | 2.20264668e+04 6.86348989e+05 -6.39708408e+05 2 -3.31589229e+05 -6.82645518e+05 1.01897511e+06 | -3.31589229e+05 -6.82645518e+05 1.01897511e+06 3 -1.77922442e+05 1.90810673e+05 2.15797236e+05 | -1.77922442e+05 1.90810673e+05 2.15797236e+05 4 4.87485204e+05 -1.94514144e+05 -5.95063938e+05 | 4.87485204e+05 -1.94514144e+05 -5.95063938e+05 5 2.20264668e+04 6.86348989e+05 -6.39708408e+05 | 2.20264668e+04 6.86348989e+05 -6.39708408e+05 6 -3.31589229e+05 -6.82645518e+05 1.01897511e+06 | -3.31589229e+05 -6.82645518e+05 1.01897511e+06 7 -1.77922442e+05 1.90810673e+05 2.15797236e+05 | -1.77922442e+05 1.90810673e+05 2.15797236e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1882835.7934179788 2^p V(r_1,...,r_N) = 1882835.7934179823 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.02033718e+06 9.60870178e+05 -1.92071469e+05 | -1.02033718e+06 9.60870178e+05 -1.92071469e+05 1 1.23383613e+06 -6.89704915e+05 -3.41504108e+05 | 1.23383613e+06 -6.89704915e+05 -3.41504108e+05 2 7.69758245e+05 -5.50687160e+05 2.12220645e+05 | 7.69758245e+05 -5.50687160e+05 2.12220645e+05 3 -9.83257198e+05 2.79521898e+05 3.21354932e+05 | -9.83257198e+05 2.79521898e+05 3.21354932e+05 4 -1.02033718e+06 9.60870178e+05 -1.92071469e+05 | -1.02033718e+06 9.60870178e+05 -1.92071469e+05 5 1.23383613e+06 -6.89704915e+05 -3.41504108e+05 | 1.23383613e+06 -6.89704915e+05 -3.41504108e+05 6 7.69758245e+05 -5.50687160e+05 2.12220645e+05 | 7.69758245e+05 -5.50687160e+05 2.12220645e+05 7 -9.83257198e+05 2.79521898e+05 3.21354932e+05 | -9.83257198e+05 2.79521898e+05 3.21354932e+05 8 -1.02033718e+06 9.60870178e+05 -1.92071469e+05 | -1.02033718e+06 9.60870178e+05 -1.92071469e+05 9 1.23383613e+06 -6.89704915e+05 -3.41504108e+05 | 1.23383613e+06 -6.89704915e+05 -3.41504108e+05 10 7.69758245e+05 -5.50687160e+05 2.12220645e+05 | 7.69758245e+05 -5.50687160e+05 2.12220645e+05 11 -9.83257198e+05 2.79521898e+05 3.21354932e+05 | -9.83257198e+05 2.79521898e+05 3.21354932e+05 12 -1.02033718e+06 9.60870178e+05 -1.92071469e+05 | -1.02033718e+06 9.60870178e+05 -1.92071469e+05 13 1.23383613e+06 -6.89704915e+05 -3.41504108e+05 | 1.23383613e+06 -6.89704915e+05 -3.41504108e+05 14 7.69758245e+05 -5.50687160e+05 2.12220645e+05 | 7.69758245e+05 -5.50687160e+05 2.12220645e+05 15 -9.83257198e+05 2.79521898e+05 3.21354932e+05 | -9.83257198e+05 2.79521898e+05 3.21354932e+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)) = 781678.6012831772 2^p V(r_1,...,r_N) = 781678.6012831758 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.42805085e+05 -6.74762013e+05 -8.75727508e+05 | -3.42805085e+05 -6.74762013e+05 -8.75727508e+05 1 5.15118489e+05 2.73620777e+04 -7.70025339e+05 | 5.15118489e+05 2.73620777e+04 -7.70025339e+05 2 3.09368851e+05 7.12736696e+04 2.83811601e+05 | 3.09368851e+05 7.12736696e+04 2.83811601e+05 3 -4.81682255e+05 5.76126266e+05 1.36194125e+06 | -4.81682255e+05 5.76126266e+05 1.36194125e+06 4 -3.42805085e+05 -6.74762013e+05 -8.75727508e+05 | -3.42805085e+05 -6.74762013e+05 -8.75727508e+05 5 5.15118489e+05 2.73620777e+04 -7.70025339e+05 | 5.15118489e+05 2.73620777e+04 -7.70025339e+05 6 3.09368851e+05 7.12736696e+04 2.83811601e+05 | 3.09368851e+05 7.12736696e+04 2.83811601e+05 7 -4.81682255e+05 5.76126266e+05 1.36194125e+06 | -4.81682255e+05 5.76126266e+05 1.36194125e+06 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1709958.8029191694 2^p V(r_1,...,r_N) = 1709958.8029191706 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.57552408e+06 -1.72391830e+06 -3.35497790e+05 | -1.57552408e+06 -1.72391830e+06 -3.35497790e+05 1 2.68130216e+06 1.87600954e+06 -1.76738034e+06 | 2.68130216e+06 1.87600954e+06 -1.76738034e+06 2 6.99089476e+05 -9.67605654e+05 4.34166703e+05 | 6.99089476e+05 -9.67605654e+05 4.34166703e+05 3 -1.80486756e+06 8.15514418e+05 1.66871142e+06 | -1.80486756e+06 8.15514418e+05 1.66871142e+06 4 -1.57552408e+06 -1.72391830e+06 -3.35497790e+05 | -1.57552408e+06 -1.72391830e+06 -3.35497790e+05 5 2.68130216e+06 1.87600954e+06 -1.76738034e+06 | 2.68130216e+06 1.87600954e+06 -1.76738034e+06 6 6.99089476e+05 -9.67605654e+05 4.34166703e+05 | 6.99089476e+05 -9.67605654e+05 4.34166703e+05 7 -1.80486756e+06 8.15514418e+05 1.66871142e+06 | -1.80486756e+06 8.15514418e+05 1.66871142e+06 ------------------------------------------------------------------------------------------------------------------------ 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)) = 54797.25438858059 2^p V(r_1,...,r_N) = 54797.25438857998 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.73996879e+03 -7.21643262e+03 -1.01970977e+03 | -5.73996879e+03 -7.21643262e+03 -1.01970977e+03 1 8.29381932e+03 1.17327724e+04 -2.51282257e+03 | 8.29381932e+03 1.17327724e+04 -2.51282257e+03 2 4.61575129e+03 -1.11931846e+04 5.93856284e+03 | 4.61575129e+03 -1.11931846e+04 5.93856284e+03 3 -7.16960182e+03 6.67684475e+03 -2.40603050e+03 | -7.16960182e+03 6.67684475e+03 -2.40603050e+03 4 -5.73996879e+03 -7.21643262e+03 -1.01970977e+03 | -5.73996879e+03 -7.21643262e+03 -1.01970977e+03 5 8.29381932e+03 1.17327724e+04 -2.51282257e+03 | 8.29381932e+03 1.17327724e+04 -2.51282257e+03 6 4.61575129e+03 -1.11931846e+04 5.93856284e+03 | 4.61575129e+03 -1.11931846e+04 5.93856284e+03 7 -7.16960182e+03 6.67684475e+03 -2.40603050e+03 | -7.16960182e+03 6.67684475e+03 -2.40603050e+03 8 -5.73996879e+03 -7.21643262e+03 -1.01970977e+03 | -5.73996879e+03 -7.21643262e+03 -1.01970977e+03 9 8.29381932e+03 1.17327724e+04 -2.51282257e+03 | 8.29381932e+03 1.17327724e+04 -2.51282257e+03 10 4.61575129e+03 -1.11931846e+04 5.93856284e+03 | 4.61575129e+03 -1.11931846e+04 5.93856284e+03 11 -7.16960182e+03 6.67684475e+03 -2.40603050e+03 | -7.16960182e+03 6.67684475e+03 -2.40603050e+03 12 -5.73996879e+03 -7.21643262e+03 -1.01970977e+03 | -5.73996879e+03 -7.21643262e+03 -1.01970977e+03 13 8.29381932e+03 1.17327724e+04 -2.51282257e+03 | 8.29381932e+03 1.17327724e+04 -2.51282257e+03 14 4.61575129e+03 -1.11931846e+04 5.93856284e+03 | 4.61575129e+03 -1.11931846e+04 5.93856284e+03 15 -7.16960182e+03 6.67684475e+03 -2.40603050e+03 | -7.16960182e+03 6.67684475e+03 -2.40603050e+03 16 -5.73996879e+03 -7.21643262e+03 -1.01970977e+03 | -5.73996879e+03 -7.21643262e+03 -1.01970977e+03 17 8.29381932e+03 1.17327724e+04 -2.51282257e+03 | 8.29381932e+03 1.17327724e+04 -2.51282257e+03 18 4.61575129e+03 -1.11931846e+04 5.93856284e+03 | 4.61575129e+03 -1.11931846e+04 5.93856284e+03 19 -7.16960182e+03 6.67684475e+03 -2.40603050e+03 | -7.16960182e+03 6.67684475e+03 -2.40603050e+03 20 -5.73996879e+03 -7.21643262e+03 -1.01970977e+03 | -5.73996879e+03 -7.21643262e+03 -1.01970977e+03 21 8.29381932e+03 1.17327724e+04 -2.51282257e+03 | 8.29381932e+03 1.17327724e+04 -2.51282257e+03 22 4.61575129e+03 -1.11931846e+04 5.93856284e+03 | 4.61575129e+03 -1.11931846e+04 5.93856284e+03 23 -7.16960182e+03 6.67684475e+03 -2.40603050e+03 | -7.16960182e+03 6.67684475e+03 -2.40603050e+03 24 -5.73996879e+03 -7.21643262e+03 -1.01970977e+03 | -5.73996879e+03 -7.21643262e+03 -1.01970977e+03 25 8.29381932e+03 1.17327724e+04 -2.51282257e+03 | 8.29381932e+03 1.17327724e+04 -2.51282257e+03 26 4.61575129e+03 -1.11931846e+04 5.93856284e+03 | 4.61575129e+03 -1.11931846e+04 5.93856284e+03 27 -7.16960182e+03 6.67684475e+03 -2.40603050e+03 | -7.16960182e+03 6.67684475e+03 -2.40603050e+03 28 -5.73996879e+03 -7.21643262e+03 -1.01970977e+03 | -5.73996879e+03 -7.21643262e+03 -1.01970977e+03 29 8.29381932e+03 1.17327724e+04 -2.51282257e+03 | 8.29381932e+03 1.17327724e+04 -2.51282257e+03 30 4.61575129e+03 -1.11931846e+04 5.93856284e+03 | 4.61575129e+03 -1.11931846e+04 5.93856284e+03 31 -7.16960182e+03 6.67684475e+03 -2.40603050e+03 | -7.16960182e+03 6.67684475e+03 -2.40603050e+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)) = 42507.89922696955 2^p V(r_1,...,r_N) = 42507.89922696919 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.35990221e+04 -4.79550346e+03 -9.32285843e+03 | -1.35990221e+04 -4.79550346e+03 -9.32285843e+03 1 1.68181328e+04 6.59768612e+03 -1.28963781e+04 | 1.68181328e+04 6.59768612e+03 -1.28963781e+04 2 2.38185542e+04 1.76234250e+04 8.23116076e+03 | 2.38185542e+04 1.76234250e+04 8.23116076e+03 3 -2.70376648e+04 -1.94256077e+04 1.39880758e+04 | -2.70376648e+04 -1.94256077e+04 1.39880758e+04 4 -1.35990221e+04 -4.79550346e+03 -9.32285843e+03 | -1.35990221e+04 -4.79550346e+03 -9.32285843e+03 5 1.68181328e+04 6.59768612e+03 -1.28963781e+04 | 1.68181328e+04 6.59768612e+03 -1.28963781e+04 6 2.38185542e+04 1.76234250e+04 8.23116076e+03 | 2.38185542e+04 1.76234250e+04 8.23116076e+03 7 -2.70376648e+04 -1.94256077e+04 1.39880758e+04 | -2.70376648e+04 -1.94256077e+04 1.39880758e+04 8 -1.35990221e+04 -4.79550346e+03 -9.32285843e+03 | -1.35990221e+04 -4.79550346e+03 -9.32285843e+03 9 1.68181328e+04 6.59768612e+03 -1.28963781e+04 | 1.68181328e+04 6.59768612e+03 -1.28963781e+04 10 2.38185542e+04 1.76234250e+04 8.23116076e+03 | 2.38185542e+04 1.76234250e+04 8.23116076e+03 11 -2.70376648e+04 -1.94256077e+04 1.39880758e+04 | -2.70376648e+04 -1.94256077e+04 1.39880758e+04 12 -1.35990221e+04 -4.79550346e+03 -9.32285843e+03 | -1.35990221e+04 -4.79550346e+03 -9.32285843e+03 13 1.68181328e+04 6.59768612e+03 -1.28963781e+04 | 1.68181328e+04 6.59768612e+03 -1.28963781e+04 14 2.38185542e+04 1.76234250e+04 8.23116076e+03 | 2.38185542e+04 1.76234250e+04 8.23116076e+03 15 -2.70376648e+04 -1.94256077e+04 1.39880758e+04 | -2.70376648e+04 -1.94256077e+04 1.39880758e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 37587.74678242297 2^p V(r_1,...,r_N) = 37587.74678242277 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.33917749e+03 -1.24488914e+04 -1.22741711e+04 | -9.33917749e+03 -1.24488914e+04 -1.22741711e+04 1 1.97218015e+04 7.69956342e+03 -1.96928368e+04 | 1.97218015e+04 7.69956342e+03 -1.96928368e+04 2 1.17391808e+04 -8.40546089e+03 6.11141121e+03 | 1.17391808e+04 -8.40546089e+03 6.11141121e+03 3 -2.21218048e+04 1.31547889e+04 2.58555967e+04 | -2.21218048e+04 1.31547889e+04 2.58555967e+04 4 -9.33917749e+03 -1.24488914e+04 -1.22741711e+04 | -9.33917749e+03 -1.24488914e+04 -1.22741711e+04 5 1.97218015e+04 7.69956342e+03 -1.96928368e+04 | 1.97218015e+04 7.69956342e+03 -1.96928368e+04 6 1.17391808e+04 -8.40546089e+03 6.11141121e+03 | 1.17391808e+04 -8.40546089e+03 6.11141121e+03 7 -2.21218048e+04 1.31547889e+04 2.58555967e+04 | -2.21218048e+04 1.31547889e+04 2.58555967e+04 8 -9.33917749e+03 -1.24488914e+04 -1.22741711e+04 | -9.33917749e+03 -1.24488914e+04 -1.22741711e+04 9 1.97218015e+04 7.69956342e+03 -1.96928368e+04 | 1.97218015e+04 7.69956342e+03 -1.96928368e+04 10 1.17391808e+04 -8.40546089e+03 6.11141121e+03 | 1.17391808e+04 -8.40546089e+03 6.11141121e+03 11 -2.21218048e+04 1.31547889e+04 2.58555967e+04 | -2.21218048e+04 1.31547889e+04 2.58555967e+04 12 -9.33917749e+03 -1.24488914e+04 -1.22741711e+04 | -9.33917749e+03 -1.24488914e+04 -1.22741711e+04 13 1.97218015e+04 7.69956342e+03 -1.96928368e+04 | 1.97218015e+04 7.69956342e+03 -1.96928368e+04 14 1.17391808e+04 -8.40546089e+03 6.11141121e+03 | 1.17391808e+04 -8.40546089e+03 6.11141121e+03 15 -2.21218048e+04 1.31547889e+04 2.58555967e+04 | -2.21218048e+04 1.31547889e+04 2.58555967e+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)) = 5244.191962627516 2^p V(r_1,...,r_N) = 5244.191962627519 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.47492817e+03 -4.14286526e+03 -3.72475171e+03 | 4.47492817e+03 -4.14286526e+03 -3.72475171e+03 1 -3.09637706e+03 4.62627209e+03 -1.20638706e+03 | -3.09637706e+03 4.62627209e+03 -1.20638706e+03 2 -4.64649596e+03 -4.96345310e+03 2.89249474e+03 | -4.64649596e+03 -4.96345310e+03 2.89249474e+03 3 3.26794485e+03 4.48004627e+03 2.03864403e+03 | 3.26794485e+03 4.48004627e+03 2.03864403e+03 4 4.47492817e+03 -4.14286526e+03 -3.72475171e+03 | 4.47492817e+03 -4.14286526e+03 -3.72475171e+03 5 -3.09637706e+03 4.62627209e+03 -1.20638706e+03 | -3.09637706e+03 4.62627209e+03 -1.20638706e+03 6 -4.64649596e+03 -4.96345310e+03 2.89249474e+03 | -4.64649596e+03 -4.96345310e+03 2.89249474e+03 7 3.26794485e+03 4.48004627e+03 2.03864403e+03 | 3.26794485e+03 4.48004627e+03 2.03864403e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 119840.2748408359 2^p V(r_1,...,r_N) = 119840.27484083638 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.49665185e+04 7.69648165e+04 5.60038752e+04 | -1.49665185e+04 7.69648165e+04 5.60038752e+04 1 8.83663893e+04 -3.43136305e+04 6.42100900e+04 | 8.83663893e+04 -3.43136305e+04 6.42100900e+04 2 1.56222917e+04 8.12656381e+03 -9.51688959e+03 | 1.56222917e+04 8.12656381e+03 -9.51688959e+03 3 -8.90221625e+04 -5.07777498e+04 -1.10697076e+05 | -8.90221625e+04 -5.07777498e+04 -1.10697076e+05 4 -1.49665185e+04 7.69648165e+04 5.60038752e+04 | -1.49665185e+04 7.69648165e+04 5.60038752e+04 5 8.83663893e+04 -3.43136305e+04 6.42100900e+04 | 8.83663893e+04 -3.43136305e+04 6.42100900e+04 6 1.56222917e+04 8.12656381e+03 -9.51688959e+03 | 1.56222917e+04 8.12656381e+03 -9.51688959e+03 7 -8.90221625e+04 -5.07777498e+04 -1.10697076e+05 | -8.90221625e+04 -5.07777498e+04 -1.10697076e+05 8 -1.49665185e+04 7.69648165e+04 5.60038752e+04 | -1.49665185e+04 7.69648165e+04 5.60038752e+04 9 8.83663893e+04 -3.43136305e+04 6.42100900e+04 | 8.83663893e+04 -3.43136305e+04 6.42100900e+04 10 1.56222917e+04 8.12656381e+03 -9.51688959e+03 | 1.56222917e+04 8.12656381e+03 -9.51688959e+03 11 -8.90221625e+04 -5.07777498e+04 -1.10697076e+05 | -8.90221625e+04 -5.07777498e+04 -1.10697076e+05 12 -1.49665185e+04 7.69648165e+04 5.60038752e+04 | -1.49665185e+04 7.69648165e+04 5.60038752e+04 13 8.83663893e+04 -3.43136305e+04 6.42100900e+04 | 8.83663893e+04 -3.43136305e+04 6.42100900e+04 14 1.56222917e+04 8.12656381e+03 -9.51688959e+03 | 1.56222917e+04 8.12656381e+03 -9.51688959e+03 15 -8.90221625e+04 -5.07777498e+04 -1.10697076e+05 | -8.90221625e+04 -5.07777498e+04 -1.10697076e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 5871.8833321905195 2^p V(r_1,...,r_N) = 5871.883332190525 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.91482184e+03 -3.24573046e+03 -2.63203486e+03 | -6.91482184e+03 -3.24573046e+03 -2.63203486e+03 1 6.04225354e+03 3.21845814e+03 -2.80320717e+03 | 6.04225354e+03 3.21845814e+03 -2.80320717e+03 2 3.99772307e+03 1.34456658e+03 2.50653565e+03 | 3.99772307e+03 1.34456658e+03 2.50653565e+03 3 -3.12515477e+03 -1.31729426e+03 2.92870639e+03 | -3.12515477e+03 -1.31729426e+03 2.92870639e+03 4 -6.91482184e+03 -3.24573046e+03 -2.63203486e+03 | -6.91482184e+03 -3.24573046e+03 -2.63203486e+03 5 6.04225354e+03 3.21845814e+03 -2.80320717e+03 | 6.04225354e+03 3.21845814e+03 -2.80320717e+03 6 3.99772307e+03 1.34456658e+03 2.50653565e+03 | 3.99772307e+03 1.34456658e+03 2.50653565e+03 7 -3.12515477e+03 -1.31729426e+03 2.92870639e+03 | -3.12515477e+03 -1.31729426e+03 2.92870639e+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)) = 16812.477202332764 2^p V(r_1,...,r_N) = 16812.477202332757 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.26346562e+03 -2.13286854e+04 1.41820985e+04 | -9.26346562e+03 -2.13286854e+04 1.41820985e+04 1 1.46654269e+04 1.20682697e+04 9.95976539e+03 | 1.46654269e+04 1.20682697e+04 9.95976539e+03 2 9.49475698e+03 -6.44560162e+03 -3.56906159e+03 | 9.49475698e+03 -6.44560162e+03 -3.56906159e+03 3 -1.48967183e+04 1.57060173e+04 -2.05728023e+04 | -1.48967183e+04 1.57060173e+04 -2.05728023e+04 4 -9.26346562e+03 -2.13286854e+04 1.41820985e+04 | -9.26346562e+03 -2.13286854e+04 1.41820985e+04 5 1.46654269e+04 1.20682697e+04 9.95976539e+03 | 1.46654269e+04 1.20682697e+04 9.95976539e+03 6 9.49475698e+03 -6.44560162e+03 -3.56906159e+03 | 9.49475698e+03 -6.44560162e+03 -3.56906159e+03 7 -1.48967183e+04 1.57060173e+04 -2.05728023e+04 | -1.48967183e+04 1.57060173e+04 -2.05728023e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 25042.974589676025 2^p V(r_1,...,r_N) = 25042.97458967623 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.80182013e+03 -1.23894235e+04 -1.11785867e+04 | -2.80182013e+03 -1.23894235e+04 -1.11785867e+04 1 2.08453993e+03 9.99339841e+02 -1.93922372e+03 | 2.08453993e+03 9.99339841e+02 -1.93922372e+03 2 2.62501569e+03 -2.54139548e+03 1.07122851e+03 | 2.62501569e+03 -2.54139548e+03 1.07122851e+03 3 -1.90773548e+03 1.39314791e+04 1.20465819e+04 | -1.90773548e+03 1.39314791e+04 1.20465819e+04 4 -2.80182013e+03 -1.23894235e+04 -1.11785867e+04 | -2.80182013e+03 -1.23894235e+04 -1.11785867e+04 5 2.08453993e+03 9.99339841e+02 -1.93922372e+03 | 2.08453993e+03 9.99339841e+02 -1.93922372e+03 6 2.62501569e+03 -2.54139548e+03 1.07122851e+03 | 2.62501569e+03 -2.54139548e+03 1.07122851e+03 7 -1.90773548e+03 1.39314791e+04 1.20465819e+04 | -1.90773548e+03 1.39314791e+04 1.20465819e+04 8 -2.80182013e+03 -1.23894235e+04 -1.11785867e+04 | -2.80182013e+03 -1.23894235e+04 -1.11785867e+04 9 2.08453993e+03 9.99339841e+02 -1.93922372e+03 | 2.08453993e+03 9.99339841e+02 -1.93922372e+03 10 2.62501569e+03 -2.54139548e+03 1.07122851e+03 | 2.62501569e+03 -2.54139548e+03 1.07122851e+03 11 -1.90773548e+03 1.39314791e+04 1.20465819e+04 | -1.90773548e+03 1.39314791e+04 1.20465819e+04 12 -2.80182013e+03 -1.23894235e+04 -1.11785867e+04 | -2.80182013e+03 -1.23894235e+04 -1.11785867e+04 13 2.08453993e+03 9.99339841e+02 -1.93922372e+03 | 2.08453993e+03 9.99339841e+02 -1.93922372e+03 14 2.62501569e+03 -2.54139548e+03 1.07122851e+03 | 2.62501569e+03 -2.54139548e+03 1.07122851e+03 15 -1.90773548e+03 1.39314791e+04 1.20465819e+04 | -1.90773548e+03 1.39314791e+04 1.20465819e+04 16 -2.80182013e+03 -1.23894235e+04 -1.11785867e+04 | -2.80182013e+03 -1.23894235e+04 -1.11785867e+04 17 2.08453993e+03 9.99339841e+02 -1.93922372e+03 | 2.08453993e+03 9.99339841e+02 -1.93922372e+03 18 2.62501569e+03 -2.54139548e+03 1.07122851e+03 | 2.62501569e+03 -2.54139548e+03 1.07122851e+03 19 -1.90773548e+03 1.39314791e+04 1.20465819e+04 | -1.90773548e+03 1.39314791e+04 1.20465819e+04 20 -2.80182013e+03 -1.23894235e+04 -1.11785867e+04 | -2.80182013e+03 -1.23894235e+04 -1.11785867e+04 21 2.08453993e+03 9.99339841e+02 -1.93922372e+03 | 2.08453993e+03 9.99339841e+02 -1.93922372e+03 22 2.62501569e+03 -2.54139548e+03 1.07122851e+03 | 2.62501569e+03 -2.54139548e+03 1.07122851e+03 23 -1.90773548e+03 1.39314791e+04 1.20465819e+04 | -1.90773548e+03 1.39314791e+04 1.20465819e+04 24 -2.80182013e+03 -1.23894235e+04 -1.11785867e+04 | -2.80182013e+03 -1.23894235e+04 -1.11785867e+04 25 2.08453993e+03 9.99339841e+02 -1.93922372e+03 | 2.08453993e+03 9.99339841e+02 -1.93922372e+03 26 2.62501569e+03 -2.54139548e+03 1.07122851e+03 | 2.62501569e+03 -2.54139548e+03 1.07122851e+03 27 -1.90773548e+03 1.39314791e+04 1.20465819e+04 | -1.90773548e+03 1.39314791e+04 1.20465819e+04 28 -2.80182013e+03 -1.23894235e+04 -1.11785867e+04 | -2.80182013e+03 -1.23894235e+04 -1.11785867e+04 29 2.08453993e+03 9.99339841e+02 -1.93922372e+03 | 2.08453993e+03 9.99339841e+02 -1.93922372e+03 30 2.62501569e+03 -2.54139548e+03 1.07122851e+03 | 2.62501569e+03 -2.54139548e+03 1.07122851e+03 31 -1.90773548e+03 1.39314791e+04 1.20465819e+04 | -1.90773548e+03 1.39314791e+04 1.20465819e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2196.3671102347907 2^p V(r_1,...,r_N) = 2196.367110234782 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.02565225e+03 5.45144938e+02 -5.05987235e+02 | 1.02565225e+03 5.45144938e+02 -5.05987235e+02 1 -8.24782478e+02 -5.04778249e+02 -3.12696543e+02 | -8.24782478e+02 -5.04778249e+02 -3.12696543e+02 2 -1.20836531e+03 -1.49614668e+02 4.97885231e+02 | -1.20836531e+03 -1.49614668e+02 4.97885231e+02 3 1.00749554e+03 1.09247980e+02 3.20798548e+02 | 1.00749554e+03 1.09247980e+02 3.20798548e+02 4 1.02565225e+03 5.45144938e+02 -5.05987235e+02 | 1.02565225e+03 5.45144938e+02 -5.05987235e+02 5 -8.24782478e+02 -5.04778249e+02 -3.12696543e+02 | -8.24782478e+02 -5.04778249e+02 -3.12696543e+02 6 -1.20836531e+03 -1.49614668e+02 4.97885231e+02 | -1.20836531e+03 -1.49614668e+02 4.97885231e+02 7 1.00749554e+03 1.09247980e+02 3.20798548e+02 | 1.00749554e+03 1.09247980e+02 3.20798548e+02 8 1.02565225e+03 5.45144938e+02 -5.05987235e+02 | 1.02565225e+03 5.45144938e+02 -5.05987235e+02 9 -8.24782478e+02 -5.04778249e+02 -3.12696543e+02 | -8.24782478e+02 -5.04778249e+02 -3.12696543e+02 10 -1.20836531e+03 -1.49614668e+02 4.97885231e+02 | -1.20836531e+03 -1.49614668e+02 4.97885231e+02 11 1.00749554e+03 1.09247980e+02 3.20798548e+02 | 1.00749554e+03 1.09247980e+02 3.20798548e+02 12 1.02565225e+03 5.45144938e+02 -5.05987235e+02 | 1.02565225e+03 5.45144938e+02 -5.05987235e+02 13 -8.24782478e+02 -5.04778249e+02 -3.12696543e+02 | -8.24782478e+02 -5.04778249e+02 -3.12696543e+02 14 -1.20836531e+03 -1.49614668e+02 4.97885231e+02 | -1.20836531e+03 -1.49614668e+02 4.97885231e+02 15 1.00749554e+03 1.09247980e+02 3.20798548e+02 | 1.00749554e+03 1.09247980e+02 3.20798548e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 4954.7488423645755 2^p V(r_1,...,r_N) = 4954.748842364591 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.44185077e+03 -3.01379019e+03 1.94881293e+03 | 1.44185077e+03 -3.01379019e+03 1.94881293e+03 1 -1.88251523e+03 1.65212403e+03 -7.37186326e+02 | -1.88251523e+03 1.65212403e+03 -7.37186326e+02 2 -8.34533132e+02 -1.35538552e+03 -6.52105209e+01 | -8.34533132e+02 -1.35538552e+03 -6.52105209e+01 3 1.27519760e+03 2.71705167e+03 -1.14641609e+03 | 1.27519760e+03 2.71705167e+03 -1.14641609e+03 4 1.44185077e+03 -3.01379019e+03 1.94881293e+03 | 1.44185077e+03 -3.01379019e+03 1.94881293e+03 5 -1.88251523e+03 1.65212403e+03 -7.37186326e+02 | -1.88251523e+03 1.65212403e+03 -7.37186326e+02 6 -8.34533132e+02 -1.35538552e+03 -6.52105209e+01 | -8.34533132e+02 -1.35538552e+03 -6.52105209e+01 7 1.27519760e+03 2.71705167e+03 -1.14641609e+03 | 1.27519760e+03 2.71705167e+03 -1.14641609e+03 8 1.44185077e+03 -3.01379019e+03 1.94881293e+03 | 1.44185077e+03 -3.01379019e+03 1.94881293e+03 9 -1.88251523e+03 1.65212403e+03 -7.37186326e+02 | -1.88251523e+03 1.65212403e+03 -7.37186326e+02 10 -8.34533132e+02 -1.35538552e+03 -6.52105209e+01 | -8.34533132e+02 -1.35538552e+03 -6.52105209e+01 11 1.27519760e+03 2.71705167e+03 -1.14641609e+03 | 1.27519760e+03 2.71705167e+03 -1.14641609e+03 12 1.44185077e+03 -3.01379019e+03 1.94881293e+03 | 1.44185077e+03 -3.01379019e+03 1.94881293e+03 13 -1.88251523e+03 1.65212403e+03 -7.37186326e+02 | -1.88251523e+03 1.65212403e+03 -7.37186326e+02 14 -8.34533132e+02 -1.35538552e+03 -6.52105209e+01 | -8.34533132e+02 -1.35538552e+03 -6.52105209e+01 15 1.27519760e+03 2.71705167e+03 -1.14641609e+03 | 1.27519760e+03 2.71705167e+03 -1.14641609e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2350.507213850109 2^p V(r_1,...,r_N) = 2350.507213850109 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.12465482e+03 -3.71093415e+03 -8.27510948e+02 | -3.12465482e+03 -3.71093415e+03 -8.27510948e+02 1 3.16036869e+03 3.52113444e+03 -7.30216032e+02 | 3.16036869e+03 3.52113444e+03 -7.30216032e+02 2 1.73475011e+03 -1.80042595e+03 2.60723540e+02 | 1.73475011e+03 -1.80042595e+03 2.60723540e+02 3 -1.77046398e+03 1.99022566e+03 1.29700344e+03 | -1.77046398e+03 1.99022566e+03 1.29700344e+03 4 -3.12465482e+03 -3.71093415e+03 -8.27510948e+02 | -3.12465482e+03 -3.71093415e+03 -8.27510948e+02 5 3.16036869e+03 3.52113444e+03 -7.30216032e+02 | 3.16036869e+03 3.52113444e+03 -7.30216032e+02 6 1.73475011e+03 -1.80042595e+03 2.60723540e+02 | 1.73475011e+03 -1.80042595e+03 2.60723540e+02 7 -1.77046398e+03 1.99022566e+03 1.29700344e+03 | -1.77046398e+03 1.99022566e+03 1.29700344e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2783.4264304324806 2^p V(r_1,...,r_N) = 2783.426430432482 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.02298795e+03 -4.27719605e+02 9.16513653e+02 | -1.02298795e+03 -4.27719605e+02 9.16513653e+02 1 1.32530758e+03 -7.02965848e+02 1.11863988e+02 | 1.32530758e+03 -7.02965848e+02 1.11863988e+02 2 3.56843989e+02 9.06925633e+01 1.02746453e+02 | 3.56843989e+02 9.06925633e+01 1.02746453e+02 3 -6.59163619e+02 1.03999289e+03 -1.13112409e+03 | -6.59163619e+02 1.03999289e+03 -1.13112409e+03 4 -1.02298795e+03 -4.27719605e+02 9.16513653e+02 | -1.02298795e+03 -4.27719605e+02 9.16513653e+02 5 1.32530758e+03 -7.02965848e+02 1.11863988e+02 | 1.32530758e+03 -7.02965848e+02 1.11863988e+02 6 3.56843989e+02 9.06925633e+01 1.02746453e+02 | 3.56843989e+02 9.06925633e+01 1.02746453e+02 7 -6.59163619e+02 1.03999289e+03 -1.13112409e+03 | -6.59163619e+02 1.03999289e+03 -1.13112409e+03 8 -1.02298795e+03 -4.27719605e+02 9.16513653e+02 | -1.02298795e+03 -4.27719605e+02 9.16513653e+02 9 1.32530758e+03 -7.02965848e+02 1.11863988e+02 | 1.32530758e+03 -7.02965848e+02 1.11863988e+02 10 3.56843989e+02 9.06925633e+01 1.02746453e+02 | 3.56843989e+02 9.06925633e+01 1.02746453e+02 11 -6.59163619e+02 1.03999289e+03 -1.13112409e+03 | -6.59163619e+02 1.03999289e+03 -1.13112409e+03 12 -1.02298795e+03 -4.27719605e+02 9.16513653e+02 | -1.02298795e+03 -4.27719605e+02 9.16513653e+02 13 1.32530758e+03 -7.02965848e+02 1.11863988e+02 | 1.32530758e+03 -7.02965848e+02 1.11863988e+02 14 3.56843989e+02 9.06925633e+01 1.02746453e+02 | 3.56843989e+02 9.06925633e+01 1.02746453e+02 15 -6.59163619e+02 1.03999289e+03 -1.13112409e+03 | -6.59163619e+02 1.03999289e+03 -1.13112409e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 4046.695343873637 2^p V(r_1,...,r_N) = 4046.695343873639 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.53763912e+03 -1.55887614e+03 -3.65539736e+03 | -3.53763912e+03 -1.55887614e+03 -3.65539736e+03 1 1.20248080e+03 2.84148209e+03 -3.54038121e+03 | 1.20248080e+03 2.84148209e+03 -3.54038121e+03 2 6.03914080e+03 -5.13194587e+03 4.77915564e+03 | 6.03914080e+03 -5.13194587e+03 4.77915564e+03 3 -3.70398247e+03 3.84933992e+03 2.41662293e+03 | -3.70398247e+03 3.84933992e+03 2.41662293e+03 4 -3.53763912e+03 -1.55887614e+03 -3.65539736e+03 | -3.53763912e+03 -1.55887614e+03 -3.65539736e+03 5 1.20248080e+03 2.84148209e+03 -3.54038121e+03 | 1.20248080e+03 2.84148209e+03 -3.54038121e+03 6 6.03914080e+03 -5.13194587e+03 4.77915564e+03 | 6.03914080e+03 -5.13194587e+03 4.77915564e+03 7 -3.70398247e+03 3.84933992e+03 2.41662293e+03 | -3.70398247e+03 3.84933992e+03 2.41662293e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 954.1862660028371 2^p V(r_1,...,r_N) = 954.186266002838 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.62319016e+02 -1.22020437e+03 1.01577575e+03 | -3.62319016e+02 -1.22020437e+03 1.01577575e+03 1 4.99744287e+02 8.64394438e+02 7.91359021e+02 | 4.99744287e+02 8.64394438e+02 7.91359021e+02 2 3.29864370e+02 -8.20872110e+02 -6.99582513e+02 | 3.29864370e+02 -8.20872110e+02 -6.99582513e+02 3 -4.67289641e+02 1.17668204e+03 -1.10755226e+03 | -4.67289641e+02 1.17668204e+03 -1.10755226e+03 4 -3.62319016e+02 -1.22020437e+03 1.01577575e+03 | -3.62319016e+02 -1.22020437e+03 1.01577575e+03 5 4.99744287e+02 8.64394438e+02 7.91359021e+02 | 4.99744287e+02 8.64394438e+02 7.91359021e+02 6 3.29864370e+02 -8.20872110e+02 -6.99582513e+02 | 3.29864370e+02 -8.20872110e+02 -6.99582513e+02 7 -4.67289641e+02 1.17668204e+03 -1.10755226e+03 | -4.67289641e+02 1.17668204e+03 -1.10755226e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 595906.2327140165 2^p V(r_1,...,r_N) = 595906.2327139658 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.35848435e+04 5.07916312e+04 2.00349375e+05 | -9.35848435e+04 5.07916312e+04 2.00349375e+05 1 -6.97959590e+04 -5.95920469e+03 1.32917632e+05 | -6.97959590e+04 -5.95920469e+03 1.32917632e+05 2 9.21584152e+04 -2.61129260e+04 -2.13320567e+05 | 9.21584152e+04 -2.61129260e+04 -2.13320567e+05 3 7.12223873e+04 -1.87195005e+04 -1.19946440e+05 | 7.12223873e+04 -1.87195005e+04 -1.19946440e+05 4 -9.35848435e+04 5.07916312e+04 2.00349375e+05 | -9.35848435e+04 5.07916312e+04 2.00349375e+05 5 -6.97959590e+04 -5.95920469e+03 1.32917632e+05 | -6.97959590e+04 -5.95920469e+03 1.32917632e+05 6 9.21584152e+04 -2.61129260e+04 -2.13320567e+05 | 9.21584152e+04 -2.61129260e+04 -2.13320567e+05 7 7.12223873e+04 -1.87195005e+04 -1.19946440e+05 | 7.12223873e+04 -1.87195005e+04 -1.19946440e+05 8 -9.35848435e+04 5.07916312e+04 2.00349375e+05 | -9.35848435e+04 5.07916312e+04 2.00349375e+05 9 -6.97959590e+04 -5.95920469e+03 1.32917632e+05 | -6.97959590e+04 -5.95920469e+03 1.32917632e+05 10 9.21584152e+04 -2.61129260e+04 -2.13320567e+05 | 9.21584152e+04 -2.61129260e+04 -2.13320567e+05 11 7.12223873e+04 -1.87195005e+04 -1.19946440e+05 | 7.12223873e+04 -1.87195005e+04 -1.19946440e+05 12 -9.35848435e+04 5.07916312e+04 2.00349375e+05 | -9.35848435e+04 5.07916312e+04 2.00349375e+05 13 -6.97959590e+04 -5.95920469e+03 1.32917632e+05 | -6.97959590e+04 -5.95920469e+03 1.32917632e+05 14 9.21584152e+04 -2.61129260e+04 -2.13320567e+05 | 9.21584152e+04 -2.61129260e+04 -2.13320567e+05 15 7.12223873e+04 -1.87195005e+04 -1.19946440e+05 | 7.12223873e+04 -1.87195005e+04 -1.19946440e+05 16 -9.35848435e+04 5.07916312e+04 2.00349375e+05 | -9.35848435e+04 5.07916312e+04 2.00349375e+05 17 -6.97959590e+04 -5.95920469e+03 1.32917632e+05 | -6.97959590e+04 -5.95920469e+03 1.32917632e+05 18 9.21584152e+04 -2.61129260e+04 -2.13320567e+05 | 9.21584152e+04 -2.61129260e+04 -2.13320567e+05 19 7.12223873e+04 -1.87195005e+04 -1.19946440e+05 | 7.12223873e+04 -1.87195005e+04 -1.19946440e+05 20 -9.35848435e+04 5.07916312e+04 2.00349375e+05 | -9.35848435e+04 5.07916312e+04 2.00349375e+05 21 -6.97959590e+04 -5.95920469e+03 1.32917632e+05 | -6.97959590e+04 -5.95920469e+03 1.32917632e+05 22 9.21584152e+04 -2.61129260e+04 -2.13320567e+05 | 9.21584152e+04 -2.61129260e+04 -2.13320567e+05 23 7.12223873e+04 -1.87195005e+04 -1.19946440e+05 | 7.12223873e+04 -1.87195005e+04 -1.19946440e+05 24 -9.35848435e+04 5.07916312e+04 2.00349375e+05 | -9.35848435e+04 5.07916312e+04 2.00349375e+05 25 -6.97959590e+04 -5.95920469e+03 1.32917632e+05 | -6.97959590e+04 -5.95920469e+03 1.32917632e+05 26 9.21584152e+04 -2.61129260e+04 -2.13320567e+05 | 9.21584152e+04 -2.61129260e+04 -2.13320567e+05 27 7.12223873e+04 -1.87195005e+04 -1.19946440e+05 | 7.12223873e+04 -1.87195005e+04 -1.19946440e+05 28 -9.35848435e+04 5.07916312e+04 2.00349375e+05 | -9.35848435e+04 5.07916312e+04 2.00349375e+05 29 -6.97959590e+04 -5.95920469e+03 1.32917632e+05 | -6.97959590e+04 -5.95920469e+03 1.32917632e+05 30 9.21584152e+04 -2.61129260e+04 -2.13320567e+05 | 9.21584152e+04 -2.61129260e+04 -2.13320567e+05 31 7.12223873e+04 -1.87195005e+04 -1.19946440e+05 | 7.12223873e+04 -1.87195005e+04 -1.19946440e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 156603.11863411733 2^p V(r_1,...,r_N) = 156603.11863411622 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.10816032e+04 -4.21938256e+04 -9.74735641e+04 | -4.10816032e+04 -4.21938256e+04 -9.74735641e+04 1 2.54979391e+04 1.52719530e+04 -2.23315917e+04 | 2.54979391e+04 1.52719530e+04 -2.23315917e+04 2 7.70699542e+04 -5.62162921e+04 7.15022748e+04 | 7.70699542e+04 -5.62162921e+04 7.15022748e+04 3 -6.14862901e+04 8.31381647e+04 4.83028810e+04 | -6.14862901e+04 8.31381647e+04 4.83028810e+04 4 -4.10816032e+04 -4.21938256e+04 -9.74735641e+04 | -4.10816032e+04 -4.21938256e+04 -9.74735641e+04 5 2.54979391e+04 1.52719530e+04 -2.23315917e+04 | 2.54979391e+04 1.52719530e+04 -2.23315917e+04 6 7.70699542e+04 -5.62162921e+04 7.15022748e+04 | 7.70699542e+04 -5.62162921e+04 7.15022748e+04 7 -6.14862901e+04 8.31381647e+04 4.83028810e+04 | -6.14862901e+04 8.31381647e+04 4.83028810e+04 8 -4.10816032e+04 -4.21938256e+04 -9.74735641e+04 | -4.10816032e+04 -4.21938256e+04 -9.74735641e+04 9 2.54979391e+04 1.52719530e+04 -2.23315917e+04 | 2.54979391e+04 1.52719530e+04 -2.23315917e+04 10 7.70699542e+04 -5.62162921e+04 7.15022748e+04 | 7.70699542e+04 -5.62162921e+04 7.15022748e+04 11 -6.14862901e+04 8.31381647e+04 4.83028810e+04 | -6.14862901e+04 8.31381647e+04 4.83028810e+04 12 -4.10816032e+04 -4.21938256e+04 -9.74735641e+04 | -4.10816032e+04 -4.21938256e+04 -9.74735641e+04 13 2.54979391e+04 1.52719530e+04 -2.23315917e+04 | 2.54979391e+04 1.52719530e+04 -2.23315917e+04 14 7.70699542e+04 -5.62162921e+04 7.15022748e+04 | 7.70699542e+04 -5.62162921e+04 7.15022748e+04 15 -6.14862901e+04 8.31381647e+04 4.83028810e+04 | -6.14862901e+04 8.31381647e+04 4.83028810e+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)) = 100859.54931938027 2^p V(r_1,...,r_N) = 100859.54931938076 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.21802960e+04 -2.85695357e+04 6.20442939e+04 | -6.21802960e+04 -2.85695357e+04 6.20442939e+04 1 4.62850123e+03 1.83908940e+04 -1.47100991e+04 | 4.62850123e+03 1.83908940e+04 -1.47100991e+04 2 6.77480877e+04 -9.28655796e+03 -5.31662918e+04 | 6.77480877e+04 -9.28655796e+03 -5.31662918e+04 3 -1.01962930e+04 1.94651997e+04 5.83209692e+03 | -1.01962930e+04 1.94651997e+04 5.83209692e+03 4 -6.21802960e+04 -2.85695357e+04 6.20442939e+04 | -6.21802960e+04 -2.85695357e+04 6.20442939e+04 5 4.62850123e+03 1.83908940e+04 -1.47100991e+04 | 4.62850123e+03 1.83908940e+04 -1.47100991e+04 6 6.77480877e+04 -9.28655796e+03 -5.31662918e+04 | 6.77480877e+04 -9.28655796e+03 -5.31662918e+04 7 -1.01962930e+04 1.94651997e+04 5.83209692e+03 | -1.01962930e+04 1.94651997e+04 5.83209692e+03 8 -6.21802960e+04 -2.85695357e+04 6.20442939e+04 | -6.21802960e+04 -2.85695357e+04 6.20442939e+04 9 4.62850123e+03 1.83908940e+04 -1.47100991e+04 | 4.62850123e+03 1.83908940e+04 -1.47100991e+04 10 6.77480877e+04 -9.28655796e+03 -5.31662918e+04 | 6.77480877e+04 -9.28655796e+03 -5.31662918e+04 11 -1.01962930e+04 1.94651997e+04 5.83209692e+03 | -1.01962930e+04 1.94651997e+04 5.83209692e+03 12 -6.21802960e+04 -2.85695357e+04 6.20442939e+04 | -6.21802960e+04 -2.85695357e+04 6.20442939e+04 13 4.62850123e+03 1.83908940e+04 -1.47100991e+04 | 4.62850123e+03 1.83908940e+04 -1.47100991e+04 14 6.77480877e+04 -9.28655796e+03 -5.31662918e+04 | 6.77480877e+04 -9.28655796e+03 -5.31662918e+04 15 -1.01962930e+04 1.94651997e+04 5.83209692e+03 | -1.01962930e+04 1.94651997e+04 5.83209692e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 25171.305224530333 2^p V(r_1,...,r_N) = 25171.30522453035 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.31013911e+03 -1.61133214e+04 -1.17177147e+04 | -9.31013911e+03 -1.61133214e+04 -1.17177147e+04 1 1.80917476e+04 1.63974647e+04 -1.63026730e+04 | 1.80917476e+04 1.63974647e+04 -1.63026730e+04 2 1.66917794e+04 -2.26181279e+04 6.25411698e+03 | 1.66917794e+04 -2.26181279e+04 6.25411698e+03 3 -2.54733878e+04 2.23339847e+04 2.17662707e+04 | -2.54733878e+04 2.23339847e+04 2.17662707e+04 4 -9.31013911e+03 -1.61133214e+04 -1.17177147e+04 | -9.31013911e+03 -1.61133214e+04 -1.17177147e+04 5 1.80917476e+04 1.63974647e+04 -1.63026730e+04 | 1.80917476e+04 1.63974647e+04 -1.63026730e+04 6 1.66917794e+04 -2.26181279e+04 6.25411698e+03 | 1.66917794e+04 -2.26181279e+04 6.25411698e+03 7 -2.54733878e+04 2.23339847e+04 2.17662707e+04 | -2.54733878e+04 2.23339847e+04 2.17662707e+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)) = 139291.98439841243 2^p V(r_1,...,r_N) = 139291.9843984128 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.87935267e+04 2.43587209e+04 1.84030783e+04 | -1.87935267e+04 2.43587209e+04 1.84030783e+04 1 2.09599252e+04 7.52443936e+04 -8.24598827e+04 | 2.09599252e+04 7.52443936e+04 -8.24598827e+04 2 2.39227002e+04 -7.72235456e+04 6.96367295e+04 | 2.39227002e+04 -7.72235456e+04 6.96367295e+04 3 -2.60890987e+04 -2.23795688e+04 -5.57992506e+03 | -2.60890987e+04 -2.23795688e+04 -5.57992506e+03 4 -1.87935267e+04 2.43587209e+04 1.84030783e+04 | -1.87935267e+04 2.43587209e+04 1.84030783e+04 5 2.09599252e+04 7.52443936e+04 -8.24598827e+04 | 2.09599252e+04 7.52443936e+04 -8.24598827e+04 6 2.39227002e+04 -7.72235456e+04 6.96367295e+04 | 2.39227002e+04 -7.72235456e+04 6.96367295e+04 7 -2.60890987e+04 -2.23795688e+04 -5.57992506e+03 | -2.60890987e+04 -2.23795688e+04 -5.57992506e+03 8 -1.87935267e+04 2.43587209e+04 1.84030783e+04 | -1.87935267e+04 2.43587209e+04 1.84030783e+04 9 2.09599252e+04 7.52443936e+04 -8.24598827e+04 | 2.09599252e+04 7.52443936e+04 -8.24598827e+04 10 2.39227002e+04 -7.72235456e+04 6.96367295e+04 | 2.39227002e+04 -7.72235456e+04 6.96367295e+04 11 -2.60890987e+04 -2.23795688e+04 -5.57992506e+03 | -2.60890987e+04 -2.23795688e+04 -5.57992506e+03 12 -1.87935267e+04 2.43587209e+04 1.84030783e+04 | -1.87935267e+04 2.43587209e+04 1.84030783e+04 13 2.09599252e+04 7.52443936e+04 -8.24598827e+04 | 2.09599252e+04 7.52443936e+04 -8.24598827e+04 14 2.39227002e+04 -7.72235456e+04 6.96367295e+04 | 2.39227002e+04 -7.72235456e+04 6.96367295e+04 15 -2.60890987e+04 -2.23795688e+04 -5.57992506e+03 | -2.60890987e+04 -2.23795688e+04 -5.57992506e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 67984.87369448197 2^p V(r_1,...,r_N) = 67984.87369448201 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.16947832e+04 -7.66408897e+04 -4.07773302e+04 | -6.16947832e+04 -7.66408897e+04 -4.07773302e+04 1 5.46888762e+04 5.17775370e+04 -2.31554042e+04 | 5.46888762e+04 5.17775370e+04 -2.31554042e+04 2 6.76124247e+04 -5.66960786e+04 2.04079113e+04 | 6.76124247e+04 -5.66960786e+04 2.04079113e+04 3 -6.06065177e+04 8.15594313e+04 4.35248231e+04 | -6.06065177e+04 8.15594313e+04 4.35248231e+04 4 -6.16947832e+04 -7.66408897e+04 -4.07773302e+04 | -6.16947832e+04 -7.66408897e+04 -4.07773302e+04 5 5.46888762e+04 5.17775370e+04 -2.31554042e+04 | 5.46888762e+04 5.17775370e+04 -2.31554042e+04 6 6.76124247e+04 -5.66960786e+04 2.04079113e+04 | 6.76124247e+04 -5.66960786e+04 2.04079113e+04 7 -6.06065177e+04 8.15594313e+04 4.35248231e+04 | -6.06065177e+04 8.15594313e+04 4.35248231e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 56259.06969409552 2^p V(r_1,...,r_N) = 56259.069694095546 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.53959335e+04 -2.42130973e+04 -6.77998820e+04 | -5.53959335e+04 -2.42130973e+04 -6.77998820e+04 1 1.37690028e+04 2.22823862e+04 -1.85905879e+04 | 1.37690028e+04 2.22823862e+04 -1.85905879e+04 2 8.44639427e+04 -5.08677820e+04 7.18945573e+04 | 8.44639427e+04 -5.08677820e+04 7.18945573e+04 3 -4.28370120e+04 5.27984931e+04 1.44959126e+04 | -4.28370120e+04 5.27984931e+04 1.44959126e+04 4 -5.53959335e+04 -2.42130973e+04 -6.77998820e+04 | -5.53959335e+04 -2.42130973e+04 -6.77998820e+04 5 1.37690028e+04 2.22823862e+04 -1.85905879e+04 | 1.37690028e+04 2.22823862e+04 -1.85905879e+04 6 8.44639427e+04 -5.08677820e+04 7.18945573e+04 | 8.44639427e+04 -5.08677820e+04 7.18945573e+04 7 -4.28370120e+04 5.27984931e+04 1.44959126e+04 | -4.28370120e+04 5.27984931e+04 1.44959126e+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)) = 97517.03995659607 2^p V(r_1,...,r_N) = 97517.03995660393 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.49228786e+04 -2.30802659e+04 3.89331409e+03 | -2.49228786e+04 -2.30802659e+04 3.89331409e+03 1 2.72986606e+04 2.04937025e+04 -3.13427999e+03 | 2.72986606e+04 2.04937025e+04 -3.13427999e+03 2 8.93456373e+03 -3.90114799e+03 -7.66921641e+03 | 8.93456373e+03 -3.90114799e+03 -7.66921641e+03 3 -1.13103458e+04 6.48771139e+03 6.91018231e+03 | -1.13103458e+04 6.48771139e+03 6.91018231e+03 4 -2.49228786e+04 -2.30802659e+04 3.89331409e+03 | -2.49228786e+04 -2.30802659e+04 3.89331409e+03 5 2.72986606e+04 2.04937025e+04 -3.13427999e+03 | 2.72986606e+04 2.04937025e+04 -3.13427999e+03 6 8.93456373e+03 -3.90114799e+03 -7.66921641e+03 | 8.93456373e+03 -3.90114799e+03 -7.66921641e+03 7 -1.13103458e+04 6.48771139e+03 6.91018231e+03 | -1.13103458e+04 6.48771139e+03 6.91018231e+03 8 -2.49228786e+04 -2.30802659e+04 3.89331409e+03 | -2.49228786e+04 -2.30802659e+04 3.89331409e+03 9 2.72986606e+04 2.04937025e+04 -3.13427999e+03 | 2.72986606e+04 2.04937025e+04 -3.13427999e+03 10 8.93456373e+03 -3.90114799e+03 -7.66921641e+03 | 8.93456373e+03 -3.90114799e+03 -7.66921641e+03 11 -1.13103458e+04 6.48771139e+03 6.91018231e+03 | -1.13103458e+04 6.48771139e+03 6.91018231e+03 12 -2.49228786e+04 -2.30802659e+04 3.89331409e+03 | -2.49228786e+04 -2.30802659e+04 3.89331409e+03 13 2.72986606e+04 2.04937025e+04 -3.13427999e+03 | 2.72986606e+04 2.04937025e+04 -3.13427999e+03 14 8.93456373e+03 -3.90114799e+03 -7.66921641e+03 | 8.93456373e+03 -3.90114799e+03 -7.66921641e+03 15 -1.13103458e+04 6.48771139e+03 6.91018231e+03 | -1.13103458e+04 6.48771139e+03 6.91018231e+03 16 -2.49228786e+04 -2.30802659e+04 3.89331409e+03 | -2.49228786e+04 -2.30802659e+04 3.89331409e+03 17 2.72986606e+04 2.04937025e+04 -3.13427999e+03 | 2.72986606e+04 2.04937025e+04 -3.13427999e+03 18 8.93456373e+03 -3.90114799e+03 -7.66921641e+03 | 8.93456373e+03 -3.90114799e+03 -7.66921641e+03 19 -1.13103458e+04 6.48771139e+03 6.91018231e+03 | -1.13103458e+04 6.48771139e+03 6.91018231e+03 20 -2.49228786e+04 -2.30802659e+04 3.89331409e+03 | -2.49228786e+04 -2.30802659e+04 3.89331409e+03 21 2.72986606e+04 2.04937025e+04 -3.13427999e+03 | 2.72986606e+04 2.04937025e+04 -3.13427999e+03 22 8.93456373e+03 -3.90114799e+03 -7.66921641e+03 | 8.93456373e+03 -3.90114799e+03 -7.66921641e+03 23 -1.13103458e+04 6.48771139e+03 6.91018231e+03 | -1.13103458e+04 6.48771139e+03 6.91018231e+03 24 -2.49228786e+04 -2.30802659e+04 3.89331409e+03 | -2.49228786e+04 -2.30802659e+04 3.89331409e+03 25 2.72986606e+04 2.04937025e+04 -3.13427999e+03 | 2.72986606e+04 2.04937025e+04 -3.13427999e+03 26 8.93456373e+03 -3.90114799e+03 -7.66921641e+03 | 8.93456373e+03 -3.90114799e+03 -7.66921641e+03 27 -1.13103458e+04 6.48771139e+03 6.91018231e+03 | -1.13103458e+04 6.48771139e+03 6.91018231e+03 28 -2.49228786e+04 -2.30802659e+04 3.89331409e+03 | -2.49228786e+04 -2.30802659e+04 3.89331409e+03 29 2.72986606e+04 2.04937025e+04 -3.13427999e+03 | 2.72986606e+04 2.04937025e+04 -3.13427999e+03 30 8.93456373e+03 -3.90114799e+03 -7.66921641e+03 | 8.93456373e+03 -3.90114799e+03 -7.66921641e+03 31 -1.13103458e+04 6.48771139e+03 6.91018231e+03 | -1.13103458e+04 6.48771139e+03 6.91018231e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 34751.50561043352 2^p V(r_1,...,r_N) = 34751.50561043311 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.55058481e+03 2.18572236e+04 -2.17223045e+04 | -9.55058481e+03 2.18572236e+04 -2.17223045e+04 1 1.02668109e+04 -7.65268006e+03 -5.01706825e+03 | 1.02668109e+04 -7.65268006e+03 -5.01706825e+03 2 7.68937739e+03 4.25933281e+03 4.95737176e+03 | 7.68937739e+03 4.25933281e+03 4.95737176e+03 3 -8.40560345e+03 -1.84638764e+04 2.17820010e+04 | -8.40560345e+03 -1.84638764e+04 2.17820010e+04 4 -9.55058481e+03 2.18572236e+04 -2.17223045e+04 | -9.55058481e+03 2.18572236e+04 -2.17223045e+04 5 1.02668109e+04 -7.65268006e+03 -5.01706825e+03 | 1.02668109e+04 -7.65268006e+03 -5.01706825e+03 6 7.68937739e+03 4.25933281e+03 4.95737176e+03 | 7.68937739e+03 4.25933281e+03 4.95737176e+03 7 -8.40560345e+03 -1.84638764e+04 2.17820010e+04 | -8.40560345e+03 -1.84638764e+04 2.17820010e+04 8 -9.55058481e+03 2.18572236e+04 -2.17223045e+04 | -9.55058481e+03 2.18572236e+04 -2.17223045e+04 9 1.02668109e+04 -7.65268006e+03 -5.01706825e+03 | 1.02668109e+04 -7.65268006e+03 -5.01706825e+03 10 7.68937739e+03 4.25933281e+03 4.95737176e+03 | 7.68937739e+03 4.25933281e+03 4.95737176e+03 11 -8.40560345e+03 -1.84638764e+04 2.17820010e+04 | -8.40560345e+03 -1.84638764e+04 2.17820010e+04 12 -9.55058481e+03 2.18572236e+04 -2.17223045e+04 | -9.55058481e+03 2.18572236e+04 -2.17223045e+04 13 1.02668109e+04 -7.65268006e+03 -5.01706825e+03 | 1.02668109e+04 -7.65268006e+03 -5.01706825e+03 14 7.68937739e+03 4.25933281e+03 4.95737176e+03 | 7.68937739e+03 4.25933281e+03 4.95737176e+03 15 -8.40560345e+03 -1.84638764e+04 2.17820010e+04 | -8.40560345e+03 -1.84638764e+04 2.17820010e+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)) = 73626.20423408056 2^p V(r_1,...,r_N) = 73626.20423408074 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.17783445e+04 -5.58955886e+04 6.21619376e+04 | -1.17783445e+04 -5.58955886e+04 6.21619376e+04 1 1.19012910e+04 1.41961580e+04 -2.94273626e+01 | 1.19012910e+04 1.41961580e+04 -2.94273626e+01 2 2.20407852e+04 -1.18055073e+04 -1.59007736e+04 | 2.20407852e+04 -1.18055073e+04 -1.59007736e+04 3 -2.21637316e+04 5.35049380e+04 -4.62317366e+04 | -2.21637316e+04 5.35049380e+04 -4.62317366e+04 4 -1.17783445e+04 -5.58955886e+04 6.21619376e+04 | -1.17783445e+04 -5.58955886e+04 6.21619376e+04 5 1.19012910e+04 1.41961580e+04 -2.94273626e+01 | 1.19012910e+04 1.41961580e+04 -2.94273626e+01 6 2.20407852e+04 -1.18055073e+04 -1.59007736e+04 | 2.20407852e+04 -1.18055073e+04 -1.59007736e+04 7 -2.21637316e+04 5.35049380e+04 -4.62317366e+04 | -2.21637316e+04 5.35049380e+04 -4.62317366e+04 8 -1.17783445e+04 -5.58955886e+04 6.21619376e+04 | -1.17783445e+04 -5.58955886e+04 6.21619376e+04 9 1.19012910e+04 1.41961580e+04 -2.94273626e+01 | 1.19012910e+04 1.41961580e+04 -2.94273626e+01 10 2.20407852e+04 -1.18055073e+04 -1.59007736e+04 | 2.20407852e+04 -1.18055073e+04 -1.59007736e+04 11 -2.21637316e+04 5.35049380e+04 -4.62317366e+04 | -2.21637316e+04 5.35049380e+04 -4.62317366e+04 12 -1.17783445e+04 -5.58955886e+04 6.21619376e+04 | -1.17783445e+04 -5.58955886e+04 6.21619376e+04 13 1.19012910e+04 1.41961580e+04 -2.94273626e+01 | 1.19012910e+04 1.41961580e+04 -2.94273626e+01 14 2.20407852e+04 -1.18055073e+04 -1.59007736e+04 | 2.20407852e+04 -1.18055073e+04 -1.59007736e+04 15 -2.21637316e+04 5.35049380e+04 -4.62317366e+04 | -2.21637316e+04 5.35049380e+04 -4.62317366e+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)) = 11031.858632545467 2^p V(r_1,...,r_N) = 11031.858632545474 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.03702243e+04 -1.45583601e+04 -4.65358861e+03 | -1.03702243e+04 -1.45583601e+04 -4.65358861e+03 1 9.19369701e+03 1.27315462e+04 -6.57807781e+03 | 9.19369701e+03 1.27315462e+04 -6.57807781e+03 2 1.35640682e+03 -3.71021058e+03 4.32972721e+03 | 1.35640682e+03 -3.71021058e+03 4.32972721e+03 3 -1.79879538e+02 5.53702443e+03 6.90193921e+03 | -1.79879538e+02 5.53702443e+03 6.90193921e+03 4 -1.03702243e+04 -1.45583601e+04 -4.65358861e+03 | -1.03702243e+04 -1.45583601e+04 -4.65358861e+03 5 9.19369701e+03 1.27315462e+04 -6.57807781e+03 | 9.19369701e+03 1.27315462e+04 -6.57807781e+03 6 1.35640682e+03 -3.71021058e+03 4.32972721e+03 | 1.35640682e+03 -3.71021058e+03 4.32972721e+03 7 -1.79879538e+02 5.53702443e+03 6.90193921e+03 | -1.79879538e+02 5.53702443e+03 6.90193921e+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)) = 73791.86134979666 2^p V(r_1,...,r_N) = 73791.86134979661 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.47281841e+04 -4.81361728e+03 1.58987102e+04 | -2.47281841e+04 -4.81361728e+03 1.58987102e+04 1 1.61437057e+04 -8.45901307e+02 1.87160313e+04 | 1.61437057e+04 -8.45901307e+02 1.87160313e+04 2 3.90133832e+04 -2.09220584e+04 -2.76907246e+04 | 3.90133832e+04 -2.09220584e+04 -2.76907246e+04 3 -3.04289049e+04 2.65815770e+04 -6.92401694e+03 | -3.04289049e+04 2.65815770e+04 -6.92401694e+03 4 -2.47281841e+04 -4.81361728e+03 1.58987102e+04 | -2.47281841e+04 -4.81361728e+03 1.58987102e+04 5 1.61437057e+04 -8.45901307e+02 1.87160313e+04 | 1.61437057e+04 -8.45901307e+02 1.87160313e+04 6 3.90133832e+04 -2.09220584e+04 -2.76907246e+04 | 3.90133832e+04 -2.09220584e+04 -2.76907246e+04 7 -3.04289049e+04 2.65815770e+04 -6.92401694e+03 | -3.04289049e+04 2.65815770e+04 -6.92401694e+03 8 -2.47281841e+04 -4.81361728e+03 1.58987102e+04 | -2.47281841e+04 -4.81361728e+03 1.58987102e+04 9 1.61437057e+04 -8.45901307e+02 1.87160313e+04 | 1.61437057e+04 -8.45901307e+02 1.87160313e+04 10 3.90133832e+04 -2.09220584e+04 -2.76907246e+04 | 3.90133832e+04 -2.09220584e+04 -2.76907246e+04 11 -3.04289049e+04 2.65815770e+04 -6.92401694e+03 | -3.04289049e+04 2.65815770e+04 -6.92401694e+03 12 -2.47281841e+04 -4.81361728e+03 1.58987102e+04 | -2.47281841e+04 -4.81361728e+03 1.58987102e+04 13 1.61437057e+04 -8.45901307e+02 1.87160313e+04 | 1.61437057e+04 -8.45901307e+02 1.87160313e+04 14 3.90133832e+04 -2.09220584e+04 -2.76907246e+04 | 3.90133832e+04 -2.09220584e+04 -2.76907246e+04 15 -3.04289049e+04 2.65815770e+04 -6.92401694e+03 | -3.04289049e+04 2.65815770e+04 -6.92401694e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 44112.177144045556 2^p V(r_1,...,r_N) = 44112.177144045534 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.02030915e+03 -3.10531570e+04 -3.33795215e+04 | -8.02030915e+03 -3.10531570e+04 -3.33795215e+04 1 4.26220701e+03 7.55099521e+04 -6.66789732e+04 | 4.26220701e+03 7.55099521e+04 -6.66789732e+04 2 1.66627519e+04 -7.48998406e+04 6.46338346e+04 | 1.66627519e+04 -7.48998406e+04 6.46338346e+04 3 -1.29046497e+04 3.04430455e+04 3.54246601e+04 | -1.29046497e+04 3.04430455e+04 3.54246601e+04 4 -8.02030915e+03 -3.10531570e+04 -3.33795215e+04 | -8.02030915e+03 -3.10531570e+04 -3.33795215e+04 5 4.26220701e+03 7.55099521e+04 -6.66789732e+04 | 4.26220701e+03 7.55099521e+04 -6.66789732e+04 6 1.66627519e+04 -7.48998406e+04 6.46338346e+04 | 1.66627519e+04 -7.48998406e+04 6.46338346e+04 7 -1.29046497e+04 3.04430455e+04 3.54246601e+04 | -1.29046497e+04 3.04430455e+04 3.54246601e+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)) = 25910.359294905094 2^p V(r_1,...,r_N) = 25910.359294905084 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.13511622e+04 -2.83701361e+04 -3.03482628e+03 | -2.13511622e+04 -2.83701361e+04 -3.03482628e+03 1 2.47409358e+04 3.07580459e+04 1.39550448e+04 | 2.47409358e+04 3.07580459e+04 1.39550448e+04 2 1.14400654e+04 -1.74542392e+04 -1.17477005e+04 | 1.14400654e+04 -1.74542392e+04 -1.17477005e+04 3 -1.48298390e+04 1.50663294e+04 8.27481979e+02 | -1.48298390e+04 1.50663294e+04 8.27481979e+02 4 -2.13511622e+04 -2.83701361e+04 -3.03482628e+03 | -2.13511622e+04 -2.83701361e+04 -3.03482628e+03 5 2.47409358e+04 3.07580459e+04 1.39550448e+04 | 2.47409358e+04 3.07580459e+04 1.39550448e+04 6 1.14400654e+04 -1.74542392e+04 -1.17477005e+04 | 1.14400654e+04 -1.74542392e+04 -1.17477005e+04 7 -1.48298390e+04 1.50663294e+04 8.27481979e+02 | -1.48298390e+04 1.50663294e+04 8.27481979e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 475041.61113836226 2^p V(r_1,...,r_N) = 475041.6111384104 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.39194754e+04 -4.62176032e+04 -2.18995022e+04 | -3.39194754e+04 -4.62176032e+04 -2.18995022e+04 1 9.99757427e+04 5.12369950e+03 -1.07880362e+05 | 9.99757427e+04 5.12369950e+03 -1.07880362e+05 2 -9.51925563e+03 4.66394901e+04 5.24767399e+04 | -9.51925563e+03 4.66394901e+04 5.24767399e+04 3 -5.65370116e+04 -5.54558634e+03 7.73031241e+04 | -5.65370116e+04 -5.54558634e+03 7.73031241e+04 4 -3.39194754e+04 -4.62176032e+04 -2.18995022e+04 | -3.39194754e+04 -4.62176032e+04 -2.18995022e+04 5 9.99757427e+04 5.12369950e+03 -1.07880362e+05 | 9.99757427e+04 5.12369950e+03 -1.07880362e+05 6 -9.51925563e+03 4.66394901e+04 5.24767399e+04 | -9.51925563e+03 4.66394901e+04 5.24767399e+04 7 -5.65370116e+04 -5.54558634e+03 7.73031241e+04 | -5.65370116e+04 -5.54558634e+03 7.73031241e+04 8 -3.39194754e+04 -4.62176032e+04 -2.18995022e+04 | -3.39194754e+04 -4.62176032e+04 -2.18995022e+04 9 9.99757427e+04 5.12369950e+03 -1.07880362e+05 | 9.99757427e+04 5.12369950e+03 -1.07880362e+05 10 -9.51925563e+03 4.66394901e+04 5.24767399e+04 | -9.51925563e+03 4.66394901e+04 5.24767399e+04 11 -5.65370116e+04 -5.54558634e+03 7.73031241e+04 | -5.65370116e+04 -5.54558634e+03 7.73031241e+04 12 -3.39194754e+04 -4.62176032e+04 -2.18995022e+04 | -3.39194754e+04 -4.62176032e+04 -2.18995022e+04 13 9.99757427e+04 5.12369950e+03 -1.07880362e+05 | 9.99757427e+04 5.12369950e+03 -1.07880362e+05 14 -9.51925563e+03 4.66394901e+04 5.24767399e+04 | -9.51925563e+03 4.66394901e+04 5.24767399e+04 15 -5.65370116e+04 -5.54558634e+03 7.73031241e+04 | -5.65370116e+04 -5.54558634e+03 7.73031241e+04 16 -3.39194754e+04 -4.62176032e+04 -2.18995022e+04 | -3.39194754e+04 -4.62176032e+04 -2.18995022e+04 17 9.99757427e+04 5.12369950e+03 -1.07880362e+05 | 9.99757427e+04 5.12369950e+03 -1.07880362e+05 18 -9.51925563e+03 4.66394901e+04 5.24767399e+04 | -9.51925563e+03 4.66394901e+04 5.24767399e+04 19 -5.65370116e+04 -5.54558634e+03 7.73031241e+04 | -5.65370116e+04 -5.54558634e+03 7.73031241e+04 20 -3.39194754e+04 -4.62176032e+04 -2.18995022e+04 | -3.39194754e+04 -4.62176032e+04 -2.18995022e+04 21 9.99757427e+04 5.12369950e+03 -1.07880362e+05 | 9.99757427e+04 5.12369950e+03 -1.07880362e+05 22 -9.51925563e+03 4.66394901e+04 5.24767399e+04 | -9.51925563e+03 4.66394901e+04 5.24767399e+04 23 -5.65370116e+04 -5.54558634e+03 7.73031241e+04 | -5.65370116e+04 -5.54558634e+03 7.73031241e+04 24 -3.39194754e+04 -4.62176032e+04 -2.18995022e+04 | -3.39194754e+04 -4.62176032e+04 -2.18995022e+04 25 9.99757427e+04 5.12369950e+03 -1.07880362e+05 | 9.99757427e+04 5.12369950e+03 -1.07880362e+05 26 -9.51925563e+03 4.66394901e+04 5.24767399e+04 | -9.51925563e+03 4.66394901e+04 5.24767399e+04 27 -5.65370116e+04 -5.54558634e+03 7.73031241e+04 | -5.65370116e+04 -5.54558634e+03 7.73031241e+04 28 -3.39194754e+04 -4.62176032e+04 -2.18995022e+04 | -3.39194754e+04 -4.62176032e+04 -2.18995022e+04 29 9.99757427e+04 5.12369950e+03 -1.07880362e+05 | 9.99757427e+04 5.12369950e+03 -1.07880362e+05 30 -9.51925563e+03 4.66394901e+04 5.24767399e+04 | -9.51925563e+03 4.66394901e+04 5.24767399e+04 31 -5.65370116e+04 -5.54558634e+03 7.73031241e+04 | -5.65370116e+04 -5.54558634e+03 7.73031241e+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)) = 153690.41228833655 2^p V(r_1,...,r_N) = 153690.41228833725 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.85677176e+04 9.21580611e+03 -3.84015779e+04 | 1.85677176e+04 9.21580611e+03 -3.84015779e+04 1 -1.27001301e+04 4.79951422e+04 -7.76665607e+04 | -1.27001301e+04 4.79951422e+04 -7.76665607e+04 2 -3.33394547e+04 -7.82462211e+04 8.39091089e+04 | -3.33394547e+04 -7.82462211e+04 8.39091089e+04 3 2.74718673e+04 2.10352727e+04 3.21590296e+04 | 2.74718673e+04 2.10352727e+04 3.21590296e+04 4 1.85677176e+04 9.21580611e+03 -3.84015779e+04 | 1.85677176e+04 9.21580611e+03 -3.84015779e+04 5 -1.27001301e+04 4.79951422e+04 -7.76665607e+04 | -1.27001301e+04 4.79951422e+04 -7.76665607e+04 6 -3.33394547e+04 -7.82462211e+04 8.39091089e+04 | -3.33394547e+04 -7.82462211e+04 8.39091089e+04 7 2.74718673e+04 2.10352727e+04 3.21590296e+04 | 2.74718673e+04 2.10352727e+04 3.21590296e+04 8 1.85677176e+04 9.21580611e+03 -3.84015779e+04 | 1.85677176e+04 9.21580611e+03 -3.84015779e+04 9 -1.27001301e+04 4.79951422e+04 -7.76665607e+04 | -1.27001301e+04 4.79951422e+04 -7.76665607e+04 10 -3.33394547e+04 -7.82462211e+04 8.39091089e+04 | -3.33394547e+04 -7.82462211e+04 8.39091089e+04 11 2.74718673e+04 2.10352727e+04 3.21590296e+04 | 2.74718673e+04 2.10352727e+04 3.21590296e+04 12 1.85677176e+04 9.21580611e+03 -3.84015779e+04 | 1.85677176e+04 9.21580611e+03 -3.84015779e+04 13 -1.27001301e+04 4.79951422e+04 -7.76665607e+04 | -1.27001301e+04 4.79951422e+04 -7.76665607e+04 14 -3.33394547e+04 -7.82462211e+04 8.39091089e+04 | -3.33394547e+04 -7.82462211e+04 8.39091089e+04 15 2.74718673e+04 2.10352727e+04 3.21590296e+04 | 2.74718673e+04 2.10352727e+04 3.21590296e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 134961.73829915246 2^p V(r_1,...,r_N) = 134961.73829915366 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.66141900e+04 -2.28125190e+04 -1.49303692e+04 | -2.66141900e+04 -2.28125190e+04 -1.49303692e+04 1 9.12268944e+04 2.74427855e+04 -8.14585367e+04 | 9.12268944e+04 2.74427855e+04 -8.14585367e+04 2 1.78558220e+04 -1.51732223e+04 1.80504482e+04 | 1.78558220e+04 -1.51732223e+04 1.80504482e+04 3 -8.24685264e+04 1.05429558e+04 7.83384577e+04 | -8.24685264e+04 1.05429558e+04 7.83384577e+04 4 -2.66141900e+04 -2.28125190e+04 -1.49303692e+04 | -2.66141900e+04 -2.28125190e+04 -1.49303692e+04 5 9.12268944e+04 2.74427855e+04 -8.14585367e+04 | 9.12268944e+04 2.74427855e+04 -8.14585367e+04 6 1.78558220e+04 -1.51732223e+04 1.80504482e+04 | 1.78558220e+04 -1.51732223e+04 1.80504482e+04 7 -8.24685264e+04 1.05429558e+04 7.83384577e+04 | -8.24685264e+04 1.05429558e+04 7.83384577e+04 8 -2.66141900e+04 -2.28125190e+04 -1.49303692e+04 | -2.66141900e+04 -2.28125190e+04 -1.49303692e+04 9 9.12268944e+04 2.74427855e+04 -8.14585367e+04 | 9.12268944e+04 2.74427855e+04 -8.14585367e+04 10 1.78558220e+04 -1.51732223e+04 1.80504482e+04 | 1.78558220e+04 -1.51732223e+04 1.80504482e+04 11 -8.24685264e+04 1.05429558e+04 7.83384577e+04 | -8.24685264e+04 1.05429558e+04 7.83384577e+04 12 -2.66141900e+04 -2.28125190e+04 -1.49303692e+04 | -2.66141900e+04 -2.28125190e+04 -1.49303692e+04 13 9.12268944e+04 2.74427855e+04 -8.14585367e+04 | 9.12268944e+04 2.74427855e+04 -8.14585367e+04 14 1.78558220e+04 -1.51732223e+04 1.80504482e+04 | 1.78558220e+04 -1.51732223e+04 1.80504482e+04 15 -8.24685264e+04 1.05429558e+04 7.83384577e+04 | -8.24685264e+04 1.05429558e+04 7.83384577e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 72604.88763270536 2^p V(r_1,...,r_N) = 72604.88763270524 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.41040145e+04 -3.46794684e+04 -6.14619071e+04 | 5.41040145e+04 -3.46794684e+04 -6.14619071e+04 1 -3.59867470e+04 4.41183604e+04 -6.80168049e+04 | -3.59867470e+04 4.41183604e+04 -6.80168049e+04 2 -5.07591153e+04 -3.85537448e+04 8.30793635e+04 | -5.07591153e+04 -3.85537448e+04 8.30793635e+04 3 3.26418478e+04 2.91148528e+04 4.63993485e+04 | 3.26418478e+04 2.91148528e+04 4.63993485e+04 4 5.41040145e+04 -3.46794684e+04 -6.14619071e+04 | 5.41040145e+04 -3.46794684e+04 -6.14619071e+04 5 -3.59867470e+04 4.41183604e+04 -6.80168049e+04 | -3.59867470e+04 4.41183604e+04 -6.80168049e+04 6 -5.07591153e+04 -3.85537448e+04 8.30793635e+04 | -5.07591153e+04 -3.85537448e+04 8.30793635e+04 7 3.26418478e+04 2.91148528e+04 4.63993485e+04 | 3.26418478e+04 2.91148528e+04 4.63993485e+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)) = 290898.7182593021 2^p V(r_1,...,r_N) = 290898.7182592993 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.11608705e+05 -2.15551377e+05 -1.41439353e+05 | -1.11608705e+05 -2.15551377e+05 -1.41439353e+05 1 9.68116473e+04 8.01230561e+04 -4.95595990e+04 | 9.68116473e+04 8.01230561e+04 -4.95595990e+04 2 7.05100636e+04 -2.28059207e+04 4.29043975e+04 | 7.05100636e+04 -2.28059207e+04 4.29043975e+04 3 -5.57130059e+04 1.58234241e+05 1.48094555e+05 | -5.57130059e+04 1.58234241e+05 1.48094555e+05 4 -1.11608705e+05 -2.15551377e+05 -1.41439353e+05 | -1.11608705e+05 -2.15551377e+05 -1.41439353e+05 5 9.68116473e+04 8.01230561e+04 -4.95595990e+04 | 9.68116473e+04 8.01230561e+04 -4.95595990e+04 6 7.05100636e+04 -2.28059207e+04 4.29043975e+04 | 7.05100636e+04 -2.28059207e+04 4.29043975e+04 7 -5.57130059e+04 1.58234241e+05 1.48094555e+05 | -5.57130059e+04 1.58234241e+05 1.48094555e+05 8 -1.11608705e+05 -2.15551377e+05 -1.41439353e+05 | -1.11608705e+05 -2.15551377e+05 -1.41439353e+05 9 9.68116473e+04 8.01230561e+04 -4.95595990e+04 | 9.68116473e+04 8.01230561e+04 -4.95595990e+04 10 7.05100636e+04 -2.28059207e+04 4.29043975e+04 | 7.05100636e+04 -2.28059207e+04 4.29043975e+04 11 -5.57130059e+04 1.58234241e+05 1.48094555e+05 | -5.57130059e+04 1.58234241e+05 1.48094555e+05 12 -1.11608705e+05 -2.15551377e+05 -1.41439353e+05 | -1.11608705e+05 -2.15551377e+05 -1.41439353e+05 13 9.68116473e+04 8.01230561e+04 -4.95595990e+04 | 9.68116473e+04 8.01230561e+04 -4.95595990e+04 14 7.05100636e+04 -2.28059207e+04 4.29043975e+04 | 7.05100636e+04 -2.28059207e+04 4.29043975e+04 15 -5.57130059e+04 1.58234241e+05 1.48094555e+05 | -5.57130059e+04 1.58234241e+05 1.48094555e+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)) = 256074.1896178244 2^p V(r_1,...,r_N) = 256074.18961782468 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.72721263e+04 2.66565786e+05 -3.46339785e+05 | -8.72721263e+04 2.66565786e+05 -3.46339785e+05 1 1.40597802e+04 2.38475473e+05 -2.92474912e+05 | 1.40597802e+04 2.38475473e+05 -2.92474912e+05 2 9.82121252e+04 -2.06233168e+05 2.71367625e+05 | 9.82121252e+04 -2.06233168e+05 2.71367625e+05 3 -2.49997791e+04 -2.98808092e+05 3.67447072e+05 | -2.49997791e+04 -2.98808092e+05 3.67447072e+05 4 -8.72721263e+04 2.66565786e+05 -3.46339785e+05 | -8.72721263e+04 2.66565786e+05 -3.46339785e+05 5 1.40597802e+04 2.38475473e+05 -2.92474912e+05 | 1.40597802e+04 2.38475473e+05 -2.92474912e+05 6 9.82121252e+04 -2.06233168e+05 2.71367625e+05 | 9.82121252e+04 -2.06233168e+05 2.71367625e+05 7 -2.49997791e+04 -2.98808092e+05 3.67447072e+05 | -2.49997791e+04 -2.98808092e+05 3.67447072e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 139616.99580190136 2^p V(r_1,...,r_N) = 139616.99580190142 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.04242515e+04 -2.01881118e+05 -2.25460281e+05 | -6.04242515e+04 -2.01881118e+05 -2.25460281e+05 1 6.61732623e+04 6.88614877e+04 -3.39100609e+04 | 6.61732623e+04 6.88614877e+04 -3.39100609e+04 2 8.65687660e+04 -4.52103453e+04 7.50621888e+04 | 8.65687660e+04 -4.52103453e+04 7.50621888e+04 3 -9.23177767e+04 1.78229975e+05 1.84308153e+05 | -9.23177767e+04 1.78229975e+05 1.84308153e+05 4 -6.04242515e+04 -2.01881118e+05 -2.25460281e+05 | -6.04242515e+04 -2.01881118e+05 -2.25460281e+05 5 6.61732623e+04 6.88614877e+04 -3.39100609e+04 | 6.61732623e+04 6.88614877e+04 -3.39100609e+04 6 8.65687660e+04 -4.52103453e+04 7.50621888e+04 | 8.65687660e+04 -4.52103453e+04 7.50621888e+04 7 -9.23177767e+04 1.78229975e+05 1.84308153e+05 | -9.23177767e+04 1.78229975e+05 1.84308153e+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)) = 101443.46234529417 2^p V(r_1,...,r_N) = 101443.46234529247 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.58835951e+03 7.41415913e+03 -1.22081647e+03 | -6.58835951e+03 7.41415913e+03 -1.22081647e+03 1 1.44144828e+04 -1.62676775e+04 1.92489128e+04 | 1.44144828e+04 -1.62676775e+04 1.92489128e+04 2 2.17631009e+04 3.34226653e+04 -9.84727580e+03 | 2.17631009e+04 3.34226653e+04 -9.84727580e+03 3 -2.95892242e+04 -2.45691469e+04 -8.18082053e+03 | -2.95892242e+04 -2.45691469e+04 -8.18082053e+03 4 -6.58835951e+03 7.41415913e+03 -1.22081647e+03 | -6.58835951e+03 7.41415913e+03 -1.22081647e+03 5 1.44144828e+04 -1.62676775e+04 1.92489128e+04 | 1.44144828e+04 -1.62676775e+04 1.92489128e+04 6 2.17631009e+04 3.34226653e+04 -9.84727580e+03 | 2.17631009e+04 3.34226653e+04 -9.84727580e+03 7 -2.95892242e+04 -2.45691469e+04 -8.18082053e+03 | -2.95892242e+04 -2.45691469e+04 -8.18082053e+03 8 -6.58835951e+03 7.41415913e+03 -1.22081647e+03 | -6.58835951e+03 7.41415913e+03 -1.22081647e+03 9 1.44144828e+04 -1.62676775e+04 1.92489128e+04 | 1.44144828e+04 -1.62676775e+04 1.92489128e+04 10 2.17631009e+04 3.34226653e+04 -9.84727580e+03 | 2.17631009e+04 3.34226653e+04 -9.84727580e+03 11 -2.95892242e+04 -2.45691469e+04 -8.18082053e+03 | -2.95892242e+04 -2.45691469e+04 -8.18082053e+03 12 -6.58835951e+03 7.41415913e+03 -1.22081647e+03 | -6.58835951e+03 7.41415913e+03 -1.22081647e+03 13 1.44144828e+04 -1.62676775e+04 1.92489128e+04 | 1.44144828e+04 -1.62676775e+04 1.92489128e+04 14 2.17631009e+04 3.34226653e+04 -9.84727580e+03 | 2.17631009e+04 3.34226653e+04 -9.84727580e+03 15 -2.95892242e+04 -2.45691469e+04 -8.18082053e+03 | -2.95892242e+04 -2.45691469e+04 -8.18082053e+03 16 -6.58835951e+03 7.41415913e+03 -1.22081647e+03 | -6.58835951e+03 7.41415913e+03 -1.22081647e+03 17 1.44144828e+04 -1.62676775e+04 1.92489128e+04 | 1.44144828e+04 -1.62676775e+04 1.92489128e+04 18 2.17631009e+04 3.34226653e+04 -9.84727580e+03 | 2.17631009e+04 3.34226653e+04 -9.84727580e+03 19 -2.95892242e+04 -2.45691469e+04 -8.18082053e+03 | -2.95892242e+04 -2.45691469e+04 -8.18082053e+03 20 -6.58835951e+03 7.41415913e+03 -1.22081647e+03 | -6.58835951e+03 7.41415913e+03 -1.22081647e+03 21 1.44144828e+04 -1.62676775e+04 1.92489128e+04 | 1.44144828e+04 -1.62676775e+04 1.92489128e+04 22 2.17631009e+04 3.34226653e+04 -9.84727580e+03 | 2.17631009e+04 3.34226653e+04 -9.84727580e+03 23 -2.95892242e+04 -2.45691469e+04 -8.18082053e+03 | -2.95892242e+04 -2.45691469e+04 -8.18082053e+03 24 -6.58835951e+03 7.41415913e+03 -1.22081647e+03 | -6.58835951e+03 7.41415913e+03 -1.22081647e+03 25 1.44144828e+04 -1.62676775e+04 1.92489128e+04 | 1.44144828e+04 -1.62676775e+04 1.92489128e+04 26 2.17631009e+04 3.34226653e+04 -9.84727580e+03 | 2.17631009e+04 3.34226653e+04 -9.84727580e+03 27 -2.95892242e+04 -2.45691469e+04 -8.18082053e+03 | -2.95892242e+04 -2.45691469e+04 -8.18082053e+03 28 -6.58835951e+03 7.41415913e+03 -1.22081647e+03 | -6.58835951e+03 7.41415913e+03 -1.22081647e+03 29 1.44144828e+04 -1.62676775e+04 1.92489128e+04 | 1.44144828e+04 -1.62676775e+04 1.92489128e+04 30 2.17631009e+04 3.34226653e+04 -9.84727580e+03 | 2.17631009e+04 3.34226653e+04 -9.84727580e+03 31 -2.95892242e+04 -2.45691469e+04 -8.18082053e+03 | -2.95892242e+04 -2.45691469e+04 -8.18082053e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 99598.977161695 2^p V(r_1,...,r_N) = 99598.97716169516 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.34287367e+04 -4.52506464e+04 -3.21349092e+04 | 2.34287367e+04 -4.52506464e+04 -3.21349092e+04 1 -8.03823250e+04 1.78996330e+04 -7.42163556e+04 | -8.03823250e+04 1.78996330e+04 -7.42163556e+04 2 1.36508901e+03 -1.11669150e+04 1.33771393e+04 | 1.36508901e+03 -1.11669150e+04 1.33771393e+04 3 5.55884993e+04 3.85179284e+04 9.29741254e+04 | 5.55884993e+04 3.85179284e+04 9.29741254e+04 4 2.34287367e+04 -4.52506464e+04 -3.21349092e+04 | 2.34287367e+04 -4.52506464e+04 -3.21349092e+04 5 -8.03823250e+04 1.78996330e+04 -7.42163556e+04 | -8.03823250e+04 1.78996330e+04 -7.42163556e+04 6 1.36508901e+03 -1.11669150e+04 1.33771393e+04 | 1.36508901e+03 -1.11669150e+04 1.33771393e+04 7 5.55884993e+04 3.85179284e+04 9.29741254e+04 | 5.55884993e+04 3.85179284e+04 9.29741254e+04 8 2.34287367e+04 -4.52506464e+04 -3.21349092e+04 | 2.34287367e+04 -4.52506464e+04 -3.21349092e+04 9 -8.03823250e+04 1.78996330e+04 -7.42163556e+04 | -8.03823250e+04 1.78996330e+04 -7.42163556e+04 10 1.36508901e+03 -1.11669150e+04 1.33771393e+04 | 1.36508901e+03 -1.11669150e+04 1.33771393e+04 11 5.55884993e+04 3.85179284e+04 9.29741254e+04 | 5.55884993e+04 3.85179284e+04 9.29741254e+04 12 2.34287367e+04 -4.52506464e+04 -3.21349092e+04 | 2.34287367e+04 -4.52506464e+04 -3.21349092e+04 13 -8.03823250e+04 1.78996330e+04 -7.42163556e+04 | -8.03823250e+04 1.78996330e+04 -7.42163556e+04 14 1.36508901e+03 -1.11669150e+04 1.33771393e+04 | 1.36508901e+03 -1.11669150e+04 1.33771393e+04 15 5.55884993e+04 3.85179284e+04 9.29741254e+04 | 5.55884993e+04 3.85179284e+04 9.29741254e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 34439.342586448234 2^p V(r_1,...,r_N) = 34439.34258644806 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.63567679e+03 -8.01634925e+03 1.05265330e+04 | -6.63567679e+03 -8.01634925e+03 1.05265330e+04 1 1.37087002e+04 5.14068662e+03 1.42872432e+04 | 1.37087002e+04 5.14068662e+03 1.42872432e+04 2 1.28718194e+04 -1.47053710e+04 -8.23119480e+03 | 1.28718194e+04 -1.47053710e+04 -8.23119480e+03 3 -1.99448428e+04 1.75810336e+04 -1.65825814e+04 | -1.99448428e+04 1.75810336e+04 -1.65825814e+04 4 -6.63567679e+03 -8.01634925e+03 1.05265330e+04 | -6.63567679e+03 -8.01634925e+03 1.05265330e+04 5 1.37087002e+04 5.14068662e+03 1.42872432e+04 | 1.37087002e+04 5.14068662e+03 1.42872432e+04 6 1.28718194e+04 -1.47053710e+04 -8.23119480e+03 | 1.28718194e+04 -1.47053710e+04 -8.23119480e+03 7 -1.99448428e+04 1.75810336e+04 -1.65825814e+04 | -1.99448428e+04 1.75810336e+04 -1.65825814e+04 8 -6.63567679e+03 -8.01634925e+03 1.05265330e+04 | -6.63567679e+03 -8.01634925e+03 1.05265330e+04 9 1.37087002e+04 5.14068662e+03 1.42872432e+04 | 1.37087002e+04 5.14068662e+03 1.42872432e+04 10 1.28718194e+04 -1.47053710e+04 -8.23119480e+03 | 1.28718194e+04 -1.47053710e+04 -8.23119480e+03 11 -1.99448428e+04 1.75810336e+04 -1.65825814e+04 | -1.99448428e+04 1.75810336e+04 -1.65825814e+04 12 -6.63567679e+03 -8.01634925e+03 1.05265330e+04 | -6.63567679e+03 -8.01634925e+03 1.05265330e+04 13 1.37087002e+04 5.14068662e+03 1.42872432e+04 | 1.37087002e+04 5.14068662e+03 1.42872432e+04 14 1.28718194e+04 -1.47053710e+04 -8.23119480e+03 | 1.28718194e+04 -1.47053710e+04 -8.23119480e+03 15 -1.99448428e+04 1.75810336e+04 -1.65825814e+04 | -1.99448428e+04 1.75810336e+04 -1.65825814e+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)) = 14320.96954372485 2^p V(r_1,...,r_N) = 14320.96954372485 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.06616237e+03 -7.21467802e+03 -8.69488810e+03 | -6.06616237e+03 -7.21467802e+03 -8.69488810e+03 1 1.78588208e+03 1.74501138e+04 -1.68343024e+04 | 1.78588208e+03 1.74501138e+04 -1.68343024e+04 2 4.34060629e+03 -1.68918189e+04 2.00092247e+04 | 4.34060629e+03 -1.68918189e+04 2.00092247e+04 3 -6.03259978e+01 6.65638316e+03 5.51996580e+03 | -6.03259978e+01 6.65638316e+03 5.51996580e+03 4 -6.06616237e+03 -7.21467802e+03 -8.69488810e+03 | -6.06616237e+03 -7.21467802e+03 -8.69488810e+03 5 1.78588208e+03 1.74501138e+04 -1.68343024e+04 | 1.78588208e+03 1.74501138e+04 -1.68343024e+04 6 4.34060629e+03 -1.68918189e+04 2.00092247e+04 | 4.34060629e+03 -1.68918189e+04 2.00092247e+04 7 -6.03259978e+01 6.65638316e+03 5.51996580e+03 | -6.03259978e+01 6.65638316e+03 5.51996580e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 44484.582929180375 2^p V(r_1,...,r_N) = 44484.582929180215 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.36376863e+03 2.71695190e+03 -2.32919152e+03 | -6.36376863e+03 2.71695190e+03 -2.32919152e+03 1 1.07504268e+04 -2.44920120e+04 -2.44923516e+04 | 1.07504268e+04 -2.44920120e+04 -2.44923516e+04 2 1.63173343e+04 3.93779076e+04 2.16184456e+04 | 1.63173343e+04 3.93779076e+04 2.16184456e+04 3 -2.07039924e+04 -1.76028475e+04 5.20309750e+03 | -2.07039924e+04 -1.76028475e+04 5.20309750e+03 4 -6.36376863e+03 2.71695190e+03 -2.32919152e+03 | -6.36376863e+03 2.71695190e+03 -2.32919152e+03 5 1.07504268e+04 -2.44920120e+04 -2.44923516e+04 | 1.07504268e+04 -2.44920120e+04 -2.44923516e+04 6 1.63173343e+04 3.93779076e+04 2.16184456e+04 | 1.63173343e+04 3.93779076e+04 2.16184456e+04 7 -2.07039924e+04 -1.76028475e+04 5.20309750e+03 | -2.07039924e+04 -1.76028475e+04 5.20309750e+03 8 -6.36376863e+03 2.71695190e+03 -2.32919152e+03 | -6.36376863e+03 2.71695190e+03 -2.32919152e+03 9 1.07504268e+04 -2.44920120e+04 -2.44923516e+04 | 1.07504268e+04 -2.44920120e+04 -2.44923516e+04 10 1.63173343e+04 3.93779076e+04 2.16184456e+04 | 1.63173343e+04 3.93779076e+04 2.16184456e+04 11 -2.07039924e+04 -1.76028475e+04 5.20309750e+03 | -2.07039924e+04 -1.76028475e+04 5.20309750e+03 12 -6.36376863e+03 2.71695190e+03 -2.32919152e+03 | -6.36376863e+03 2.71695190e+03 -2.32919152e+03 13 1.07504268e+04 -2.44920120e+04 -2.44923516e+04 | 1.07504268e+04 -2.44920120e+04 -2.44923516e+04 14 1.63173343e+04 3.93779076e+04 2.16184456e+04 | 1.63173343e+04 3.93779076e+04 2.16184456e+04 15 -2.07039924e+04 -1.76028475e+04 5.20309750e+03 | -2.07039924e+04 -1.76028475e+04 5.20309750e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 26385.58834107084 2^p V(r_1,...,r_N) = 26385.588341070852 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.52159975e+04 1.58683430e+04 -3.92147362e+04 | -1.52159975e+04 1.58683430e+04 -3.92147362e+04 1 1.28385419e+04 1.81288294e+04 -1.38364198e+04 | 1.28385419e+04 1.81288294e+04 -1.38364198e+04 2 1.55573471e+04 -8.28627931e+03 2.95113021e+04 | 1.55573471e+04 -8.28627931e+03 2.95113021e+04 3 -1.31798914e+04 -2.57108931e+04 2.35398540e+04 | -1.31798914e+04 -2.57108931e+04 2.35398540e+04 4 -1.52159975e+04 1.58683430e+04 -3.92147362e+04 | -1.52159975e+04 1.58683430e+04 -3.92147362e+04 5 1.28385419e+04 1.81288294e+04 -1.38364198e+04 | 1.28385419e+04 1.81288294e+04 -1.38364198e+04 6 1.55573471e+04 -8.28627931e+03 2.95113021e+04 | 1.55573471e+04 -8.28627931e+03 2.95113021e+04 7 -1.31798914e+04 -2.57108931e+04 2.35398540e+04 | -1.31798914e+04 -2.57108931e+04 2.35398540e+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)) = 9795.473594963281 2^p V(r_1,...,r_N) = 9795.473594963276 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.46259991e+03 -4.34846183e+03 -5.24528504e+03 | -8.46259991e+03 -4.34846183e+03 -5.24528504e+03 1 8.04509225e+03 9.73798159e+03 -8.81388994e+03 | 8.04509225e+03 9.73798159e+03 -8.81388994e+03 2 3.79755587e+03 -1.13137985e+04 1.05855564e+04 | 3.79755587e+03 -1.13137985e+04 1.05855564e+04 3 -3.38004821e+03 5.92427876e+03 3.47361863e+03 | -3.38004821e+03 5.92427876e+03 3.47361863e+03 4 -8.46259991e+03 -4.34846183e+03 -5.24528504e+03 | -8.46259991e+03 -4.34846183e+03 -5.24528504e+03 5 8.04509225e+03 9.73798159e+03 -8.81388994e+03 | 8.04509225e+03 9.73798159e+03 -8.81388994e+03 6 3.79755587e+03 -1.13137985e+04 1.05855564e+04 | 3.79755587e+03 -1.13137985e+04 1.05855564e+04 7 -3.38004821e+03 5.92427876e+03 3.47361863e+03 | -3.38004821e+03 5.92427876e+03 3.47361863e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 999985.586031526 2^p V(r_1,...,r_N) = 999985.5860315675 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.58921848e+05 -5.95478142e+04 -4.48026052e+05 | 4.58921848e+05 -5.95478142e+04 -4.48026052e+05 1 -2.57869535e+04 5.09454633e+04 -9.90096363e+04 | -2.57869535e+04 5.09454633e+04 -9.90096363e+04 2 -4.21527394e+05 -1.71910542e+04 4.76952046e+05 | -4.21527394e+05 -1.71910542e+04 4.76952046e+05 3 -1.16074997e+04 2.57934051e+04 7.00836422e+04 | -1.16074997e+04 2.57934051e+04 7.00836422e+04 4 4.58921848e+05 -5.95478142e+04 -4.48026052e+05 | 4.58921848e+05 -5.95478142e+04 -4.48026052e+05 5 -2.57869535e+04 5.09454633e+04 -9.90096363e+04 | -2.57869535e+04 5.09454633e+04 -9.90096363e+04 6 -4.21527394e+05 -1.71910542e+04 4.76952046e+05 | -4.21527394e+05 -1.71910542e+04 4.76952046e+05 7 -1.16074997e+04 2.57934051e+04 7.00836422e+04 | -1.16074997e+04 2.57934051e+04 7.00836422e+04 8 4.58921848e+05 -5.95478142e+04 -4.48026052e+05 | 4.58921848e+05 -5.95478142e+04 -4.48026052e+05 9 -2.57869535e+04 5.09454633e+04 -9.90096363e+04 | -2.57869535e+04 5.09454633e+04 -9.90096363e+04 10 -4.21527394e+05 -1.71910542e+04 4.76952046e+05 | -4.21527394e+05 -1.71910542e+04 4.76952046e+05 11 -1.16074997e+04 2.57934051e+04 7.00836422e+04 | -1.16074997e+04 2.57934051e+04 7.00836422e+04 12 4.58921848e+05 -5.95478142e+04 -4.48026052e+05 | 4.58921848e+05 -5.95478142e+04 -4.48026052e+05 13 -2.57869535e+04 5.09454633e+04 -9.90096363e+04 | -2.57869535e+04 5.09454633e+04 -9.90096363e+04 14 -4.21527394e+05 -1.71910542e+04 4.76952046e+05 | -4.21527394e+05 -1.71910542e+04 4.76952046e+05 15 -1.16074997e+04 2.57934051e+04 7.00836422e+04 | -1.16074997e+04 2.57934051e+04 7.00836422e+04 16 4.58921848e+05 -5.95478142e+04 -4.48026052e+05 | 4.58921848e+05 -5.95478142e+04 -4.48026052e+05 17 -2.57869535e+04 5.09454633e+04 -9.90096363e+04 | -2.57869535e+04 5.09454633e+04 -9.90096363e+04 18 -4.21527394e+05 -1.71910542e+04 4.76952046e+05 | -4.21527394e+05 -1.71910542e+04 4.76952046e+05 19 -1.16074997e+04 2.57934051e+04 7.00836422e+04 | -1.16074997e+04 2.57934051e+04 7.00836422e+04 20 4.58921848e+05 -5.95478142e+04 -4.48026052e+05 | 4.58921848e+05 -5.95478142e+04 -4.48026052e+05 21 -2.57869535e+04 5.09454633e+04 -9.90096363e+04 | -2.57869535e+04 5.09454633e+04 -9.90096363e+04 22 -4.21527394e+05 -1.71910542e+04 4.76952046e+05 | -4.21527394e+05 -1.71910542e+04 4.76952046e+05 23 -1.16074997e+04 2.57934051e+04 7.00836422e+04 | -1.16074997e+04 2.57934051e+04 7.00836422e+04 24 4.58921848e+05 -5.95478142e+04 -4.48026052e+05 | 4.58921848e+05 -5.95478142e+04 -4.48026052e+05 25 -2.57869535e+04 5.09454633e+04 -9.90096363e+04 | -2.57869535e+04 5.09454633e+04 -9.90096363e+04 26 -4.21527394e+05 -1.71910542e+04 4.76952046e+05 | -4.21527394e+05 -1.71910542e+04 4.76952046e+05 27 -1.16074997e+04 2.57934051e+04 7.00836422e+04 | -1.16074997e+04 2.57934051e+04 7.00836422e+04 28 4.58921848e+05 -5.95478142e+04 -4.48026052e+05 | 4.58921848e+05 -5.95478142e+04 -4.48026052e+05 29 -2.57869535e+04 5.09454633e+04 -9.90096363e+04 | -2.57869535e+04 5.09454633e+04 -9.90096363e+04 30 -4.21527394e+05 -1.71910542e+04 4.76952046e+05 | -4.21527394e+05 -1.71910542e+04 4.76952046e+05 31 -1.16074997e+04 2.57934051e+04 7.00836422e+04 | -1.16074997e+04 2.57934051e+04 7.00836422e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 273979.99283499003 2^p V(r_1,...,r_N) = 273979.99283499026 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.28532406e+04 -1.92379618e+04 -7.98470176e+04 | 3.28532406e+04 -1.92379618e+04 -7.98470176e+04 1 -7.85168149e+04 -8.24723707e+04 -1.64133686e+05 | -7.85168149e+04 -8.24723707e+04 -1.64133686e+05 2 -4.29932724e+04 7.65526836e+04 1.36073349e+05 | -4.29932724e+04 7.65526836e+04 1.36073349e+05 3 8.86568467e+04 2.51576489e+04 1.07907355e+05 | 8.86568467e+04 2.51576489e+04 1.07907355e+05 4 3.28532406e+04 -1.92379618e+04 -7.98470176e+04 | 3.28532406e+04 -1.92379618e+04 -7.98470176e+04 5 -7.85168149e+04 -8.24723707e+04 -1.64133686e+05 | -7.85168149e+04 -8.24723707e+04 -1.64133686e+05 6 -4.29932724e+04 7.65526836e+04 1.36073349e+05 | -4.29932724e+04 7.65526836e+04 1.36073349e+05 7 8.86568467e+04 2.51576489e+04 1.07907355e+05 | 8.86568467e+04 2.51576489e+04 1.07907355e+05 8 3.28532406e+04 -1.92379618e+04 -7.98470176e+04 | 3.28532406e+04 -1.92379618e+04 -7.98470176e+04 9 -7.85168149e+04 -8.24723707e+04 -1.64133686e+05 | -7.85168149e+04 -8.24723707e+04 -1.64133686e+05 10 -4.29932724e+04 7.65526836e+04 1.36073349e+05 | -4.29932724e+04 7.65526836e+04 1.36073349e+05 11 8.86568467e+04 2.51576489e+04 1.07907355e+05 | 8.86568467e+04 2.51576489e+04 1.07907355e+05 12 3.28532406e+04 -1.92379618e+04 -7.98470176e+04 | 3.28532406e+04 -1.92379618e+04 -7.98470176e+04 13 -7.85168149e+04 -8.24723707e+04 -1.64133686e+05 | -7.85168149e+04 -8.24723707e+04 -1.64133686e+05 14 -4.29932724e+04 7.65526836e+04 1.36073349e+05 | -4.29932724e+04 7.65526836e+04 1.36073349e+05 15 8.86568467e+04 2.51576489e+04 1.07907355e+05 | 8.86568467e+04 2.51576489e+04 1.07907355e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 291331.4437203247 2^p V(r_1,...,r_N) = 291331.44372032426 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.78124069e+04 -7.14308466e+04 -7.90297960e+04 | -5.78124069e+04 -7.14308466e+04 -7.90297960e+04 1 -9.50453691e+04 6.75758414e+04 2.91798875e+04 | -9.50453691e+04 6.75758414e+04 2.91798875e+04 2 6.16514112e+04 -5.83488930e+04 1.48650966e+05 | 6.16514112e+04 -5.83488930e+04 1.48650966e+05 3 9.12063648e+04 6.22038982e+04 -9.88010574e+04 | 9.12063648e+04 6.22038982e+04 -9.88010574e+04 4 -5.78124069e+04 -7.14308466e+04 -7.90297960e+04 | -5.78124069e+04 -7.14308466e+04 -7.90297960e+04 5 -9.50453691e+04 6.75758414e+04 2.91798875e+04 | -9.50453691e+04 6.75758414e+04 2.91798875e+04 6 6.16514112e+04 -5.83488930e+04 1.48650966e+05 | 6.16514112e+04 -5.83488930e+04 1.48650966e+05 7 9.12063648e+04 6.22038982e+04 -9.88010574e+04 | 9.12063648e+04 6.22038982e+04 -9.88010574e+04 8 -5.78124069e+04 -7.14308466e+04 -7.90297960e+04 | -5.78124069e+04 -7.14308466e+04 -7.90297960e+04 9 -9.50453691e+04 6.75758414e+04 2.91798875e+04 | -9.50453691e+04 6.75758414e+04 2.91798875e+04 10 6.16514112e+04 -5.83488930e+04 1.48650966e+05 | 6.16514112e+04 -5.83488930e+04 1.48650966e+05 11 9.12063648e+04 6.22038982e+04 -9.88010574e+04 | 9.12063648e+04 6.22038982e+04 -9.88010574e+04 12 -5.78124069e+04 -7.14308466e+04 -7.90297960e+04 | -5.78124069e+04 -7.14308466e+04 -7.90297960e+04 13 -9.50453691e+04 6.75758414e+04 2.91798875e+04 | -9.50453691e+04 6.75758414e+04 2.91798875e+04 14 6.16514112e+04 -5.83488930e+04 1.48650966e+05 | 6.16514112e+04 -5.83488930e+04 1.48650966e+05 15 9.12063648e+04 6.22038982e+04 -9.88010574e+04 | 9.12063648e+04 6.22038982e+04 -9.88010574e+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)) = 189430.3000335 2^p V(r_1,...,r_N) = 189430.30003350016 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.72210611e+05 -2.87975129e+05 -1.41378885e+05 | -1.72210611e+05 -2.87975129e+05 -1.41378885e+05 1 2.24814600e+05 1.46129231e+05 -1.38938196e+05 | 2.24814600e+05 1.46129231e+05 -1.38938196e+05 2 3.13220238e+04 -6.56068316e+04 8.70173923e+04 | 3.13220238e+04 -6.56068316e+04 8.70173923e+04 3 -8.39260123e+04 2.07452729e+05 1.93299689e+05 | -8.39260123e+04 2.07452729e+05 1.93299689e+05 4 -1.72210611e+05 -2.87975129e+05 -1.41378885e+05 | -1.72210611e+05 -2.87975129e+05 -1.41378885e+05 5 2.24814600e+05 1.46129231e+05 -1.38938196e+05 | 2.24814600e+05 1.46129231e+05 -1.38938196e+05 6 3.13220238e+04 -6.56068316e+04 8.70173923e+04 | 3.13220238e+04 -6.56068316e+04 8.70173923e+04 7 -8.39260123e+04 2.07452729e+05 1.93299689e+05 | -8.39260123e+04 2.07452729e+05 1.93299689e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 204620.81542874678 2^p V(r_1,...,r_N) = 204620.81542874608 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.88642346e+04 2.35622799e+04 2.22963826e+04 | -4.88642346e+04 2.35622799e+04 2.22963826e+04 1 1.34636517e+05 -3.05006640e+04 9.55910698e+04 | 1.34636517e+05 -3.05006640e+04 9.55910698e+04 2 4.58735678e+04 3.77270683e+04 1.67549783e+03 | 4.58735678e+04 3.77270683e+04 1.67549783e+03 3 -1.31645851e+05 -3.07886842e+04 -1.19562950e+05 | -1.31645851e+05 -3.07886842e+04 -1.19562950e+05 4 -4.88642346e+04 2.35622799e+04 2.22963826e+04 | -4.88642346e+04 2.35622799e+04 2.22963826e+04 5 1.34636517e+05 -3.05006640e+04 9.55910698e+04 | 1.34636517e+05 -3.05006640e+04 9.55910698e+04 6 4.58735678e+04 3.77270683e+04 1.67549783e+03 | 4.58735678e+04 3.77270683e+04 1.67549783e+03 7 -1.31645851e+05 -3.07886842e+04 -1.19562950e+05 | -1.31645851e+05 -3.07886842e+04 -1.19562950e+05 8 -4.88642346e+04 2.35622799e+04 2.22963826e+04 | -4.88642346e+04 2.35622799e+04 2.22963826e+04 9 1.34636517e+05 -3.05006640e+04 9.55910698e+04 | 1.34636517e+05 -3.05006640e+04 9.55910698e+04 10 4.58735678e+04 3.77270683e+04 1.67549783e+03 | 4.58735678e+04 3.77270683e+04 1.67549783e+03 11 -1.31645851e+05 -3.07886842e+04 -1.19562950e+05 | -1.31645851e+05 -3.07886842e+04 -1.19562950e+05 12 -4.88642346e+04 2.35622799e+04 2.22963826e+04 | -4.88642346e+04 2.35622799e+04 2.22963826e+04 13 1.34636517e+05 -3.05006640e+04 9.55910698e+04 | 1.34636517e+05 -3.05006640e+04 9.55910698e+04 14 4.58735678e+04 3.77270683e+04 1.67549783e+03 | 4.58735678e+04 3.77270683e+04 1.67549783e+03 15 -1.31645851e+05 -3.07886842e+04 -1.19562950e+05 | -1.31645851e+05 -3.07886842e+04 -1.19562950e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 69096.2406198068 2^p V(r_1,...,r_N) = 69096.24061980673 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.58446113e+04 -2.83052229e+04 -6.08450096e+04 | -6.58446113e+04 -2.83052229e+04 -6.08450096e+04 1 5.26136502e+04 3.08431773e+04 -2.96879852e+04 | 5.26136502e+04 3.08431773e+04 -2.96879852e+04 2 6.76046934e+04 -2.11599196e+04 6.20751525e+04 | 6.76046934e+04 -2.11599196e+04 6.20751525e+04 3 -5.43737323e+04 1.86219652e+04 2.84578423e+04 | -5.43737323e+04 1.86219652e+04 2.84578423e+04 4 -6.58446113e+04 -2.83052229e+04 -6.08450096e+04 | -6.58446113e+04 -2.83052229e+04 -6.08450096e+04 5 5.26136502e+04 3.08431773e+04 -2.96879852e+04 | 5.26136502e+04 3.08431773e+04 -2.96879852e+04 6 6.76046934e+04 -2.11599196e+04 6.20751525e+04 | 6.76046934e+04 -2.11599196e+04 6.20751525e+04 7 -5.43737323e+04 1.86219652e+04 2.84578423e+04 | -5.43737323e+04 1.86219652e+04 2.84578423e+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)) = 183887.48357762615 2^p V(r_1,...,r_N) = 183887.48357762606 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.60228438e+05 -5.21376813e+04 -1.30912497e+05 | -1.60228438e+05 -5.21376813e+04 -1.30912497e+05 1 3.08733446e+04 2.82711225e+04 -5.76925378e+03 | 3.08733446e+04 2.82711225e+04 -5.76925378e+03 2 3.21894311e+05 -2.54191673e+05 8.56048023e+04 | 3.21894311e+05 -2.54191673e+05 8.56048023e+04 3 -1.92539218e+05 2.78058231e+05 5.10769480e+04 | -1.92539218e+05 2.78058231e+05 5.10769480e+04 4 -1.60228438e+05 -5.21376813e+04 -1.30912497e+05 | -1.60228438e+05 -5.21376813e+04 -1.30912497e+05 5 3.08733446e+04 2.82711225e+04 -5.76925378e+03 | 3.08733446e+04 2.82711225e+04 -5.76925378e+03 6 3.21894311e+05 -2.54191673e+05 8.56048023e+04 | 3.21894311e+05 -2.54191673e+05 8.56048023e+04 7 -1.92539218e+05 2.78058231e+05 5.10769480e+04 | -1.92539218e+05 2.78058231e+05 5.10769480e+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)) = 398.882200472331 2^p V(r_1,...,r_N) = 398.88220047231647 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.14748741e+02 -1.74638617e+02 -9.35087939e+01 | -1.14748741e+02 -1.74638617e+02 -9.35087939e+01 1 1.06335236e+02 1.13638966e+02 -3.21517134e+01 | 1.06335236e+02 1.13638966e+02 -3.21517134e+01 2 4.09355185e+01 -8.74342031e+00 4.67713271e+01 | 4.09355185e+01 -8.74342031e+00 4.67713271e+01 3 -3.25220135e+01 6.97430709e+01 7.88891801e+01 | -3.25220135e+01 6.97430709e+01 7.88891801e+01 4 -1.14748741e+02 -1.74638617e+02 -9.35087939e+01 | -1.14748741e+02 -1.74638617e+02 -9.35087939e+01 5 1.06335236e+02 1.13638966e+02 -3.21517134e+01 | 1.06335236e+02 1.13638966e+02 -3.21517134e+01 6 4.09355185e+01 -8.74342031e+00 4.67713271e+01 | 4.09355185e+01 -8.74342031e+00 4.67713271e+01 7 -3.25220135e+01 6.97430709e+01 7.88891801e+01 | -3.25220135e+01 6.97430709e+01 7.88891801e+01 8 -1.14748741e+02 -1.74638617e+02 -9.35087939e+01 | -1.14748741e+02 -1.74638617e+02 -9.35087939e+01 9 1.06335236e+02 1.13638966e+02 -3.21517134e+01 | 1.06335236e+02 1.13638966e+02 -3.21517134e+01 10 4.09355185e+01 -8.74342031e+00 4.67713271e+01 | 4.09355185e+01 -8.74342031e+00 4.67713271e+01 11 -3.25220135e+01 6.97430709e+01 7.88891801e+01 | -3.25220135e+01 6.97430709e+01 7.88891801e+01 12 -1.14748741e+02 -1.74638617e+02 -9.35087939e+01 | -1.14748741e+02 -1.74638617e+02 -9.35087939e+01 13 1.06335236e+02 1.13638966e+02 -3.21517134e+01 | 1.06335236e+02 1.13638966e+02 -3.21517134e+01 14 4.09355185e+01 -8.74342031e+00 4.67713271e+01 | 4.09355185e+01 -8.74342031e+00 4.67713271e+01 15 -3.25220135e+01 6.97430709e+01 7.88891801e+01 | -3.25220135e+01 6.97430709e+01 7.88891801e+01 16 -1.14748741e+02 -1.74638617e+02 -9.35087939e+01 | -1.14748741e+02 -1.74638617e+02 -9.35087939e+01 17 1.06335236e+02 1.13638966e+02 -3.21517134e+01 | 1.06335236e+02 1.13638966e+02 -3.21517134e+01 18 4.09355185e+01 -8.74342031e+00 4.67713271e+01 | 4.09355185e+01 -8.74342031e+00 4.67713271e+01 19 -3.25220135e+01 6.97430709e+01 7.88891801e+01 | -3.25220135e+01 6.97430709e+01 7.88891801e+01 20 -1.14748741e+02 -1.74638617e+02 -9.35087939e+01 | -1.14748741e+02 -1.74638617e+02 -9.35087939e+01 21 1.06335236e+02 1.13638966e+02 -3.21517134e+01 | 1.06335236e+02 1.13638966e+02 -3.21517134e+01 22 4.09355185e+01 -8.74342031e+00 4.67713271e+01 | 4.09355185e+01 -8.74342031e+00 4.67713271e+01 23 -3.25220135e+01 6.97430709e+01 7.88891801e+01 | -3.25220135e+01 6.97430709e+01 7.88891801e+01 24 -1.14748741e+02 -1.74638617e+02 -9.35087939e+01 | -1.14748741e+02 -1.74638617e+02 -9.35087939e+01 25 1.06335236e+02 1.13638966e+02 -3.21517134e+01 | 1.06335236e+02 1.13638966e+02 -3.21517134e+01 26 4.09355185e+01 -8.74342031e+00 4.67713271e+01 | 4.09355185e+01 -8.74342031e+00 4.67713271e+01 27 -3.25220135e+01 6.97430709e+01 7.88891801e+01 | -3.25220135e+01 6.97430709e+01 7.88891801e+01 28 -1.14748741e+02 -1.74638617e+02 -9.35087939e+01 | -1.14748741e+02 -1.74638617e+02 -9.35087939e+01 29 1.06335236e+02 1.13638966e+02 -3.21517134e+01 | 1.06335236e+02 1.13638966e+02 -3.21517134e+01 30 4.09355185e+01 -8.74342031e+00 4.67713271e+01 | 4.09355185e+01 -8.74342031e+00 4.67713271e+01 31 -3.25220135e+01 6.97430709e+01 7.88891801e+01 | -3.25220135e+01 6.97430709e+01 7.88891801e+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)) = 131.0577981632357 2^p V(r_1,...,r_N) = 131.05779816323545 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.11041852e+01 -3.19655910e+01 -1.30898957e+01 | -3.11041852e+01 -3.19655910e+01 -1.30898957e+01 1 8.51724205e+01 4.08561926e+01 -1.00322404e+02 | 8.51724205e+01 4.08561926e+01 -1.00322404e+02 2 4.10673804e+01 -5.29957002e+01 2.51621629e+01 | 4.10673804e+01 -5.29957002e+01 2.51621629e+01 3 -9.51356157e+01 4.41050985e+01 8.82501366e+01 | -9.51356157e+01 4.41050985e+01 8.82501366e+01 4 -3.11041852e+01 -3.19655910e+01 -1.30898957e+01 | -3.11041852e+01 -3.19655910e+01 -1.30898957e+01 5 8.51724205e+01 4.08561926e+01 -1.00322404e+02 | 8.51724205e+01 4.08561926e+01 -1.00322404e+02 6 4.10673804e+01 -5.29957002e+01 2.51621629e+01 | 4.10673804e+01 -5.29957002e+01 2.51621629e+01 7 -9.51356157e+01 4.41050985e+01 8.82501366e+01 | -9.51356157e+01 4.41050985e+01 8.82501366e+01 8 -3.11041852e+01 -3.19655910e+01 -1.30898957e+01 | -3.11041852e+01 -3.19655910e+01 -1.30898957e+01 9 8.51724205e+01 4.08561926e+01 -1.00322404e+02 | 8.51724205e+01 4.08561926e+01 -1.00322404e+02 10 4.10673804e+01 -5.29957002e+01 2.51621629e+01 | 4.10673804e+01 -5.29957002e+01 2.51621629e+01 11 -9.51356157e+01 4.41050985e+01 8.82501366e+01 | -9.51356157e+01 4.41050985e+01 8.82501366e+01 12 -3.11041852e+01 -3.19655910e+01 -1.30898957e+01 | -3.11041852e+01 -3.19655910e+01 -1.30898957e+01 13 8.51724205e+01 4.08561926e+01 -1.00322404e+02 | 8.51724205e+01 4.08561926e+01 -1.00322404e+02 14 4.10673804e+01 -5.29957002e+01 2.51621629e+01 | 4.10673804e+01 -5.29957002e+01 2.51621629e+01 15 -9.51356157e+01 4.41050985e+01 8.82501366e+01 | -9.51356157e+01 4.41050985e+01 8.82501366e+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)) = 58.01311968308635 2^p V(r_1,...,r_N) = 58.01311968308656 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.23439957e+01 -1.20353713e+01 -3.65448226e+01 | 2.23439957e+01 -1.20353713e+01 -3.65448226e+01 1 -8.63969554e+00 1.39118867e+01 -1.38114294e+01 | -8.63969554e+00 1.39118867e+01 -1.38114294e+01 2 -2.30720977e+01 -9.44698651e+00 4.04530012e+01 | -2.30720977e+01 -9.44698651e+00 4.04530012e+01 3 9.36779755e+00 7.57047110e+00 9.90325081e+00 | 9.36779755e+00 7.57047110e+00 9.90325081e+00 4 2.23439957e+01 -1.20353713e+01 -3.65448226e+01 | 2.23439957e+01 -1.20353713e+01 -3.65448226e+01 5 -8.63969554e+00 1.39118867e+01 -1.38114294e+01 | -8.63969554e+00 1.39118867e+01 -1.38114294e+01 6 -2.30720977e+01 -9.44698651e+00 4.04530012e+01 | -2.30720977e+01 -9.44698651e+00 4.04530012e+01 7 9.36779755e+00 7.57047110e+00 9.90325081e+00 | 9.36779755e+00 7.57047110e+00 9.90325081e+00 8 2.23439957e+01 -1.20353713e+01 -3.65448226e+01 | 2.23439957e+01 -1.20353713e+01 -3.65448226e+01 9 -8.63969554e+00 1.39118867e+01 -1.38114294e+01 | -8.63969554e+00 1.39118867e+01 -1.38114294e+01 10 -2.30720977e+01 -9.44698651e+00 4.04530012e+01 | -2.30720977e+01 -9.44698651e+00 4.04530012e+01 11 9.36779755e+00 7.57047110e+00 9.90325081e+00 | 9.36779755e+00 7.57047110e+00 9.90325081e+00 12 2.23439957e+01 -1.20353713e+01 -3.65448226e+01 | 2.23439957e+01 -1.20353713e+01 -3.65448226e+01 13 -8.63969554e+00 1.39118867e+01 -1.38114294e+01 | -8.63969554e+00 1.39118867e+01 -1.38114294e+01 14 -2.30720977e+01 -9.44698651e+00 4.04530012e+01 | -2.30720977e+01 -9.44698651e+00 4.04530012e+01 15 9.36779755e+00 7.57047110e+00 9.90325081e+00 | 9.36779755e+00 7.57047110e+00 9.90325081e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 57.1627497105041 2^p V(r_1,...,r_N) = 57.16274971050407 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.47140315e+01 -6.90327690e+01 -2.72837313e+01 | 4.47140315e+01 -6.90327690e+01 -2.72837313e+01 1 -5.10323581e+01 7.83873903e+01 -4.05886690e+01 | -5.10323581e+01 7.83873903e+01 -4.05886690e+01 2 1.60202257e+01 -4.16563025e+01 4.72439114e+01 | 1.60202257e+01 -4.16563025e+01 4.72439114e+01 3 -9.70189918e+00 3.23016811e+01 2.06284889e+01 | -9.70189918e+00 3.23016811e+01 2.06284889e+01 4 4.47140315e+01 -6.90327690e+01 -2.72837313e+01 | 4.47140315e+01 -6.90327690e+01 -2.72837313e+01 5 -5.10323581e+01 7.83873903e+01 -4.05886690e+01 | -5.10323581e+01 7.83873903e+01 -4.05886690e+01 6 1.60202257e+01 -4.16563025e+01 4.72439114e+01 | 1.60202257e+01 -4.16563025e+01 4.72439114e+01 7 -9.70189918e+00 3.23016811e+01 2.06284889e+01 | -9.70189918e+00 3.23016811e+01 2.06284889e+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)) = 160.11125963980564 2^p V(r_1,...,r_N) = 160.11125963980578 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.33962708e+01 -2.32524793e+01 1.32157290e+02 | -7.33962708e+01 -2.32524793e+01 1.32157290e+02 1 2.53188569e+01 -3.72089698e+01 -1.26045808e+01 | 2.53188569e+01 -3.72089698e+01 -1.26045808e+01 2 8.11779530e+01 -5.28276518e+00 -6.30184450e+01 | 8.11779530e+01 -5.28276518e+00 -6.30184450e+01 3 -3.31005392e+01 6.57442143e+01 -5.65342644e+01 | -3.31005392e+01 6.57442143e+01 -5.65342644e+01 4 -7.33962708e+01 -2.32524793e+01 1.32157290e+02 | -7.33962708e+01 -2.32524793e+01 1.32157290e+02 5 2.53188569e+01 -3.72089698e+01 -1.26045808e+01 | 2.53188569e+01 -3.72089698e+01 -1.26045808e+01 6 8.11779530e+01 -5.28276518e+00 -6.30184450e+01 | 8.11779530e+01 -5.28276518e+00 -6.30184450e+01 7 -3.31005392e+01 6.57442143e+01 -5.65342644e+01 | -3.31005392e+01 6.57442143e+01 -5.65342644e+01 8 -7.33962708e+01 -2.32524793e+01 1.32157290e+02 | -7.33962708e+01 -2.32524793e+01 1.32157290e+02 9 2.53188569e+01 -3.72089698e+01 -1.26045808e+01 | 2.53188569e+01 -3.72089698e+01 -1.26045808e+01 10 8.11779530e+01 -5.28276518e+00 -6.30184450e+01 | 8.11779530e+01 -5.28276518e+00 -6.30184450e+01 11 -3.31005392e+01 6.57442143e+01 -5.65342644e+01 | -3.31005392e+01 6.57442143e+01 -5.65342644e+01 12 -7.33962708e+01 -2.32524793e+01 1.32157290e+02 | -7.33962708e+01 -2.32524793e+01 1.32157290e+02 13 2.53188569e+01 -3.72089698e+01 -1.26045808e+01 | 2.53188569e+01 -3.72089698e+01 -1.26045808e+01 14 8.11779530e+01 -5.28276518e+00 -6.30184450e+01 | 8.11779530e+01 -5.28276518e+00 -6.30184450e+01 15 -3.31005392e+01 6.57442143e+01 -5.65342644e+01 | -3.31005392e+01 6.57442143e+01 -5.65342644e+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)) = 108.88219594241973 2^p V(r_1,...,r_N) = 108.88219594241993 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.27532849e+01 1.75480674e+02 -1.43243065e+02 | -3.27532849e+01 1.75480674e+02 -1.43243065e+02 1 1.30856654e+02 -3.10163612e+01 -1.14830759e+02 | 1.30856654e+02 -3.10163612e+01 -1.14830759e+02 2 8.19395558e+00 -5.52461630e+00 1.12412441e+01 | 8.19395558e+00 -5.52461630e+00 1.12412441e+01 3 -1.06297325e+02 -1.38939697e+02 2.46832580e+02 | -1.06297325e+02 -1.38939697e+02 2.46832580e+02 4 -3.27532849e+01 1.75480674e+02 -1.43243065e+02 | -3.27532849e+01 1.75480674e+02 -1.43243065e+02 5 1.30856654e+02 -3.10163612e+01 -1.14830759e+02 | 1.30856654e+02 -3.10163612e+01 -1.14830759e+02 6 8.19395558e+00 -5.52461630e+00 1.12412441e+01 | 8.19395558e+00 -5.52461630e+00 1.12412441e+01 7 -1.06297325e+02 -1.38939697e+02 2.46832580e+02 | -1.06297325e+02 -1.38939697e+02 2.46832580e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 12.838065758268813 2^p V(r_1,...,r_N) = 12.838065758268803 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.39044205e+00 -1.21409016e+01 2.38048658e+00 | -9.39044205e+00 -1.21409016e+01 2.38048658e+00 1 1.79960421e+01 1.03556510e+01 7.34855666e+00 | 1.79960421e+01 1.03556510e+01 7.34855666e+00 2 5.60225720e+00 -6.34532217e+00 3.11271141e+00 | 5.60225720e+00 -6.34532217e+00 3.11271141e+00 3 -1.42078573e+01 8.13057281e+00 -1.28417546e+01 | -1.42078573e+01 8.13057281e+00 -1.28417546e+01 4 -9.39044205e+00 -1.21409016e+01 2.38048658e+00 | -9.39044205e+00 -1.21409016e+01 2.38048658e+00 5 1.79960421e+01 1.03556510e+01 7.34855666e+00 | 1.79960421e+01 1.03556510e+01 7.34855666e+00 6 5.60225720e+00 -6.34532217e+00 3.11271141e+00 | 5.60225720e+00 -6.34532217e+00 3.11271141e+00 7 -1.42078573e+01 8.13057281e+00 -1.28417546e+01 | -1.42078573e+01 8.13057281e+00 -1.28417546e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 756835.7847579725 2^p V(r_1,...,r_N) = 756835.7847580013 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.11919798e+04 8.47081158e+04 -4.22702506e+04 | -7.11919798e+04 8.47081158e+04 -4.22702506e+04 1 8.87693290e+04 -9.21874699e+04 8.72159568e+04 | 8.87693290e+04 -9.21874699e+04 8.72159568e+04 2 2.27040038e+04 4.16175087e+04 -1.63818928e+04 | 2.27040038e+04 4.16175087e+04 -1.63818928e+04 3 -4.02813529e+04 -3.41381546e+04 -2.85638133e+04 | -4.02813529e+04 -3.41381546e+04 -2.85638133e+04 4 -7.11919798e+04 8.47081158e+04 -4.22702506e+04 | -7.11919798e+04 8.47081158e+04 -4.22702506e+04 5 8.87693290e+04 -9.21874699e+04 8.72159568e+04 | 8.87693290e+04 -9.21874699e+04 8.72159568e+04 6 2.27040038e+04 4.16175087e+04 -1.63818928e+04 | 2.27040038e+04 4.16175087e+04 -1.63818928e+04 7 -4.02813529e+04 -3.41381546e+04 -2.85638133e+04 | -4.02813529e+04 -3.41381546e+04 -2.85638133e+04 8 -7.11919798e+04 8.47081158e+04 -4.22702506e+04 | -7.11919798e+04 8.47081158e+04 -4.22702506e+04 9 8.87693290e+04 -9.21874699e+04 8.72159568e+04 | 8.87693290e+04 -9.21874699e+04 8.72159568e+04 10 2.27040038e+04 4.16175087e+04 -1.63818928e+04 | 2.27040038e+04 4.16175087e+04 -1.63818928e+04 11 -4.02813529e+04 -3.41381546e+04 -2.85638133e+04 | -4.02813529e+04 -3.41381546e+04 -2.85638133e+04 12 -7.11919798e+04 8.47081158e+04 -4.22702506e+04 | -7.11919798e+04 8.47081158e+04 -4.22702506e+04 13 8.87693290e+04 -9.21874699e+04 8.72159568e+04 | 8.87693290e+04 -9.21874699e+04 8.72159568e+04 14 2.27040038e+04 4.16175087e+04 -1.63818928e+04 | 2.27040038e+04 4.16175087e+04 -1.63818928e+04 15 -4.02813529e+04 -3.41381546e+04 -2.85638133e+04 | -4.02813529e+04 -3.41381546e+04 -2.85638133e+04 16 -7.11919798e+04 8.47081158e+04 -4.22702506e+04 | -7.11919798e+04 8.47081158e+04 -4.22702506e+04 17 8.87693290e+04 -9.21874699e+04 8.72159568e+04 | 8.87693290e+04 -9.21874699e+04 8.72159568e+04 18 2.27040038e+04 4.16175087e+04 -1.63818928e+04 | 2.27040038e+04 4.16175087e+04 -1.63818928e+04 19 -4.02813529e+04 -3.41381546e+04 -2.85638133e+04 | -4.02813529e+04 -3.41381546e+04 -2.85638133e+04 20 -7.11919798e+04 8.47081158e+04 -4.22702506e+04 | -7.11919798e+04 8.47081158e+04 -4.22702506e+04 21 8.87693290e+04 -9.21874699e+04 8.72159568e+04 | 8.87693290e+04 -9.21874699e+04 8.72159568e+04 22 2.27040038e+04 4.16175087e+04 -1.63818928e+04 | 2.27040038e+04 4.16175087e+04 -1.63818928e+04 23 -4.02813529e+04 -3.41381546e+04 -2.85638133e+04 | -4.02813529e+04 -3.41381546e+04 -2.85638133e+04 24 -7.11919798e+04 8.47081158e+04 -4.22702506e+04 | -7.11919798e+04 8.47081158e+04 -4.22702506e+04 25 8.87693290e+04 -9.21874699e+04 8.72159568e+04 | 8.87693290e+04 -9.21874699e+04 8.72159568e+04 26 2.27040038e+04 4.16175087e+04 -1.63818928e+04 | 2.27040038e+04 4.16175087e+04 -1.63818928e+04 27 -4.02813529e+04 -3.41381546e+04 -2.85638133e+04 | -4.02813529e+04 -3.41381546e+04 -2.85638133e+04 28 -7.11919798e+04 8.47081158e+04 -4.22702506e+04 | -7.11919798e+04 8.47081158e+04 -4.22702506e+04 29 8.87693290e+04 -9.21874699e+04 8.72159568e+04 | 8.87693290e+04 -9.21874699e+04 8.72159568e+04 30 2.27040038e+04 4.16175087e+04 -1.63818928e+04 | 2.27040038e+04 4.16175087e+04 -1.63818928e+04 31 -4.02813529e+04 -3.41381546e+04 -2.85638133e+04 | -4.02813529e+04 -3.41381546e+04 -2.85638133e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 571710.4764569608 2^p V(r_1,...,r_N) = 571710.4764569653 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.11216288e+05 -2.33940522e+05 -2.05811914e+05 | 1.11216288e+05 -2.33940522e+05 -2.05811914e+05 1 -1.37925897e+05 2.04682539e+05 -2.30848535e+05 | -1.37925897e+05 2.04682539e+05 -2.30848535e+05 2 -5.80168441e+04 -1.66411089e+05 2.16047188e+05 | -5.80168441e+04 -1.66411089e+05 2.16047188e+05 3 8.47264530e+04 1.95669071e+05 2.20613261e+05 | 8.47264530e+04 1.95669071e+05 2.20613261e+05 4 1.11216288e+05 -2.33940522e+05 -2.05811914e+05 | 1.11216288e+05 -2.33940522e+05 -2.05811914e+05 5 -1.37925897e+05 2.04682539e+05 -2.30848535e+05 | -1.37925897e+05 2.04682539e+05 -2.30848535e+05 6 -5.80168441e+04 -1.66411089e+05 2.16047188e+05 | -5.80168441e+04 -1.66411089e+05 2.16047188e+05 7 8.47264530e+04 1.95669071e+05 2.20613261e+05 | 8.47264530e+04 1.95669071e+05 2.20613261e+05 8 1.11216288e+05 -2.33940522e+05 -2.05811914e+05 | 1.11216288e+05 -2.33940522e+05 -2.05811914e+05 9 -1.37925897e+05 2.04682539e+05 -2.30848535e+05 | -1.37925897e+05 2.04682539e+05 -2.30848535e+05 10 -5.80168441e+04 -1.66411089e+05 2.16047188e+05 | -5.80168441e+04 -1.66411089e+05 2.16047188e+05 11 8.47264530e+04 1.95669071e+05 2.20613261e+05 | 8.47264530e+04 1.95669071e+05 2.20613261e+05 12 1.11216288e+05 -2.33940522e+05 -2.05811914e+05 | 1.11216288e+05 -2.33940522e+05 -2.05811914e+05 13 -1.37925897e+05 2.04682539e+05 -2.30848535e+05 | -1.37925897e+05 2.04682539e+05 -2.30848535e+05 14 -5.80168441e+04 -1.66411089e+05 2.16047188e+05 | -5.80168441e+04 -1.66411089e+05 2.16047188e+05 15 8.47264530e+04 1.95669071e+05 2.20613261e+05 | 8.47264530e+04 1.95669071e+05 2.20613261e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 363567.4305590495 2^p V(r_1,...,r_N) = 363567.4305590543 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.08703331e+04 -1.59802032e+05 -1.44770469e+05 | -3.08703331e+04 -1.59802032e+05 -1.44770469e+05 1 4.35142751e+04 4.87655201e+04 -3.38847219e+04 | 4.35142751e+04 4.87655201e+04 -3.38847219e+04 2 9.56064103e+04 -1.23743942e+05 2.87698509e+04 | 9.56064103e+04 -1.23743942e+05 2.87698509e+04 3 -1.08250352e+05 2.34780454e+05 1.49885340e+05 | -1.08250352e+05 2.34780454e+05 1.49885340e+05 4 -3.08703331e+04 -1.59802032e+05 -1.44770469e+05 | -3.08703331e+04 -1.59802032e+05 -1.44770469e+05 5 4.35142751e+04 4.87655201e+04 -3.38847219e+04 | 4.35142751e+04 4.87655201e+04 -3.38847219e+04 6 9.56064103e+04 -1.23743942e+05 2.87698509e+04 | 9.56064103e+04 -1.23743942e+05 2.87698509e+04 7 -1.08250352e+05 2.34780454e+05 1.49885340e+05 | -1.08250352e+05 2.34780454e+05 1.49885340e+05 8 -3.08703331e+04 -1.59802032e+05 -1.44770469e+05 | -3.08703331e+04 -1.59802032e+05 -1.44770469e+05 9 4.35142751e+04 4.87655201e+04 -3.38847219e+04 | 4.35142751e+04 4.87655201e+04 -3.38847219e+04 10 9.56064103e+04 -1.23743942e+05 2.87698509e+04 | 9.56064103e+04 -1.23743942e+05 2.87698509e+04 11 -1.08250352e+05 2.34780454e+05 1.49885340e+05 | -1.08250352e+05 2.34780454e+05 1.49885340e+05 12 -3.08703331e+04 -1.59802032e+05 -1.44770469e+05 | -3.08703331e+04 -1.59802032e+05 -1.44770469e+05 13 4.35142751e+04 4.87655201e+04 -3.38847219e+04 | 4.35142751e+04 4.87655201e+04 -3.38847219e+04 14 9.56064103e+04 -1.23743942e+05 2.87698509e+04 | 9.56064103e+04 -1.23743942e+05 2.87698509e+04 15 -1.08250352e+05 2.34780454e+05 1.49885340e+05 | -1.08250352e+05 2.34780454e+05 1.49885340e+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)) = 697245.1714536567 2^p V(r_1,...,r_N) = 697245.1714536578 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -3.33278549e+05 -7.20870663e+05 -8.99024082e+05 | -3.33278549e+05 -7.20870663e+05 -8.99024082e+05 1 1.93371914e+05 1.39768486e+05 -2.33914977e+05 | 1.93371914e+05 1.39768486e+05 -2.33914977e+05 2 7.76509997e+05 -6.93787058e+05 3.81786826e+05 | 7.76509997e+05 -6.93787058e+05 3.81786826e+05 3 -6.36603362e+05 1.27488924e+06 7.51152233e+05 | -6.36603362e+05 1.27488924e+06 7.51152233e+05 4 -3.33278549e+05 -7.20870663e+05 -8.99024082e+05 | -3.33278549e+05 -7.20870663e+05 -8.99024082e+05 5 1.93371914e+05 1.39768486e+05 -2.33914977e+05 | 1.93371914e+05 1.39768486e+05 -2.33914977e+05 6 7.76509997e+05 -6.93787058e+05 3.81786826e+05 | 7.76509997e+05 -6.93787058e+05 3.81786826e+05 7 -6.36603362e+05 1.27488924e+06 7.51152233e+05 | -6.36603362e+05 1.27488924e+06 7.51152233e+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)) = 520583.0425384903 2^p V(r_1,...,r_N) = 520583.0425384987 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.77278411e+05 -2.91955292e+05 5.16823676e+04 | -1.77278411e+05 -2.91955292e+05 5.16823676e+04 1 2.19093651e+05 2.21069925e+05 -6.38801530e+02 | 2.19093651e+05 2.21069925e+05 -6.38801530e+02 2 1.08052037e+05 -8.47811533e+04 -5.49924388e+04 | 1.08052037e+05 -8.47811533e+04 -5.49924388e+04 3 -1.49867276e+05 1.55666519e+05 3.94887281e+03 | -1.49867276e+05 1.55666519e+05 3.94887281e+03 4 -1.77278411e+05 -2.91955292e+05 5.16823676e+04 | -1.77278411e+05 -2.91955292e+05 5.16823676e+04 5 2.19093651e+05 2.21069925e+05 -6.38801530e+02 | 2.19093651e+05 2.21069925e+05 -6.38801530e+02 6 1.08052037e+05 -8.47811533e+04 -5.49924388e+04 | 1.08052037e+05 -8.47811533e+04 -5.49924388e+04 7 -1.49867276e+05 1.55666519e+05 3.94887281e+03 | -1.49867276e+05 1.55666519e+05 3.94887281e+03 8 -1.77278411e+05 -2.91955292e+05 5.16823676e+04 | -1.77278411e+05 -2.91955292e+05 5.16823676e+04 9 2.19093651e+05 2.21069925e+05 -6.38801530e+02 | 2.19093651e+05 2.21069925e+05 -6.38801530e+02 10 1.08052037e+05 -8.47811533e+04 -5.49924388e+04 | 1.08052037e+05 -8.47811533e+04 -5.49924388e+04 11 -1.49867276e+05 1.55666519e+05 3.94887281e+03 | -1.49867276e+05 1.55666519e+05 3.94887281e+03 12 -1.77278411e+05 -2.91955292e+05 5.16823676e+04 | -1.77278411e+05 -2.91955292e+05 5.16823676e+04 13 2.19093651e+05 2.21069925e+05 -6.38801530e+02 | 2.19093651e+05 2.21069925e+05 -6.38801530e+02 14 1.08052037e+05 -8.47811533e+04 -5.49924388e+04 | 1.08052037e+05 -8.47811533e+04 -5.49924388e+04 15 -1.49867276e+05 1.55666519e+05 3.94887281e+03 | -1.49867276e+05 1.55666519e+05 3.94887281e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 114720.58356485586 2^p V(r_1,...,r_N) = 114720.58356485581 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.67831711e+04 -2.06876633e+04 -1.18999079e+05 | -7.67831711e+04 -2.06876633e+04 -1.18999079e+05 1 5.00767454e+04 -2.23330389e+04 -3.86751064e+04 | 5.00767454e+04 -2.23330389e+04 -3.86751064e+04 2 1.06354284e+05 -1.35906641e+04 9.09565802e+04 | 1.06354284e+05 -1.35906641e+04 9.09565802e+04 3 -7.96478579e+04 5.66113664e+04 6.67176055e+04 | -7.96478579e+04 5.66113664e+04 6.67176055e+04 4 -7.67831711e+04 -2.06876633e+04 -1.18999079e+05 | -7.67831711e+04 -2.06876633e+04 -1.18999079e+05 5 5.00767454e+04 -2.23330389e+04 -3.86751064e+04 | 5.00767454e+04 -2.23330389e+04 -3.86751064e+04 6 1.06354284e+05 -1.35906641e+04 9.09565802e+04 | 1.06354284e+05 -1.35906641e+04 9.09565802e+04 7 -7.96478579e+04 5.66113664e+04 6.67176055e+04 | -7.96478579e+04 5.66113664e+04 6.67176055e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 867973.9653463977 2^p V(r_1,...,r_N) = 867973.9653463992 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.25632476e+05 -8.90410440e+05 3.43753300e+05 | -9.25632476e+05 -8.90410440e+05 3.43753300e+05 1 1.18621841e+06 1.40018702e+06 9.45426619e+05 | 1.18621841e+06 1.40018702e+06 9.45426619e+05 2 2.75571294e+05 -7.83989642e+05 -8.24856201e+05 | 2.75571294e+05 -7.83989642e+05 -8.24856201e+05 3 -5.36157227e+05 2.74213065e+05 -4.64323719e+05 | -5.36157227e+05 2.74213065e+05 -4.64323719e+05 4 -9.25632476e+05 -8.90410440e+05 3.43753300e+05 | -9.25632476e+05 -8.90410440e+05 3.43753300e+05 5 1.18621841e+06 1.40018702e+06 9.45426619e+05 | 1.18621841e+06 1.40018702e+06 9.45426619e+05 6 2.75571294e+05 -7.83989642e+05 -8.24856201e+05 | 2.75571294e+05 -7.83989642e+05 -8.24856201e+05 7 -5.36157227e+05 2.74213065e+05 -4.64323719e+05 | -5.36157227e+05 2.74213065e+05 -4.64323719e+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)) = 61130.16944748569 2^p V(r_1,...,r_N) = 61130.16944748488 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.49551095e+03 1.94964788e+04 -1.07308865e+04 | 6.49551095e+03 1.94964788e+04 -1.07308865e+04 1 -9.01300817e+03 -5.32118192e+03 -2.76807888e+03 | -9.01300817e+03 -5.32118192e+03 -2.76807888e+03 2 -1.25774601e+03 -4.69111146e+03 1.26726916e+03 | -1.25774601e+03 -4.69111146e+03 1.26726916e+03 3 3.77524323e+03 -9.48418546e+03 1.22316962e+04 | 3.77524323e+03 -9.48418546e+03 1.22316962e+04 4 6.49551095e+03 1.94964788e+04 -1.07308865e+04 | 6.49551095e+03 1.94964788e+04 -1.07308865e+04 5 -9.01300817e+03 -5.32118192e+03 -2.76807888e+03 | -9.01300817e+03 -5.32118192e+03 -2.76807888e+03 6 -1.25774601e+03 -4.69111146e+03 1.26726916e+03 | -1.25774601e+03 -4.69111146e+03 1.26726916e+03 7 3.77524323e+03 -9.48418546e+03 1.22316962e+04 | 3.77524323e+03 -9.48418546e+03 1.22316962e+04 8 6.49551095e+03 1.94964788e+04 -1.07308865e+04 | 6.49551095e+03 1.94964788e+04 -1.07308865e+04 9 -9.01300817e+03 -5.32118192e+03 -2.76807888e+03 | -9.01300817e+03 -5.32118192e+03 -2.76807888e+03 10 -1.25774601e+03 -4.69111146e+03 1.26726916e+03 | -1.25774601e+03 -4.69111146e+03 1.26726916e+03 11 3.77524323e+03 -9.48418546e+03 1.22316962e+04 | 3.77524323e+03 -9.48418546e+03 1.22316962e+04 12 6.49551095e+03 1.94964788e+04 -1.07308865e+04 | 6.49551095e+03 1.94964788e+04 -1.07308865e+04 13 -9.01300817e+03 -5.32118192e+03 -2.76807888e+03 | -9.01300817e+03 -5.32118192e+03 -2.76807888e+03 14 -1.25774601e+03 -4.69111146e+03 1.26726916e+03 | -1.25774601e+03 -4.69111146e+03 1.26726916e+03 15 3.77524323e+03 -9.48418546e+03 1.22316962e+04 | 3.77524323e+03 -9.48418546e+03 1.22316962e+04 16 6.49551095e+03 1.94964788e+04 -1.07308865e+04 | 6.49551095e+03 1.94964788e+04 -1.07308865e+04 17 -9.01300817e+03 -5.32118192e+03 -2.76807888e+03 | -9.01300817e+03 -5.32118192e+03 -2.76807888e+03 18 -1.25774601e+03 -4.69111146e+03 1.26726916e+03 | -1.25774601e+03 -4.69111146e+03 1.26726916e+03 19 3.77524323e+03 -9.48418546e+03 1.22316962e+04 | 3.77524323e+03 -9.48418546e+03 1.22316962e+04 20 6.49551095e+03 1.94964788e+04 -1.07308865e+04 | 6.49551095e+03 1.94964788e+04 -1.07308865e+04 21 -9.01300817e+03 -5.32118192e+03 -2.76807888e+03 | -9.01300817e+03 -5.32118192e+03 -2.76807888e+03 22 -1.25774601e+03 -4.69111146e+03 1.26726916e+03 | -1.25774601e+03 -4.69111146e+03 1.26726916e+03 23 3.77524323e+03 -9.48418546e+03 1.22316962e+04 | 3.77524323e+03 -9.48418546e+03 1.22316962e+04 24 6.49551095e+03 1.94964788e+04 -1.07308865e+04 | 6.49551095e+03 1.94964788e+04 -1.07308865e+04 25 -9.01300817e+03 -5.32118192e+03 -2.76807888e+03 | -9.01300817e+03 -5.32118192e+03 -2.76807888e+03 26 -1.25774601e+03 -4.69111146e+03 1.26726916e+03 | -1.25774601e+03 -4.69111146e+03 1.26726916e+03 27 3.77524323e+03 -9.48418546e+03 1.22316962e+04 | 3.77524323e+03 -9.48418546e+03 1.22316962e+04 28 6.49551095e+03 1.94964788e+04 -1.07308865e+04 | 6.49551095e+03 1.94964788e+04 -1.07308865e+04 29 -9.01300817e+03 -5.32118192e+03 -2.76807888e+03 | -9.01300817e+03 -5.32118192e+03 -2.76807888e+03 30 -1.25774601e+03 -4.69111146e+03 1.26726916e+03 | -1.25774601e+03 -4.69111146e+03 1.26726916e+03 31 3.77524323e+03 -9.48418546e+03 1.22316962e+04 | 3.77524323e+03 -9.48418546e+03 1.22316962e+04 ------------------------------------------------------------------------------------------------------------------------ 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)) = 20425.34845634161 2^p V(r_1,...,r_N) = 20425.348456341606 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.48299995e+03 -2.06785521e+03 -3.56486511e+03 | -1.48299995e+03 -2.06785521e+03 -3.56486511e+03 1 9.62209304e+03 5.75290470e+03 -1.49001176e+04 | 9.62209304e+03 5.75290470e+03 -1.49001176e+04 2 5.04007596e+02 -5.18554017e+03 6.86118662e+03 | 5.04007596e+02 -5.18554017e+03 6.86118662e+03 3 -8.64310069e+03 1.50049067e+03 1.16037960e+04 | -8.64310069e+03 1.50049067e+03 1.16037960e+04 4 -1.48299995e+03 -2.06785521e+03 -3.56486511e+03 | -1.48299995e+03 -2.06785521e+03 -3.56486511e+03 5 9.62209304e+03 5.75290470e+03 -1.49001176e+04 | 9.62209304e+03 5.75290470e+03 -1.49001176e+04 6 5.04007596e+02 -5.18554017e+03 6.86118662e+03 | 5.04007596e+02 -5.18554017e+03 6.86118662e+03 7 -8.64310069e+03 1.50049067e+03 1.16037960e+04 | -8.64310069e+03 1.50049067e+03 1.16037960e+04 8 -1.48299995e+03 -2.06785521e+03 -3.56486511e+03 | -1.48299995e+03 -2.06785521e+03 -3.56486511e+03 9 9.62209304e+03 5.75290470e+03 -1.49001176e+04 | 9.62209304e+03 5.75290470e+03 -1.49001176e+04 10 5.04007596e+02 -5.18554017e+03 6.86118662e+03 | 5.04007596e+02 -5.18554017e+03 6.86118662e+03 11 -8.64310069e+03 1.50049067e+03 1.16037960e+04 | -8.64310069e+03 1.50049067e+03 1.16037960e+04 12 -1.48299995e+03 -2.06785521e+03 -3.56486511e+03 | -1.48299995e+03 -2.06785521e+03 -3.56486511e+03 13 9.62209304e+03 5.75290470e+03 -1.49001176e+04 | 9.62209304e+03 5.75290470e+03 -1.49001176e+04 14 5.04007596e+02 -5.18554017e+03 6.86118662e+03 | 5.04007596e+02 -5.18554017e+03 6.86118662e+03 15 -8.64310069e+03 1.50049067e+03 1.16037960e+04 | -8.64310069e+03 1.50049067e+03 1.16037960e+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)) = 20804.757871765938 2^p V(r_1,...,r_N) = 20804.757871765938 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.50712337e+02 -4.76205931e+03 -2.30030742e+01 | -5.50712337e+02 -4.76205931e+03 -2.30030742e+01 1 -1.71136895e+03 4.34912834e+03 2.43752235e+03 | -1.71136895e+03 4.34912834e+03 2.43752235e+03 2 -1.04644110e+04 -1.44424735e+04 -6.25387332e+02 | -1.04644110e+04 -1.44424735e+04 -6.25387332e+02 3 1.27264923e+04 1.48554045e+04 -1.78913194e+03 | 1.27264923e+04 1.48554045e+04 -1.78913194e+03 4 -5.50712337e+02 -4.76205931e+03 -2.30030742e+01 | -5.50712337e+02 -4.76205931e+03 -2.30030742e+01 5 -1.71136895e+03 4.34912834e+03 2.43752235e+03 | -1.71136895e+03 4.34912834e+03 2.43752235e+03 6 -1.04644110e+04 -1.44424735e+04 -6.25387332e+02 | -1.04644110e+04 -1.44424735e+04 -6.25387332e+02 7 1.27264923e+04 1.48554045e+04 -1.78913194e+03 | 1.27264923e+04 1.48554045e+04 -1.78913194e+03 8 -5.50712337e+02 -4.76205931e+03 -2.30030742e+01 | -5.50712337e+02 -4.76205931e+03 -2.30030742e+01 9 -1.71136895e+03 4.34912834e+03 2.43752235e+03 | -1.71136895e+03 4.34912834e+03 2.43752235e+03 10 -1.04644110e+04 -1.44424735e+04 -6.25387332e+02 | -1.04644110e+04 -1.44424735e+04 -6.25387332e+02 11 1.27264923e+04 1.48554045e+04 -1.78913194e+03 | 1.27264923e+04 1.48554045e+04 -1.78913194e+03 12 -5.50712337e+02 -4.76205931e+03 -2.30030742e+01 | -5.50712337e+02 -4.76205931e+03 -2.30030742e+01 13 -1.71136895e+03 4.34912834e+03 2.43752235e+03 | -1.71136895e+03 4.34912834e+03 2.43752235e+03 14 -1.04644110e+04 -1.44424735e+04 -6.25387332e+02 | -1.04644110e+04 -1.44424735e+04 -6.25387332e+02 15 1.27264923e+04 1.48554045e+04 -1.78913194e+03 | 1.27264923e+04 1.48554045e+04 -1.78913194e+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)) = 7846.4042033450905 2^p V(r_1,...,r_N) = 7846.404203345085 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.06224655e+04 -9.89358379e+03 -2.65555083e+03 | -1.06224655e+04 -9.89358379e+03 -2.65555083e+03 1 9.09606657e+03 1.17958115e+04 -5.47990109e+03 | 9.09606657e+03 1.17958115e+04 -5.47990109e+03 2 3.86282007e+03 -4.86557045e+03 6.91340863e+03 | 3.86282007e+03 -4.86557045e+03 6.91340863e+03 3 -2.33642116e+03 2.96334271e+03 1.22204330e+03 | -2.33642116e+03 2.96334271e+03 1.22204330e+03 4 -1.06224655e+04 -9.89358379e+03 -2.65555083e+03 | -1.06224655e+04 -9.89358379e+03 -2.65555083e+03 5 9.09606657e+03 1.17958115e+04 -5.47990109e+03 | 9.09606657e+03 1.17958115e+04 -5.47990109e+03 6 3.86282007e+03 -4.86557045e+03 6.91340863e+03 | 3.86282007e+03 -4.86557045e+03 6.91340863e+03 7 -2.33642116e+03 2.96334271e+03 1.22204330e+03 | -2.33642116e+03 2.96334271e+03 1.22204330e+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)) = 15389.004303741538 2^p V(r_1,...,r_N) = 15389.004303741633 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.07286220e+03 -6.39784052e+03 -3.93264262e+03 | -6.07286220e+03 -6.39784052e+03 -3.93264262e+03 1 6.73033662e+03 1.82765780e+03 -3.88830298e+03 | 6.73033662e+03 1.82765780e+03 -3.88830298e+03 2 3.67911356e+03 2.57061701e+03 2.73088251e+03 | 3.67911356e+03 2.57061701e+03 2.73088251e+03 3 -4.33658797e+03 1.99956571e+03 5.09006308e+03 | -4.33658797e+03 1.99956571e+03 5.09006308e+03 4 -6.07286220e+03 -6.39784052e+03 -3.93264262e+03 | -6.07286220e+03 -6.39784052e+03 -3.93264262e+03 5 6.73033662e+03 1.82765780e+03 -3.88830298e+03 | 6.73033662e+03 1.82765780e+03 -3.88830298e+03 6 3.67911356e+03 2.57061701e+03 2.73088251e+03 | 3.67911356e+03 2.57061701e+03 2.73088251e+03 7 -4.33658797e+03 1.99956571e+03 5.09006308e+03 | -4.33658797e+03 1.99956571e+03 5.09006308e+03 8 -6.07286220e+03 -6.39784052e+03 -3.93264262e+03 | -6.07286220e+03 -6.39784052e+03 -3.93264262e+03 9 6.73033662e+03 1.82765780e+03 -3.88830298e+03 | 6.73033662e+03 1.82765780e+03 -3.88830298e+03 10 3.67911356e+03 2.57061701e+03 2.73088251e+03 | 3.67911356e+03 2.57061701e+03 2.73088251e+03 11 -4.33658797e+03 1.99956571e+03 5.09006308e+03 | -4.33658797e+03 1.99956571e+03 5.09006308e+03 12 -6.07286220e+03 -6.39784052e+03 -3.93264262e+03 | -6.07286220e+03 -6.39784052e+03 -3.93264262e+03 13 6.73033662e+03 1.82765780e+03 -3.88830298e+03 | 6.73033662e+03 1.82765780e+03 -3.88830298e+03 14 3.67911356e+03 2.57061701e+03 2.73088251e+03 | 3.67911356e+03 2.57061701e+03 2.73088251e+03 15 -4.33658797e+03 1.99956571e+03 5.09006308e+03 | -4.33658797e+03 1.99956571e+03 5.09006308e+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)) = 8754.645883038249 2^p V(r_1,...,r_N) = 8754.64588303826 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.45024894e+03 -1.22631625e+04 -9.59869580e+03 | -5.45024894e+03 -1.22631625e+04 -9.59869580e+03 1 8.45000165e+03 5.91520277e+03 -3.06251689e+03 | 8.45000165e+03 5.91520277e+03 -3.06251689e+03 2 3.39504645e+03 -2.35572647e+03 2.20560091e+03 | 3.39504645e+03 -2.35572647e+03 2.20560091e+03 3 -6.39479916e+03 8.70368621e+03 1.04556118e+04 | -6.39479916e+03 8.70368621e+03 1.04556118e+04 4 -5.45024894e+03 -1.22631625e+04 -9.59869580e+03 | -5.45024894e+03 -1.22631625e+04 -9.59869580e+03 5 8.45000165e+03 5.91520277e+03 -3.06251689e+03 | 8.45000165e+03 5.91520277e+03 -3.06251689e+03 6 3.39504645e+03 -2.35572647e+03 2.20560091e+03 | 3.39504645e+03 -2.35572647e+03 2.20560091e+03 7 -6.39479916e+03 8.70368621e+03 1.04556118e+04 | -6.39479916e+03 8.70368621e+03 1.04556118e+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)) = 13007.386535310301 2^p V(r_1,...,r_N) = 13007.386535310323 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.04763069e+04 -7.36031525e+03 -1.04520786e+04 | -1.04763069e+04 -7.36031525e+03 -1.04520786e+04 1 5.48506594e+03 7.49427557e+03 -3.42481412e+03 | 5.48506594e+03 7.49427557e+03 -3.42481412e+03 2 1.41217845e+04 -1.36640175e+04 9.62539410e+03 | 1.41217845e+04 -1.36640175e+04 9.62539410e+03 3 -9.13054356e+03 1.35300571e+04 4.25149859e+03 | -9.13054356e+03 1.35300571e+04 4.25149859e+03 4 -1.04763069e+04 -7.36031525e+03 -1.04520786e+04 | -1.04763069e+04 -7.36031525e+03 -1.04520786e+04 5 5.48506594e+03 7.49427557e+03 -3.42481412e+03 | 5.48506594e+03 7.49427557e+03 -3.42481412e+03 6 1.41217845e+04 -1.36640175e+04 9.62539410e+03 | 1.41217845e+04 -1.36640175e+04 9.62539410e+03 7 -9.13054356e+03 1.35300571e+04 4.25149859e+03 | -9.13054356e+03 1.35300571e+04 4.25149859e+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)) = 162.2099420391497 2^p V(r_1,...,r_N) = 162.2099420391527 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.06734919e+01 5.73477944e+00 -4.76711738e+01 | 3.06734919e+01 5.73477944e+00 -4.76711738e+01 1 -3.49365300e+01 1.32620640e+01 5.03395054e+00 | -3.49365300e+01 1.32620640e+01 5.03395054e+00 2 1.24493673e+01 1.70524094e+01 3.18561924e+01 | 1.24493673e+01 1.70524094e+01 3.18561924e+01 3 -8.18632923e+00 -3.60492528e+01 1.07810308e+01 | -8.18632923e+00 -3.60492528e+01 1.07810308e+01 4 3.06734919e+01 5.73477944e+00 -4.76711738e+01 | 3.06734919e+01 5.73477944e+00 -4.76711738e+01 5 -3.49365300e+01 1.32620640e+01 5.03395054e+00 | -3.49365300e+01 1.32620640e+01 5.03395054e+00 6 1.24493673e+01 1.70524094e+01 3.18561924e+01 | 1.24493673e+01 1.70524094e+01 3.18561924e+01 7 -8.18632923e+00 -3.60492528e+01 1.07810308e+01 | -8.18632923e+00 -3.60492528e+01 1.07810308e+01 8 3.06734919e+01 5.73477944e+00 -4.76711738e+01 | 3.06734919e+01 5.73477944e+00 -4.76711738e+01 9 -3.49365300e+01 1.32620640e+01 5.03395054e+00 | -3.49365300e+01 1.32620640e+01 5.03395054e+00 10 1.24493673e+01 1.70524094e+01 3.18561924e+01 | 1.24493673e+01 1.70524094e+01 3.18561924e+01 11 -8.18632923e+00 -3.60492528e+01 1.07810308e+01 | -8.18632923e+00 -3.60492528e+01 1.07810308e+01 12 3.06734919e+01 5.73477944e+00 -4.76711738e+01 | 3.06734919e+01 5.73477944e+00 -4.76711738e+01 13 -3.49365300e+01 1.32620640e+01 5.03395054e+00 | -3.49365300e+01 1.32620640e+01 5.03395054e+00 14 1.24493673e+01 1.70524094e+01 3.18561924e+01 | 1.24493673e+01 1.70524094e+01 3.18561924e+01 15 -8.18632923e+00 -3.60492528e+01 1.07810308e+01 | -8.18632923e+00 -3.60492528e+01 1.07810308e+01 16 3.06734919e+01 5.73477944e+00 -4.76711738e+01 | 3.06734919e+01 5.73477944e+00 -4.76711738e+01 17 -3.49365300e+01 1.32620640e+01 5.03395054e+00 | -3.49365300e+01 1.32620640e+01 5.03395054e+00 18 1.24493673e+01 1.70524094e+01 3.18561924e+01 | 1.24493673e+01 1.70524094e+01 3.18561924e+01 19 -8.18632923e+00 -3.60492528e+01 1.07810308e+01 | -8.18632923e+00 -3.60492528e+01 1.07810308e+01 20 3.06734919e+01 5.73477944e+00 -4.76711738e+01 | 3.06734919e+01 5.73477944e+00 -4.76711738e+01 21 -3.49365300e+01 1.32620640e+01 5.03395054e+00 | -3.49365300e+01 1.32620640e+01 5.03395054e+00 22 1.24493673e+01 1.70524094e+01 3.18561924e+01 | 1.24493673e+01 1.70524094e+01 3.18561924e+01 23 -8.18632923e+00 -3.60492528e+01 1.07810308e+01 | -8.18632923e+00 -3.60492528e+01 1.07810308e+01 24 3.06734919e+01 5.73477944e+00 -4.76711738e+01 | 3.06734919e+01 5.73477944e+00 -4.76711738e+01 25 -3.49365300e+01 1.32620640e+01 5.03395054e+00 | -3.49365300e+01 1.32620640e+01 5.03395054e+00 26 1.24493673e+01 1.70524094e+01 3.18561924e+01 | 1.24493673e+01 1.70524094e+01 3.18561924e+01 27 -8.18632923e+00 -3.60492528e+01 1.07810308e+01 | -8.18632923e+00 -3.60492528e+01 1.07810308e+01 28 3.06734919e+01 5.73477944e+00 -4.76711738e+01 | 3.06734919e+01 5.73477944e+00 -4.76711738e+01 29 -3.49365300e+01 1.32620640e+01 5.03395054e+00 | -3.49365300e+01 1.32620640e+01 5.03395054e+00 30 1.24493673e+01 1.70524094e+01 3.18561924e+01 | 1.24493673e+01 1.70524094e+01 3.18561924e+01 31 -8.18632923e+00 -3.60492528e+01 1.07810308e+01 | -8.18632923e+00 -3.60492528e+01 1.07810308e+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)) = 302.81516131848974 2^p V(r_1,...,r_N) = 302.81516131849037 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.85667844e+01 2.90670587e+02 -3.42684870e+02 | -9.85667844e+01 2.90670587e+02 -3.42684870e+02 1 8.13053024e+01 -7.14655235e+01 -3.94281213e+01 | 8.13053024e+01 -7.14655235e+01 -3.94281213e+01 2 9.68948928e+01 4.34917359e+01 8.65327382e+01 | 9.68948928e+01 4.34917359e+01 8.65327382e+01 3 -7.96334107e+01 -2.62696800e+02 2.95580253e+02 | -7.96334107e+01 -2.62696800e+02 2.95580253e+02 4 -9.85667844e+01 2.90670587e+02 -3.42684870e+02 | -9.85667844e+01 2.90670587e+02 -3.42684870e+02 5 8.13053024e+01 -7.14655235e+01 -3.94281213e+01 | 8.13053024e+01 -7.14655235e+01 -3.94281213e+01 6 9.68948928e+01 4.34917359e+01 8.65327382e+01 | 9.68948928e+01 4.34917359e+01 8.65327382e+01 7 -7.96334107e+01 -2.62696800e+02 2.95580253e+02 | -7.96334107e+01 -2.62696800e+02 2.95580253e+02 8 -9.85667844e+01 2.90670587e+02 -3.42684870e+02 | -9.85667844e+01 2.90670587e+02 -3.42684870e+02 9 8.13053024e+01 -7.14655235e+01 -3.94281213e+01 | 8.13053024e+01 -7.14655235e+01 -3.94281213e+01 10 9.68948928e+01 4.34917359e+01 8.65327382e+01 | 9.68948928e+01 4.34917359e+01 8.65327382e+01 11 -7.96334107e+01 -2.62696800e+02 2.95580253e+02 | -7.96334107e+01 -2.62696800e+02 2.95580253e+02 12 -9.85667844e+01 2.90670587e+02 -3.42684870e+02 | -9.85667844e+01 2.90670587e+02 -3.42684870e+02 13 8.13053024e+01 -7.14655235e+01 -3.94281213e+01 | 8.13053024e+01 -7.14655235e+01 -3.94281213e+01 14 9.68948928e+01 4.34917359e+01 8.65327382e+01 | 9.68948928e+01 4.34917359e+01 8.65327382e+01 15 -7.96334107e+01 -2.62696800e+02 2.95580253e+02 | -7.96334107e+01 -2.62696800e+02 2.95580253e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 361.95980892368067 2^p V(r_1,...,r_N) = 361.9598089236822 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.49508345e+01 -4.91293806e+01 -9.72537870e+01 | -9.49508345e+01 -4.91293806e+01 -9.72537870e+01 1 5.68177736e+01 4.52244126e+01 5.30481009e+01 | 5.68177736e+01 4.52244126e+01 5.30481009e+01 2 4.21828199e+02 -3.71595506e+02 3.64103574e+01 | 4.21828199e+02 -3.71595506e+02 3.64103574e+01 3 -3.83695138e+02 3.75500474e+02 7.79532873e+00 | -3.83695138e+02 3.75500474e+02 7.79532873e+00 4 -9.49508345e+01 -4.91293806e+01 -9.72537870e+01 | -9.49508345e+01 -4.91293806e+01 -9.72537870e+01 5 5.68177736e+01 4.52244126e+01 5.30481009e+01 | 5.68177736e+01 4.52244126e+01 5.30481009e+01 6 4.21828199e+02 -3.71595506e+02 3.64103574e+01 | 4.21828199e+02 -3.71595506e+02 3.64103574e+01 7 -3.83695138e+02 3.75500474e+02 7.79532873e+00 | -3.83695138e+02 3.75500474e+02 7.79532873e+00 8 -9.49508345e+01 -4.91293806e+01 -9.72537870e+01 | -9.49508345e+01 -4.91293806e+01 -9.72537870e+01 9 5.68177736e+01 4.52244126e+01 5.30481009e+01 | 5.68177736e+01 4.52244126e+01 5.30481009e+01 10 4.21828199e+02 -3.71595506e+02 3.64103574e+01 | 4.21828199e+02 -3.71595506e+02 3.64103574e+01 11 -3.83695138e+02 3.75500474e+02 7.79532873e+00 | -3.83695138e+02 3.75500474e+02 7.79532873e+00 12 -9.49508345e+01 -4.91293806e+01 -9.72537870e+01 | -9.49508345e+01 -4.91293806e+01 -9.72537870e+01 13 5.68177736e+01 4.52244126e+01 5.30481009e+01 | 5.68177736e+01 4.52244126e+01 5.30481009e+01 14 4.21828199e+02 -3.71595506e+02 3.64103574e+01 | 4.21828199e+02 -3.71595506e+02 3.64103574e+01 15 -3.83695138e+02 3.75500474e+02 7.79532873e+00 | -3.83695138e+02 3.75500474e+02 7.79532873e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 32.97204813436832 2^p V(r_1,...,r_N) = 32.97204813436839 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.28634701e+01 -1.84682065e+01 -6.50766207e+00 | 1.28634701e+01 -1.84682065e+01 -6.50766207e+00 1 -7.11170479e+01 1.39765712e+01 -9.13898951e+01 | -7.11170479e+01 1.39765712e+01 -9.13898951e+01 2 -5.68358868e+00 -1.50379453e+01 1.18382412e+01 | -5.68358868e+00 -1.50379453e+01 1.18382412e+01 3 6.39371664e+01 1.95295806e+01 8.60593159e+01 | 6.39371664e+01 1.95295806e+01 8.60593159e+01 4 1.28634701e+01 -1.84682065e+01 -6.50766207e+00 | 1.28634701e+01 -1.84682065e+01 -6.50766207e+00 5 -7.11170479e+01 1.39765712e+01 -9.13898951e+01 | -7.11170479e+01 1.39765712e+01 -9.13898951e+01 6 -5.68358868e+00 -1.50379453e+01 1.18382412e+01 | -5.68358868e+00 -1.50379453e+01 1.18382412e+01 7 6.39371664e+01 1.95295806e+01 8.60593159e+01 | 6.39371664e+01 1.95295806e+01 8.60593159e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 259.15091300636226 2^p V(r_1,...,r_N) = 259.15091300636277 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.05638398e+02 1.04015603e+02 -3.98517889e+01 | -1.05638398e+02 1.04015603e+02 -3.98517889e+01 1 2.07731033e+02 -1.91054588e+02 -2.18523179e+02 | 2.07731033e+02 -1.91054588e+02 -2.18523179e+02 2 4.90832828e+01 1.39335875e+02 1.21008997e+02 | 4.90832828e+01 1.39335875e+02 1.21008997e+02 3 -1.51175918e+02 -5.22968909e+01 1.37365970e+02 | -1.51175918e+02 -5.22968909e+01 1.37365970e+02 4 -1.05638398e+02 1.04015603e+02 -3.98517889e+01 | -1.05638398e+02 1.04015603e+02 -3.98517889e+01 5 2.07731033e+02 -1.91054588e+02 -2.18523179e+02 | 2.07731033e+02 -1.91054588e+02 -2.18523179e+02 6 4.90832828e+01 1.39335875e+02 1.21008997e+02 | 4.90832828e+01 1.39335875e+02 1.21008997e+02 7 -1.51175918e+02 -5.22968909e+01 1.37365970e+02 | -1.51175918e+02 -5.22968909e+01 1.37365970e+02 8 -1.05638398e+02 1.04015603e+02 -3.98517889e+01 | -1.05638398e+02 1.04015603e+02 -3.98517889e+01 9 2.07731033e+02 -1.91054588e+02 -2.18523179e+02 | 2.07731033e+02 -1.91054588e+02 -2.18523179e+02 10 4.90832828e+01 1.39335875e+02 1.21008997e+02 | 4.90832828e+01 1.39335875e+02 1.21008997e+02 11 -1.51175918e+02 -5.22968909e+01 1.37365970e+02 | -1.51175918e+02 -5.22968909e+01 1.37365970e+02 12 -1.05638398e+02 1.04015603e+02 -3.98517889e+01 | -1.05638398e+02 1.04015603e+02 -3.98517889e+01 13 2.07731033e+02 -1.91054588e+02 -2.18523179e+02 | 2.07731033e+02 -1.91054588e+02 -2.18523179e+02 14 4.90832828e+01 1.39335875e+02 1.21008997e+02 | 4.90832828e+01 1.39335875e+02 1.21008997e+02 15 -1.51175918e+02 -5.22968909e+01 1.37365970e+02 | -1.51175918e+02 -5.22968909e+01 1.37365970e+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)) = 98.11172953938602 2^p V(r_1,...,r_N) = 98.11172953938606 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.92259717e+02 -1.41371073e+02 -4.22311207e+01 | -1.92259717e+02 -1.41371073e+02 -4.22311207e+01 1 1.47441812e+02 1.13383427e+02 -6.90318607e+01 | 1.47441812e+02 1.13383427e+02 -6.90318607e+01 2 8.33789339e+01 3.80331723e+01 7.72043459e+01 | 8.33789339e+01 3.80331723e+01 7.72043459e+01 3 -3.85610292e+01 -1.00455256e+01 3.40586355e+01 | -3.85610292e+01 -1.00455256e+01 3.40586355e+01 4 -1.92259717e+02 -1.41371073e+02 -4.22311207e+01 | -1.92259717e+02 -1.41371073e+02 -4.22311207e+01 5 1.47441812e+02 1.13383427e+02 -6.90318607e+01 | 1.47441812e+02 1.13383427e+02 -6.90318607e+01 6 8.33789339e+01 3.80331723e+01 7.72043459e+01 | 8.33789339e+01 3.80331723e+01 7.72043459e+01 7 -3.85610292e+01 -1.00455256e+01 3.40586355e+01 | -3.85610292e+01 -1.00455256e+01 3.40586355e+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)) = 65.79398851611676 2^p V(r_1,...,r_N) = 65.79398851611688 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.36267550e+01 -5.85559917e+01 7.50624944e+01 | -7.36267550e+01 -5.85559917e+01 7.50624944e+01 1 5.23190271e+01 3.20160653e+01 2.61950484e+01 | 5.23190271e+01 3.20160653e+01 2.61950484e+01 2 8.37527702e+01 -5.40681718e+01 -4.69276039e+01 | 8.37527702e+01 -5.40681718e+01 -4.69276039e+01 3 -6.24450423e+01 8.06080982e+01 -5.43299389e+01 | -6.24450423e+01 8.06080982e+01 -5.43299389e+01 4 -7.36267550e+01 -5.85559917e+01 7.50624944e+01 | -7.36267550e+01 -5.85559917e+01 7.50624944e+01 5 5.23190271e+01 3.20160653e+01 2.61950484e+01 | 5.23190271e+01 3.20160653e+01 2.61950484e+01 6 8.37527702e+01 -5.40681718e+01 -4.69276039e+01 | 8.37527702e+01 -5.40681718e+01 -4.69276039e+01 7 -6.24450423e+01 8.06080982e+01 -5.43299389e+01 | -6.24450423e+01 8.06080982e+01 -5.43299389e+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)) = 1480141.531356205 2^p V(r_1,...,r_N) = 1480141.5313561575 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.50809735e+05 -7.74153980e+04 5.73131620e+05 | -5.50809735e+05 -7.74153980e+04 5.73131620e+05 1 1.54092374e+05 1.80643562e+05 2.05108913e+05 | 1.54092374e+05 1.80643562e+05 2.05108913e+05 2 5.34144367e+05 -2.36048051e+05 -6.12488328e+05 | 5.34144367e+05 -2.36048051e+05 -6.12488328e+05 3 -1.37427006e+05 1.32819886e+05 -1.65752204e+05 | -1.37427006e+05 1.32819886e+05 -1.65752204e+05 4 -5.50809735e+05 -7.74153980e+04 5.73131620e+05 | -5.50809735e+05 -7.74153980e+04 5.73131620e+05 5 1.54092374e+05 1.80643562e+05 2.05108913e+05 | 1.54092374e+05 1.80643562e+05 2.05108913e+05 6 5.34144367e+05 -2.36048051e+05 -6.12488328e+05 | 5.34144367e+05 -2.36048051e+05 -6.12488328e+05 7 -1.37427006e+05 1.32819886e+05 -1.65752204e+05 | -1.37427006e+05 1.32819886e+05 -1.65752204e+05 8 -5.50809735e+05 -7.74153980e+04 5.73131620e+05 | -5.50809735e+05 -7.74153980e+04 5.73131620e+05 9 1.54092374e+05 1.80643562e+05 2.05108913e+05 | 1.54092374e+05 1.80643562e+05 2.05108913e+05 10 5.34144367e+05 -2.36048051e+05 -6.12488328e+05 | 5.34144367e+05 -2.36048051e+05 -6.12488328e+05 11 -1.37427006e+05 1.32819886e+05 -1.65752204e+05 | -1.37427006e+05 1.32819886e+05 -1.65752204e+05 12 -5.50809735e+05 -7.74153980e+04 5.73131620e+05 | -5.50809735e+05 -7.74153980e+04 5.73131620e+05 13 1.54092374e+05 1.80643562e+05 2.05108913e+05 | 1.54092374e+05 1.80643562e+05 2.05108913e+05 14 5.34144367e+05 -2.36048051e+05 -6.12488328e+05 | 5.34144367e+05 -2.36048051e+05 -6.12488328e+05 15 -1.37427006e+05 1.32819886e+05 -1.65752204e+05 | -1.37427006e+05 1.32819886e+05 -1.65752204e+05 16 -5.50809735e+05 -7.74153980e+04 5.73131620e+05 | -5.50809735e+05 -7.74153980e+04 5.73131620e+05 17 1.54092374e+05 1.80643562e+05 2.05108913e+05 | 1.54092374e+05 1.80643562e+05 2.05108913e+05 18 5.34144367e+05 -2.36048051e+05 -6.12488328e+05 | 5.34144367e+05 -2.36048051e+05 -6.12488328e+05 19 -1.37427006e+05 1.32819886e+05 -1.65752204e+05 | -1.37427006e+05 1.32819886e+05 -1.65752204e+05 20 -5.50809735e+05 -7.74153980e+04 5.73131620e+05 | -5.50809735e+05 -7.74153980e+04 5.73131620e+05 21 1.54092374e+05 1.80643562e+05 2.05108913e+05 | 1.54092374e+05 1.80643562e+05 2.05108913e+05 22 5.34144367e+05 -2.36048051e+05 -6.12488328e+05 | 5.34144367e+05 -2.36048051e+05 -6.12488328e+05 23 -1.37427006e+05 1.32819886e+05 -1.65752204e+05 | -1.37427006e+05 1.32819886e+05 -1.65752204e+05 24 -5.50809735e+05 -7.74153980e+04 5.73131620e+05 | -5.50809735e+05 -7.74153980e+04 5.73131620e+05 25 1.54092374e+05 1.80643562e+05 2.05108913e+05 | 1.54092374e+05 1.80643562e+05 2.05108913e+05 26 5.34144367e+05 -2.36048051e+05 -6.12488328e+05 | 5.34144367e+05 -2.36048051e+05 -6.12488328e+05 27 -1.37427006e+05 1.32819886e+05 -1.65752204e+05 | -1.37427006e+05 1.32819886e+05 -1.65752204e+05 28 -5.50809735e+05 -7.74153980e+04 5.73131620e+05 | -5.50809735e+05 -7.74153980e+04 5.73131620e+05 29 1.54092374e+05 1.80643562e+05 2.05108913e+05 | 1.54092374e+05 1.80643562e+05 2.05108913e+05 30 5.34144367e+05 -2.36048051e+05 -6.12488328e+05 | 5.34144367e+05 -2.36048051e+05 -6.12488328e+05 31 -1.37427006e+05 1.32819886e+05 -1.65752204e+05 | -1.37427006e+05 1.32819886e+05 -1.65752204e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1053417.15367519 2^p V(r_1,...,r_N) = 1053417.1536752009 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.90598301e+05 -6.88320437e+05 -5.68834028e+05 | -9.90598301e+05 -6.88320437e+05 -5.68834028e+05 1 6.28010059e+05 8.48687427e+05 -1.20447830e+05 | 6.28010059e+05 8.48687427e+05 -1.20447830e+05 2 3.97954606e+05 -2.97870062e+05 4.86060545e+05 | 3.97954606e+05 -2.97870062e+05 4.86060545e+05 3 -3.53663630e+04 1.37503073e+05 2.03221313e+05 | -3.53663630e+04 1.37503073e+05 2.03221313e+05 4 -9.90598301e+05 -6.88320437e+05 -5.68834028e+05 | -9.90598301e+05 -6.88320437e+05 -5.68834028e+05 5 6.28010059e+05 8.48687427e+05 -1.20447830e+05 | 6.28010059e+05 8.48687427e+05 -1.20447830e+05 6 3.97954606e+05 -2.97870062e+05 4.86060545e+05 | 3.97954606e+05 -2.97870062e+05 4.86060545e+05 7 -3.53663630e+04 1.37503073e+05 2.03221313e+05 | -3.53663630e+04 1.37503073e+05 2.03221313e+05 8 -9.90598301e+05 -6.88320437e+05 -5.68834028e+05 | -9.90598301e+05 -6.88320437e+05 -5.68834028e+05 9 6.28010059e+05 8.48687427e+05 -1.20447830e+05 | 6.28010059e+05 8.48687427e+05 -1.20447830e+05 10 3.97954606e+05 -2.97870062e+05 4.86060545e+05 | 3.97954606e+05 -2.97870062e+05 4.86060545e+05 11 -3.53663630e+04 1.37503073e+05 2.03221313e+05 | -3.53663630e+04 1.37503073e+05 2.03221313e+05 12 -9.90598301e+05 -6.88320437e+05 -5.68834028e+05 | -9.90598301e+05 -6.88320437e+05 -5.68834028e+05 13 6.28010059e+05 8.48687427e+05 -1.20447830e+05 | 6.28010059e+05 8.48687427e+05 -1.20447830e+05 14 3.97954606e+05 -2.97870062e+05 4.86060545e+05 | 3.97954606e+05 -2.97870062e+05 4.86060545e+05 15 -3.53663630e+04 1.37503073e+05 2.03221313e+05 | -3.53663630e+04 1.37503073e+05 2.03221313e+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)) = 402216.666955278 2^p V(r_1,...,r_N) = 402216.6669552772 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.35128116e+04 -1.64961803e+05 -9.79358793e+04 | -2.35128116e+04 -1.64961803e+05 -9.79358793e+04 1 1.33803276e+05 1.14342515e+05 -4.85266879e+04 | 1.33803276e+05 1.14342515e+05 -4.85266879e+04 2 -2.30707342e+05 -2.02396085e+05 5.58876418e+04 | -2.30707342e+05 -2.02396085e+05 5.58876418e+04 3 1.20416878e+05 2.53015373e+05 9.05749254e+04 | 1.20416878e+05 2.53015373e+05 9.05749254e+04 4 -2.35128116e+04 -1.64961803e+05 -9.79358793e+04 | -2.35128116e+04 -1.64961803e+05 -9.79358793e+04 5 1.33803276e+05 1.14342515e+05 -4.85266879e+04 | 1.33803276e+05 1.14342515e+05 -4.85266879e+04 6 -2.30707342e+05 -2.02396085e+05 5.58876418e+04 | -2.30707342e+05 -2.02396085e+05 5.58876418e+04 7 1.20416878e+05 2.53015373e+05 9.05749254e+04 | 1.20416878e+05 2.53015373e+05 9.05749254e+04 8 -2.35128116e+04 -1.64961803e+05 -9.79358793e+04 | -2.35128116e+04 -1.64961803e+05 -9.79358793e+04 9 1.33803276e+05 1.14342515e+05 -4.85266879e+04 | 1.33803276e+05 1.14342515e+05 -4.85266879e+04 10 -2.30707342e+05 -2.02396085e+05 5.58876418e+04 | -2.30707342e+05 -2.02396085e+05 5.58876418e+04 11 1.20416878e+05 2.53015373e+05 9.05749254e+04 | 1.20416878e+05 2.53015373e+05 9.05749254e+04 12 -2.35128116e+04 -1.64961803e+05 -9.79358793e+04 | -2.35128116e+04 -1.64961803e+05 -9.79358793e+04 13 1.33803276e+05 1.14342515e+05 -4.85266879e+04 | 1.33803276e+05 1.14342515e+05 -4.85266879e+04 14 -2.30707342e+05 -2.02396085e+05 5.58876418e+04 | -2.30707342e+05 -2.02396085e+05 5.58876418e+04 15 1.20416878e+05 2.53015373e+05 9.05749254e+04 | 1.20416878e+05 2.53015373e+05 9.05749254e+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)) = 95687.47627188065 2^p V(r_1,...,r_N) = 95687.47627188059 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.61580386e+05 -1.12376668e+05 -6.37452937e+04 | 1.61580386e+05 -1.12376668e+05 -6.37452937e+04 1 -1.11535426e+05 1.39764208e+05 -5.30087511e+04 | -1.11535426e+05 1.39764208e+05 -5.30087511e+04 2 -4.06954880e+04 -3.95370770e+04 1.01390447e+05 | -4.06954880e+04 -3.95370770e+04 1.01390447e+05 3 -9.34947240e+03 1.21495372e+04 1.53635979e+04 | -9.34947240e+03 1.21495372e+04 1.53635979e+04 4 1.61580386e+05 -1.12376668e+05 -6.37452937e+04 | 1.61580386e+05 -1.12376668e+05 -6.37452937e+04 5 -1.11535426e+05 1.39764208e+05 -5.30087511e+04 | -1.11535426e+05 1.39764208e+05 -5.30087511e+04 6 -4.06954880e+04 -3.95370770e+04 1.01390447e+05 | -4.06954880e+04 -3.95370770e+04 1.01390447e+05 7 -9.34947240e+03 1.21495372e+04 1.53635979e+04 | -9.34947240e+03 1.21495372e+04 1.53635979e+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)) = 411980.0425734906 2^p V(r_1,...,r_N) = 411980.0425734887 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.14254897e+05 2.36954979e+05 1.26495830e+05 | -2.14254897e+05 2.36954979e+05 1.26495830e+05 1 2.13730449e+05 -1.18885101e+05 9.78774137e+04 | 2.13730449e+05 -1.18885101e+05 9.78774137e+04 2 9.50028810e+04 -5.54391356e+04 -8.28138674e+04 | 9.50028810e+04 -5.54391356e+04 -8.28138674e+04 3 -9.44784326e+04 -6.26307425e+04 -1.41559376e+05 | -9.44784326e+04 -6.26307425e+04 -1.41559376e+05 4 -2.14254897e+05 2.36954979e+05 1.26495830e+05 | -2.14254897e+05 2.36954979e+05 1.26495830e+05 5 2.13730449e+05 -1.18885101e+05 9.78774137e+04 | 2.13730449e+05 -1.18885101e+05 9.78774137e+04 6 9.50028810e+04 -5.54391356e+04 -8.28138674e+04 | 9.50028810e+04 -5.54391356e+04 -8.28138674e+04 7 -9.44784326e+04 -6.26307425e+04 -1.41559376e+05 | -9.44784326e+04 -6.26307425e+04 -1.41559376e+05 8 -2.14254897e+05 2.36954979e+05 1.26495830e+05 | -2.14254897e+05 2.36954979e+05 1.26495830e+05 9 2.13730449e+05 -1.18885101e+05 9.78774137e+04 | 2.13730449e+05 -1.18885101e+05 9.78774137e+04 10 9.50028810e+04 -5.54391356e+04 -8.28138674e+04 | 9.50028810e+04 -5.54391356e+04 -8.28138674e+04 11 -9.44784326e+04 -6.26307425e+04 -1.41559376e+05 | -9.44784326e+04 -6.26307425e+04 -1.41559376e+05 12 -2.14254897e+05 2.36954979e+05 1.26495830e+05 | -2.14254897e+05 2.36954979e+05 1.26495830e+05 13 2.13730449e+05 -1.18885101e+05 9.78774137e+04 | 2.13730449e+05 -1.18885101e+05 9.78774137e+04 14 9.50028810e+04 -5.54391356e+04 -8.28138674e+04 | 9.50028810e+04 -5.54391356e+04 -8.28138674e+04 15 -9.44784326e+04 -6.26307425e+04 -1.41559376e+05 | -9.44784326e+04 -6.26307425e+04 -1.41559376e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 416534.70162148966 2^p V(r_1,...,r_N) = 416534.70162148995 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.74894882e+05 1.57509425e+05 -3.08606822e+05 | -1.74894882e+05 1.57509425e+05 -3.08606822e+05 1 2.45271389e+05 -4.52306275e+05 -5.13792899e+05 | 2.45271389e+05 -4.52306275e+05 -5.13792899e+05 2 3.21626372e+05 6.78818081e+05 6.70231786e+05 | 3.21626372e+05 6.78818081e+05 6.70231786e+05 3 -3.92002879e+05 -3.84021231e+05 1.52167935e+05 | -3.92002879e+05 -3.84021231e+05 1.52167935e+05 4 -1.74894882e+05 1.57509425e+05 -3.08606822e+05 | -1.74894882e+05 1.57509425e+05 -3.08606822e+05 5 2.45271389e+05 -4.52306275e+05 -5.13792899e+05 | 2.45271389e+05 -4.52306275e+05 -5.13792899e+05 6 3.21626372e+05 6.78818081e+05 6.70231786e+05 | 3.21626372e+05 6.78818081e+05 6.70231786e+05 7 -3.92002879e+05 -3.84021231e+05 1.52167935e+05 | -3.92002879e+05 -3.84021231e+05 1.52167935e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = 353780.57841879135 2^p V(r_1,...,r_N) = 353780.5784187916 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.67529265e+04 -1.16978202e+05 1.00751213e+05 | -7.67529265e+04 -1.16978202e+05 1.00751213e+05 1 1.53518482e+05 5.79847131e+05 6.88670500e+05 | 1.53518482e+05 5.79847131e+05 6.88670500e+05 2 1.68067772e+05 -6.67633710e+05 -6.63052427e+05 | 1.68067772e+05 -6.67633710e+05 -6.63052427e+05 3 -2.44833327e+05 2.04764780e+05 -1.26369287e+05 | -2.44833327e+05 2.04764780e+05 -1.26369287e+05 4 -7.67529265e+04 -1.16978202e+05 1.00751213e+05 | -7.67529265e+04 -1.16978202e+05 1.00751213e+05 5 1.53518482e+05 5.79847131e+05 6.88670500e+05 | 1.53518482e+05 5.79847131e+05 6.88670500e+05 6 1.68067772e+05 -6.67633710e+05 -6.63052427e+05 | 1.68067772e+05 -6.67633710e+05 -6.63052427e+05 7 -2.44833327e+05 2.04764780e+05 -1.26369287e+05 | -2.44833327e+05 2.04764780e+05 -1.26369287e+05 ------------------------------------------------------------------------------------------------------------------------ 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)) = -10.924394412714507 2^p V(r_1,...,r_N) = -10.924394412714488 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.43742461e-02 -1.55662156e-01 9.16617972e-02 | 1.43742461e-02 -1.55662156e-01 9.16617972e-02 1 -1.66273388e-01 -4.46604056e-01 6.83758010e-01 | -1.66273388e-01 -4.46604056e-01 6.83758010e-01 2 -1.96516443e-01 4.90004636e-01 -5.95883725e-01 | -1.96516443e-01 4.90004636e-01 -5.95883725e-01 3 3.48415584e-01 1.12261576e-01 -1.79536082e-01 | 3.48415584e-01 1.12261576e-01 -1.79536082e-01 4 1.43742461e-02 -1.55662156e-01 9.16617972e-02 | 1.43742461e-02 -1.55662156e-01 9.16617972e-02 5 -1.66273388e-01 -4.46604056e-01 6.83758010e-01 | -1.66273388e-01 -4.46604056e-01 6.83758010e-01 6 -1.96516443e-01 4.90004636e-01 -5.95883725e-01 | -1.96516443e-01 4.90004636e-01 -5.95883725e-01 7 3.48415584e-01 1.12261576e-01 -1.79536082e-01 | 3.48415584e-01 1.12261576e-01 -1.79536082e-01 8 1.43742461e-02 -1.55662156e-01 9.16617972e-02 | 1.43742461e-02 -1.55662156e-01 9.16617972e-02 9 -1.66273388e-01 -4.46604056e-01 6.83758010e-01 | -1.66273388e-01 -4.46604056e-01 6.83758010e-01 10 -1.96516443e-01 4.90004636e-01 -5.95883725e-01 | -1.96516443e-01 4.90004636e-01 -5.95883725e-01 11 3.48415584e-01 1.12261576e-01 -1.79536082e-01 | 3.48415584e-01 1.12261576e-01 -1.79536082e-01 12 1.43742461e-02 -1.55662156e-01 9.16617972e-02 | 1.43742461e-02 -1.55662156e-01 9.16617972e-02 13 -1.66273388e-01 -4.46604056e-01 6.83758010e-01 | -1.66273388e-01 -4.46604056e-01 6.83758010e-01 14 -1.96516443e-01 4.90004636e-01 -5.95883725e-01 | -1.96516443e-01 4.90004636e-01 -5.95883725e-01 15 3.48415584e-01 1.12261576e-01 -1.79536082e-01 | 3.48415584e-01 1.12261576e-01 -1.79536082e-01 16 1.43742461e-02 -1.55662156e-01 9.16617972e-02 | 1.43742461e-02 -1.55662156e-01 9.16617972e-02 17 -1.66273388e-01 -4.46604056e-01 6.83758010e-01 | -1.66273388e-01 -4.46604056e-01 6.83758010e-01 18 -1.96516443e-01 4.90004636e-01 -5.95883725e-01 | -1.96516443e-01 4.90004636e-01 -5.95883725e-01 19 3.48415584e-01 1.12261576e-01 -1.79536082e-01 | 3.48415584e-01 1.12261576e-01 -1.79536082e-01 20 1.43742461e-02 -1.55662156e-01 9.16617972e-02 | 1.43742461e-02 -1.55662156e-01 9.16617972e-02 21 -1.66273388e-01 -4.46604056e-01 6.83758010e-01 | -1.66273388e-01 -4.46604056e-01 6.83758010e-01 22 -1.96516443e-01 4.90004636e-01 -5.95883725e-01 | -1.96516443e-01 4.90004636e-01 -5.95883725e-01 23 3.48415584e-01 1.12261576e-01 -1.79536082e-01 | 3.48415584e-01 1.12261576e-01 -1.79536082e-01 24 1.43742461e-02 -1.55662156e-01 9.16617972e-02 | 1.43742461e-02 -1.55662156e-01 9.16617972e-02 25 -1.66273388e-01 -4.46604056e-01 6.83758010e-01 | -1.66273388e-01 -4.46604056e-01 6.83758010e-01 26 -1.96516443e-01 4.90004636e-01 -5.95883725e-01 | -1.96516443e-01 4.90004636e-01 -5.95883725e-01 27 3.48415584e-01 1.12261576e-01 -1.79536082e-01 | 3.48415584e-01 1.12261576e-01 -1.79536082e-01 28 1.43742461e-02 -1.55662156e-01 9.16617972e-02 | 1.43742461e-02 -1.55662156e-01 9.16617972e-02 29 -1.66273388e-01 -4.46604056e-01 6.83758010e-01 | -1.66273388e-01 -4.46604056e-01 6.83758010e-01 30 -1.96516443e-01 4.90004636e-01 -5.95883725e-01 | -1.96516443e-01 4.90004636e-01 -5.95883725e-01 31 3.48415584e-01 1.12261576e-01 -1.79536082e-01 | 3.48415584e-01 1.12261576e-01 -1.79536082e-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)) = -3.616963621888388 2^p V(r_1,...,r_N) = -3.6169636218883907 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.08070328e-01 -3.38702752e-01 5.85652768e-01 | 3.08070328e-01 -3.38702752e-01 5.85652768e-01 1 -2.04975025e-01 2.03012463e-01 4.34602353e-01 | -2.04975025e-01 2.03012463e-01 4.34602353e-01 2 -7.70737932e-02 -7.69357876e-02 -4.91423199e-01 | -7.70737932e-02 -7.69357876e-02 -4.91423199e-01 3 -2.60215092e-02 2.12626077e-01 -5.28831921e-01 | -2.60215092e-02 2.12626077e-01 -5.28831921e-01 4 3.08070328e-01 -3.38702752e-01 5.85652768e-01 | 3.08070328e-01 -3.38702752e-01 5.85652768e-01 5 -2.04975025e-01 2.03012463e-01 4.34602353e-01 | -2.04975025e-01 2.03012463e-01 4.34602353e-01 6 -7.70737932e-02 -7.69357876e-02 -4.91423199e-01 | -7.70737932e-02 -7.69357876e-02 -4.91423199e-01 7 -2.60215092e-02 2.12626077e-01 -5.28831921e-01 | -2.60215092e-02 2.12626077e-01 -5.28831921e-01 8 3.08070328e-01 -3.38702752e-01 5.85652768e-01 | 3.08070328e-01 -3.38702752e-01 5.85652768e-01 9 -2.04975025e-01 2.03012463e-01 4.34602353e-01 | -2.04975025e-01 2.03012463e-01 4.34602353e-01 10 -7.70737932e-02 -7.69357876e-02 -4.91423199e-01 | -7.70737932e-02 -7.69357876e-02 -4.91423199e-01 11 -2.60215092e-02 2.12626077e-01 -5.28831921e-01 | -2.60215092e-02 2.12626077e-01 -5.28831921e-01 12 3.08070328e-01 -3.38702752e-01 5.85652768e-01 | 3.08070328e-01 -3.38702752e-01 5.85652768e-01 13 -2.04975025e-01 2.03012463e-01 4.34602353e-01 | -2.04975025e-01 2.03012463e-01 4.34602353e-01 14 -7.70737932e-02 -7.69357876e-02 -4.91423199e-01 | -7.70737932e-02 -7.69357876e-02 -4.91423199e-01 15 -2.60215092e-02 2.12626077e-01 -5.28831921e-01 | -2.60215092e-02 2.12626077e-01 -5.28831921e-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)) = -4.021433340580282 2^p V(r_1,...,r_N) = -4.021433340580288 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.37688866e-01 8.62547560e-01 -6.15776870e-01 | -1.37688866e-01 8.62547560e-01 -6.15776870e-01 1 2.68972055e-01 -4.36202983e-01 -2.29073563e-01 | 2.68972055e-01 -4.36202983e-01 -2.29073563e-01 2 1.46012148e-01 4.54834361e-01 1.46087874e-01 | 1.46012148e-01 4.54834361e-01 1.46087874e-01 3 -2.77295337e-01 -8.81178939e-01 6.98762559e-01 | -2.77295337e-01 -8.81178939e-01 6.98762559e-01 4 -1.37688866e-01 8.62547560e-01 -6.15776870e-01 | -1.37688866e-01 8.62547560e-01 -6.15776870e-01 5 2.68972055e-01 -4.36202983e-01 -2.29073563e-01 | 2.68972055e-01 -4.36202983e-01 -2.29073563e-01 6 1.46012148e-01 4.54834361e-01 1.46087874e-01 | 1.46012148e-01 4.54834361e-01 1.46087874e-01 7 -2.77295337e-01 -8.81178939e-01 6.98762559e-01 | -2.77295337e-01 -8.81178939e-01 6.98762559e-01 8 -1.37688866e-01 8.62547560e-01 -6.15776870e-01 | -1.37688866e-01 8.62547560e-01 -6.15776870e-01 9 2.68972055e-01 -4.36202983e-01 -2.29073563e-01 | 2.68972055e-01 -4.36202983e-01 -2.29073563e-01 10 1.46012148e-01 4.54834361e-01 1.46087874e-01 | 1.46012148e-01 4.54834361e-01 1.46087874e-01 11 -2.77295337e-01 -8.81178939e-01 6.98762559e-01 | -2.77295337e-01 -8.81178939e-01 6.98762559e-01 12 -1.37688866e-01 8.62547560e-01 -6.15776870e-01 | -1.37688866e-01 8.62547560e-01 -6.15776870e-01 13 2.68972055e-01 -4.36202983e-01 -2.29073563e-01 | 2.68972055e-01 -4.36202983e-01 -2.29073563e-01 14 1.46012148e-01 4.54834361e-01 1.46087874e-01 | 1.46012148e-01 4.54834361e-01 1.46087874e-01 15 -2.77295337e-01 -8.81178939e-01 6.98762559e-01 | -2.77295337e-01 -8.81178939e-01 6.98762559e-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)) = -1.5736692658552809 2^p V(r_1,...,r_N) = -1.5736692658552813 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.09010835e-01 6.39914295e-01 5.95244384e-01 | 2.09010835e-01 6.39914295e-01 5.95244384e-01 1 -2.15932498e-01 -4.32952661e-01 4.88694494e-01 | -2.15932498e-01 -4.32952661e-01 4.88694494e-01 2 -2.19404661e-01 3.98839123e-01 -4.86548010e-01 | -2.19404661e-01 3.98839123e-01 -4.86548010e-01 3 2.26326324e-01 -6.05800756e-01 -5.97390868e-01 | 2.26326324e-01 -6.05800756e-01 -5.97390868e-01 4 2.09010835e-01 6.39914295e-01 5.95244384e-01 | 2.09010835e-01 6.39914295e-01 5.95244384e-01 5 -2.15932498e-01 -4.32952661e-01 4.88694494e-01 | -2.15932498e-01 -4.32952661e-01 4.88694494e-01 6 -2.19404661e-01 3.98839123e-01 -4.86548010e-01 | -2.19404661e-01 3.98839123e-01 -4.86548010e-01 7 2.26326324e-01 -6.05800756e-01 -5.97390868e-01 | 2.26326324e-01 -6.05800756e-01 -5.97390868e-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)) = -4.902825811853984 2^p V(r_1,...,r_N) = -4.902825811853984 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.78770452e-01 -4.22497425e-01 2.88807194e-01 | 6.78770452e-01 -4.22497425e-01 2.88807194e-01 1 -1.22573976e+00 1.83010473e-01 6.80135289e-01 | -1.22573976e+00 1.83010473e-01 6.80135289e-01 2 -5.30494633e-01 -1.86573633e-01 -1.39479189e-01 | -5.30494633e-01 -1.86573633e-01 -1.39479189e-01 3 1.07746394e+00 4.26060585e-01 -8.29463294e-01 | 1.07746394e+00 4.26060585e-01 -8.29463294e-01 4 6.78770452e-01 -4.22497425e-01 2.88807194e-01 | 6.78770452e-01 -4.22497425e-01 2.88807194e-01 5 -1.22573976e+00 1.83010473e-01 6.80135289e-01 | -1.22573976e+00 1.83010473e-01 6.80135289e-01 6 -5.30494633e-01 -1.86573633e-01 -1.39479189e-01 | -5.30494633e-01 -1.86573633e-01 -1.39479189e-01 7 1.07746394e+00 4.26060585e-01 -8.29463294e-01 | 1.07746394e+00 4.26060585e-01 -8.29463294e-01 8 6.78770452e-01 -4.22497425e-01 2.88807194e-01 | 6.78770452e-01 -4.22497425e-01 2.88807194e-01 9 -1.22573976e+00 1.83010473e-01 6.80135289e-01 | -1.22573976e+00 1.83010473e-01 6.80135289e-01 10 -5.30494633e-01 -1.86573633e-01 -1.39479189e-01 | -5.30494633e-01 -1.86573633e-01 -1.39479189e-01 11 1.07746394e+00 4.26060585e-01 -8.29463294e-01 | 1.07746394e+00 4.26060585e-01 -8.29463294e-01 12 6.78770452e-01 -4.22497425e-01 2.88807194e-01 | 6.78770452e-01 -4.22497425e-01 2.88807194e-01 13 -1.22573976e+00 1.83010473e-01 6.80135289e-01 | -1.22573976e+00 1.83010473e-01 6.80135289e-01 14 -5.30494633e-01 -1.86573633e-01 -1.39479189e-01 | -5.30494633e-01 -1.86573633e-01 -1.39479189e-01 15 1.07746394e+00 4.26060585e-01 -8.29463294e-01 | 1.07746394e+00 4.26060585e-01 -8.29463294e-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)) = -1.497719842633613 2^p V(r_1,...,r_N) = -1.4977198426336131 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.91159364e-01 -1.70487457e-01 3.51531293e-01 | 4.91159364e-01 -1.70487457e-01 3.51531293e-01 1 -4.92507563e-01 3.03973500e-01 5.06272154e-01 | -4.92507563e-01 3.03973500e-01 5.06272154e-01 2 -5.74388528e-01 -4.11649280e-01 -5.18633134e-01 | -5.74388528e-01 -4.11649280e-01 -5.18633134e-01 3 5.75736727e-01 2.78163237e-01 -3.39170313e-01 | 5.75736727e-01 2.78163237e-01 -3.39170313e-01 4 4.91159364e-01 -1.70487457e-01 3.51531293e-01 | 4.91159364e-01 -1.70487457e-01 3.51531293e-01 5 -4.92507563e-01 3.03973500e-01 5.06272154e-01 | -4.92507563e-01 3.03973500e-01 5.06272154e-01 6 -5.74388528e-01 -4.11649280e-01 -5.18633134e-01 | -5.74388528e-01 -4.11649280e-01 -5.18633134e-01 7 5.75736727e-01 2.78163237e-01 -3.39170313e-01 | 5.75736727e-01 2.78163237e-01 -3.39170313e-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)) = -0.9366142400036549 2^p V(r_1,...,r_N) = -0.9366142400036551 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.83439880e-01 3.25106037e-01 -2.00959792e-01 | 2.83439880e-01 3.25106037e-01 -2.00959792e-01 1 -2.71071231e-01 -2.15027302e-01 -1.14128741e-01 | -2.71071231e-01 -2.15027302e-01 -1.14128741e-01 2 -3.18638161e-01 2.19427239e-01 1.15944100e-01 | -3.18638161e-01 2.19427239e-01 1.15944100e-01 3 3.06269512e-01 -3.29505975e-01 1.99144434e-01 | 3.06269512e-01 -3.29505975e-01 1.99144434e-01 4 2.83439880e-01 3.25106037e-01 -2.00959792e-01 | 2.83439880e-01 3.25106037e-01 -2.00959792e-01 5 -2.71071231e-01 -2.15027302e-01 -1.14128741e-01 | -2.71071231e-01 -2.15027302e-01 -1.14128741e-01 6 -3.18638161e-01 2.19427239e-01 1.15944100e-01 | -3.18638161e-01 2.19427239e-01 1.15944100e-01 7 3.06269512e-01 -3.29505975e-01 1.99144434e-01 | 3.06269512e-01 -3.29505975e-01 1.99144434e-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)) = -14.789724189436098 2^p V(r_1,...,r_N) = -14.789724189436088 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.07140406e+00 6.17203970e-01 3.71299652e-01 | 1.07140406e+00 6.17203970e-01 3.71299652e-01 1 -1.13718305e+00 -6.88909527e-01 3.24984915e-01 | -1.13718305e+00 -6.88909527e-01 3.24984915e-01 2 -1.26504767e+00 -7.01809839e-01 -2.53974700e-01 | -1.26504767e+00 -7.01809839e-01 -2.53974700e-01 3 1.33082666e+00 7.73515396e-01 -4.42309868e-01 | 1.33082666e+00 7.73515396e-01 -4.42309868e-01 4 1.07140406e+00 6.17203970e-01 3.71299652e-01 | 1.07140406e+00 6.17203970e-01 3.71299652e-01 5 -1.13718305e+00 -6.88909527e-01 3.24984915e-01 | -1.13718305e+00 -6.88909527e-01 3.24984915e-01 6 -1.26504767e+00 -7.01809839e-01 -2.53974700e-01 | -1.26504767e+00 -7.01809839e-01 -2.53974700e-01 7 1.33082666e+00 7.73515396e-01 -4.42309868e-01 | 1.33082666e+00 7.73515396e-01 -4.42309868e-01 8 1.07140406e+00 6.17203970e-01 3.71299652e-01 | 1.07140406e+00 6.17203970e-01 3.71299652e-01 9 -1.13718305e+00 -6.88909527e-01 3.24984915e-01 | -1.13718305e+00 -6.88909527e-01 3.24984915e-01 10 -1.26504767e+00 -7.01809839e-01 -2.53974700e-01 | -1.26504767e+00 -7.01809839e-01 -2.53974700e-01 11 1.33082666e+00 7.73515396e-01 -4.42309868e-01 | 1.33082666e+00 7.73515396e-01 -4.42309868e-01 12 1.07140406e+00 6.17203970e-01 3.71299652e-01 | 1.07140406e+00 6.17203970e-01 3.71299652e-01 13 -1.13718305e+00 -6.88909527e-01 3.24984915e-01 | -1.13718305e+00 -6.88909527e-01 3.24984915e-01 14 -1.26504767e+00 -7.01809839e-01 -2.53974700e-01 | -1.26504767e+00 -7.01809839e-01 -2.53974700e-01 15 1.33082666e+00 7.73515396e-01 -4.42309868e-01 | 1.33082666e+00 7.73515396e-01 -4.42309868e-01 16 1.07140406e+00 6.17203970e-01 3.71299652e-01 | 1.07140406e+00 6.17203970e-01 3.71299652e-01 17 -1.13718305e+00 -6.88909527e-01 3.24984915e-01 | -1.13718305e+00 -6.88909527e-01 3.24984915e-01 18 -1.26504767e+00 -7.01809839e-01 -2.53974700e-01 | -1.26504767e+00 -7.01809839e-01 -2.53974700e-01 19 1.33082666e+00 7.73515396e-01 -4.42309868e-01 | 1.33082666e+00 7.73515396e-01 -4.42309868e-01 20 1.07140406e+00 6.17203970e-01 3.71299652e-01 | 1.07140406e+00 6.17203970e-01 3.71299652e-01 21 -1.13718305e+00 -6.88909527e-01 3.24984915e-01 | -1.13718305e+00 -6.88909527e-01 3.24984915e-01 22 -1.26504767e+00 -7.01809839e-01 -2.53974700e-01 | -1.26504767e+00 -7.01809839e-01 -2.53974700e-01 23 1.33082666e+00 7.73515396e-01 -4.42309868e-01 | 1.33082666e+00 7.73515396e-01 -4.42309868e-01 24 1.07140406e+00 6.17203970e-01 3.71299652e-01 | 1.07140406e+00 6.17203970e-01 3.71299652e-01 25 -1.13718305e+00 -6.88909527e-01 3.24984915e-01 | -1.13718305e+00 -6.88909527e-01 3.24984915e-01 26 -1.26504767e+00 -7.01809839e-01 -2.53974700e-01 | -1.26504767e+00 -7.01809839e-01 -2.53974700e-01 27 1.33082666e+00 7.73515396e-01 -4.42309868e-01 | 1.33082666e+00 7.73515396e-01 -4.42309868e-01 28 1.07140406e+00 6.17203970e-01 3.71299652e-01 | 1.07140406e+00 6.17203970e-01 3.71299652e-01 29 -1.13718305e+00 -6.88909527e-01 3.24984915e-01 | -1.13718305e+00 -6.88909527e-01 3.24984915e-01 30 -1.26504767e+00 -7.01809839e-01 -2.53974700e-01 | -1.26504767e+00 -7.01809839e-01 -2.53974700e-01 31 1.33082666e+00 7.73515396e-01 -4.42309868e-01 | 1.33082666e+00 7.73515396e-01 -4.42309868e-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)) = -4.012012649048002 2^p V(r_1,...,r_N) = -4.012012649048007 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.04842880e-01 2.92517277e-01 5.81214800e-01 | 4.04842880e-01 2.92517277e-01 5.81214800e-01 1 -1.64850307e-01 -4.85007324e-01 6.03876541e-01 | -1.64850307e-01 -4.85007324e-01 6.03876541e-01 2 -1.21788662e-01 3.81594016e-01 -7.29270964e-01 | -1.21788662e-01 3.81594016e-01 -7.29270964e-01 3 -1.18203911e-01 -1.89103969e-01 -4.55820377e-01 | -1.18203911e-01 -1.89103969e-01 -4.55820377e-01 4 4.04842880e-01 2.92517277e-01 5.81214800e-01 | 4.04842880e-01 2.92517277e-01 5.81214800e-01 5 -1.64850307e-01 -4.85007324e-01 6.03876541e-01 | -1.64850307e-01 -4.85007324e-01 6.03876541e-01 6 -1.21788662e-01 3.81594016e-01 -7.29270964e-01 | -1.21788662e-01 3.81594016e-01 -7.29270964e-01 7 -1.18203911e-01 -1.89103969e-01 -4.55820377e-01 | -1.18203911e-01 -1.89103969e-01 -4.55820377e-01 8 4.04842880e-01 2.92517277e-01 5.81214800e-01 | 4.04842880e-01 2.92517277e-01 5.81214800e-01 9 -1.64850307e-01 -4.85007324e-01 6.03876541e-01 | -1.64850307e-01 -4.85007324e-01 6.03876541e-01 10 -1.21788662e-01 3.81594016e-01 -7.29270964e-01 | -1.21788662e-01 3.81594016e-01 -7.29270964e-01 11 -1.18203911e-01 -1.89103969e-01 -4.55820377e-01 | -1.18203911e-01 -1.89103969e-01 -4.55820377e-01 12 4.04842880e-01 2.92517277e-01 5.81214800e-01 | 4.04842880e-01 2.92517277e-01 5.81214800e-01 13 -1.64850307e-01 -4.85007324e-01 6.03876541e-01 | -1.64850307e-01 -4.85007324e-01 6.03876541e-01 14 -1.21788662e-01 3.81594016e-01 -7.29270964e-01 | -1.21788662e-01 3.81594016e-01 -7.29270964e-01 15 -1.18203911e-01 -1.89103969e-01 -4.55820377e-01 | -1.18203911e-01 -1.89103969e-01 -4.55820377e-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)) = -5.3709142341630915 2^p V(r_1,...,r_N) = -5.370914234163093 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.77632426e-01 8.65718344e-01 -4.91707619e-01 | 6.77632426e-01 8.65718344e-01 -4.91707619e-01 1 -4.30973889e-01 -1.00178578e+00 -3.36161362e-01 | -4.30973889e-01 -1.00178578e+00 -3.36161362e-01 2 -3.86780363e-01 8.41928668e-01 6.15668773e-01 | -3.86780363e-01 8.41928668e-01 6.15668773e-01 3 1.40121825e-01 -7.05861231e-01 2.12200209e-01 | 1.40121825e-01 -7.05861231e-01 2.12200209e-01 4 6.77632426e-01 8.65718344e-01 -4.91707619e-01 | 6.77632426e-01 8.65718344e-01 -4.91707619e-01 5 -4.30973889e-01 -1.00178578e+00 -3.36161362e-01 | -4.30973889e-01 -1.00178578e+00 -3.36161362e-01 6 -3.86780363e-01 8.41928668e-01 6.15668773e-01 | -3.86780363e-01 8.41928668e-01 6.15668773e-01 7 1.40121825e-01 -7.05861231e-01 2.12200209e-01 | 1.40121825e-01 -7.05861231e-01 2.12200209e-01 8 6.77632426e-01 8.65718344e-01 -4.91707619e-01 | 6.77632426e-01 8.65718344e-01 -4.91707619e-01 9 -4.30973889e-01 -1.00178578e+00 -3.36161362e-01 | -4.30973889e-01 -1.00178578e+00 -3.36161362e-01 10 -3.86780363e-01 8.41928668e-01 6.15668773e-01 | -3.86780363e-01 8.41928668e-01 6.15668773e-01 11 1.40121825e-01 -7.05861231e-01 2.12200209e-01 | 1.40121825e-01 -7.05861231e-01 2.12200209e-01 12 6.77632426e-01 8.65718344e-01 -4.91707619e-01 | 6.77632426e-01 8.65718344e-01 -4.91707619e-01 13 -4.30973889e-01 -1.00178578e+00 -3.36161362e-01 | -4.30973889e-01 -1.00178578e+00 -3.36161362e-01 14 -3.86780363e-01 8.41928668e-01 6.15668773e-01 | -3.86780363e-01 8.41928668e-01 6.15668773e-01 15 1.40121825e-01 -7.05861231e-01 2.12200209e-01 | 1.40121825e-01 -7.05861231e-01 2.12200209e-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)) = -1.0949941185794358 2^p V(r_1,...,r_N) = -1.0949941185794358 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.69532894e-02 3.99600934e-01 2.13291752e-01 | -8.69532894e-02 3.99600934e-01 2.13291752e-01 1 1.16750324e-01 -3.61743130e-01 3.88939613e-01 | 1.16750324e-01 -3.61743130e-01 3.88939613e-01 2 4.12011399e-02 3.08330508e-01 -3.51398025e-01 | 4.12011399e-02 3.08330508e-01 -3.51398025e-01 3 -7.09981740e-02 -3.46188312e-01 -2.50833340e-01 | -7.09981740e-02 -3.46188312e-01 -2.50833340e-01 4 -8.69532894e-02 3.99600934e-01 2.13291752e-01 | -8.69532894e-02 3.99600934e-01 2.13291752e-01 5 1.16750324e-01 -3.61743130e-01 3.88939613e-01 | 1.16750324e-01 -3.61743130e-01 3.88939613e-01 6 4.12011399e-02 3.08330508e-01 -3.51398025e-01 | 4.12011399e-02 3.08330508e-01 -3.51398025e-01 7 -7.09981740e-02 -3.46188312e-01 -2.50833340e-01 | -7.09981740e-02 -3.46188312e-01 -2.50833340e-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)) = -6.5315729723025 2^p V(r_1,...,r_N) = -6.531572972302499 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.05248711e+00 6.57555146e-01 9.97654902e-01 | 1.05248711e+00 6.57555146e-01 9.97654902e-01 1 -1.10041999e+00 -7.09044202e-01 1.10800441e+00 | -1.10041999e+00 -7.09044202e-01 1.10800441e+00 2 -1.24976363e+00 7.56124646e-01 -1.03948596e+00 | -1.24976363e+00 7.56124646e-01 -1.03948596e+00 3 1.29769651e+00 -7.04635589e-01 -1.06617335e+00 | 1.29769651e+00 -7.04635589e-01 -1.06617335e+00 4 1.05248711e+00 6.57555146e-01 9.97654902e-01 | 1.05248711e+00 6.57555146e-01 9.97654902e-01 5 -1.10041999e+00 -7.09044202e-01 1.10800441e+00 | -1.10041999e+00 -7.09044202e-01 1.10800441e+00 6 -1.24976363e+00 7.56124646e-01 -1.03948596e+00 | -1.24976363e+00 7.56124646e-01 -1.03948596e+00 7 1.29769651e+00 -7.04635589e-01 -1.06617335e+00 | 1.29769651e+00 -7.04635589e-01 -1.06617335e+00 8 1.05248711e+00 6.57555146e-01 9.97654902e-01 | 1.05248711e+00 6.57555146e-01 9.97654902e-01 9 -1.10041999e+00 -7.09044202e-01 1.10800441e+00 | -1.10041999e+00 -7.09044202e-01 1.10800441e+00 10 -1.24976363e+00 7.56124646e-01 -1.03948596e+00 | -1.24976363e+00 7.56124646e-01 -1.03948596e+00 11 1.29769651e+00 -7.04635589e-01 -1.06617335e+00 | 1.29769651e+00 -7.04635589e-01 -1.06617335e+00 12 1.05248711e+00 6.57555146e-01 9.97654902e-01 | 1.05248711e+00 6.57555146e-01 9.97654902e-01 13 -1.10041999e+00 -7.09044202e-01 1.10800441e+00 | -1.10041999e+00 -7.09044202e-01 1.10800441e+00 14 -1.24976363e+00 7.56124646e-01 -1.03948596e+00 | -1.24976363e+00 7.56124646e-01 -1.03948596e+00 15 1.29769651e+00 -7.04635589e-01 -1.06617335e+00 | 1.29769651e+00 -7.04635589e-01 -1.06617335e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -2.1946904774948157 2^p V(r_1,...,r_N) = -2.1946904774948153 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.38962194e-01 6.76231064e-01 8.99292706e-01 | 5.38962194e-01 6.76231064e-01 8.99292706e-01 1 -9.66244822e-01 -2.86138442e-01 6.73747908e-01 | -9.66244822e-01 -2.86138442e-01 6.73747908e-01 2 -5.33515337e-01 1.64676951e-01 -6.12234961e-01 | -5.33515337e-01 1.64676951e-01 -6.12234961e-01 3 9.60797965e-01 -5.54769573e-01 -9.60805653e-01 | 9.60797965e-01 -5.54769573e-01 -9.60805653e-01 4 5.38962194e-01 6.76231064e-01 8.99292706e-01 | 5.38962194e-01 6.76231064e-01 8.99292706e-01 5 -9.66244822e-01 -2.86138442e-01 6.73747908e-01 | -9.66244822e-01 -2.86138442e-01 6.73747908e-01 6 -5.33515337e-01 1.64676951e-01 -6.12234961e-01 | -5.33515337e-01 1.64676951e-01 -6.12234961e-01 7 9.60797965e-01 -5.54769573e-01 -9.60805653e-01 | 9.60797965e-01 -5.54769573e-01 -9.60805653e-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)) = -1.4454391894531842 2^p V(r_1,...,r_N) = -1.445439189453184 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.91584770e-01 4.49573979e-01 -2.39349277e-01 | 2.91584770e-01 4.49573979e-01 -2.39349277e-01 1 -3.20155056e-01 -4.47686568e-01 -2.54040915e-01 | -3.20155056e-01 -4.47686568e-01 -2.54040915e-01 2 -5.52705632e-01 6.20679227e-01 2.32987681e-01 | -5.52705632e-01 6.20679227e-01 2.32987681e-01 3 5.81275918e-01 -6.22566638e-01 2.60402511e-01 | 5.81275918e-01 -6.22566638e-01 2.60402511e-01 4 2.91584770e-01 4.49573979e-01 -2.39349277e-01 | 2.91584770e-01 4.49573979e-01 -2.39349277e-01 5 -3.20155056e-01 -4.47686568e-01 -2.54040915e-01 | -3.20155056e-01 -4.47686568e-01 -2.54040915e-01 6 -5.52705632e-01 6.20679227e-01 2.32987681e-01 | -5.52705632e-01 6.20679227e-01 2.32987681e-01 7 5.81275918e-01 -6.22566638e-01 2.60402511e-01 | 5.81275918e-01 -6.22566638e-01 2.60402511e-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)) = -14.578437852918348 2^p V(r_1,...,r_N) = -14.578437852918313 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.40804539e-01 -2.22548369e-01 -9.17651938e-01 | 8.40804539e-01 -2.22548369e-01 -9.17651938e-01 1 -7.61221286e-01 3.14934138e-01 -8.04043168e-01 | -7.61221286e-01 3.14934138e-01 -8.04043168e-01 2 -1.17835596e+00 -7.76755641e-01 9.95567900e-01 | -1.17835596e+00 -7.76755641e-01 9.95567900e-01 3 1.09877271e+00 6.84369872e-01 7.26127206e-01 | 1.09877271e+00 6.84369872e-01 7.26127206e-01 4 8.40804539e-01 -2.22548369e-01 -9.17651938e-01 | 8.40804539e-01 -2.22548369e-01 -9.17651938e-01 5 -7.61221286e-01 3.14934138e-01 -8.04043168e-01 | -7.61221286e-01 3.14934138e-01 -8.04043168e-01 6 -1.17835596e+00 -7.76755641e-01 9.95567900e-01 | -1.17835596e+00 -7.76755641e-01 9.95567900e-01 7 1.09877271e+00 6.84369872e-01 7.26127206e-01 | 1.09877271e+00 6.84369872e-01 7.26127206e-01 8 8.40804539e-01 -2.22548369e-01 -9.17651938e-01 | 8.40804539e-01 -2.22548369e-01 -9.17651938e-01 9 -7.61221286e-01 3.14934138e-01 -8.04043168e-01 | -7.61221286e-01 3.14934138e-01 -8.04043168e-01 10 -1.17835596e+00 -7.76755641e-01 9.95567900e-01 | -1.17835596e+00 -7.76755641e-01 9.95567900e-01 11 1.09877271e+00 6.84369872e-01 7.26127206e-01 | 1.09877271e+00 6.84369872e-01 7.26127206e-01 12 8.40804539e-01 -2.22548369e-01 -9.17651938e-01 | 8.40804539e-01 -2.22548369e-01 -9.17651938e-01 13 -7.61221286e-01 3.14934138e-01 -8.04043168e-01 | -7.61221286e-01 3.14934138e-01 -8.04043168e-01 14 -1.17835596e+00 -7.76755641e-01 9.95567900e-01 | -1.17835596e+00 -7.76755641e-01 9.95567900e-01 15 1.09877271e+00 6.84369872e-01 7.26127206e-01 | 1.09877271e+00 6.84369872e-01 7.26127206e-01 16 8.40804539e-01 -2.22548369e-01 -9.17651938e-01 | 8.40804539e-01 -2.22548369e-01 -9.17651938e-01 17 -7.61221286e-01 3.14934138e-01 -8.04043168e-01 | -7.61221286e-01 3.14934138e-01 -8.04043168e-01 18 -1.17835596e+00 -7.76755641e-01 9.95567900e-01 | -1.17835596e+00 -7.76755641e-01 9.95567900e-01 19 1.09877271e+00 6.84369872e-01 7.26127206e-01 | 1.09877271e+00 6.84369872e-01 7.26127206e-01 20 8.40804539e-01 -2.22548369e-01 -9.17651938e-01 | 8.40804539e-01 -2.22548369e-01 -9.17651938e-01 21 -7.61221286e-01 3.14934138e-01 -8.04043168e-01 | -7.61221286e-01 3.14934138e-01 -8.04043168e-01 22 -1.17835596e+00 -7.76755641e-01 9.95567900e-01 | -1.17835596e+00 -7.76755641e-01 9.95567900e-01 23 1.09877271e+00 6.84369872e-01 7.26127206e-01 | 1.09877271e+00 6.84369872e-01 7.26127206e-01 24 8.40804539e-01 -2.22548369e-01 -9.17651938e-01 | 8.40804539e-01 -2.22548369e-01 -9.17651938e-01 25 -7.61221286e-01 3.14934138e-01 -8.04043168e-01 | -7.61221286e-01 3.14934138e-01 -8.04043168e-01 26 -1.17835596e+00 -7.76755641e-01 9.95567900e-01 | -1.17835596e+00 -7.76755641e-01 9.95567900e-01 27 1.09877271e+00 6.84369872e-01 7.26127206e-01 | 1.09877271e+00 6.84369872e-01 7.26127206e-01 28 8.40804539e-01 -2.22548369e-01 -9.17651938e-01 | 8.40804539e-01 -2.22548369e-01 -9.17651938e-01 29 -7.61221286e-01 3.14934138e-01 -8.04043168e-01 | -7.61221286e-01 3.14934138e-01 -8.04043168e-01 30 -1.17835596e+00 -7.76755641e-01 9.95567900e-01 | -1.17835596e+00 -7.76755641e-01 9.95567900e-01 31 1.09877271e+00 6.84369872e-01 7.26127206e-01 | 1.09877271e+00 6.84369872e-01 7.26127206e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -3.409672340702688 2^p V(r_1,...,r_N) = -3.4096723407026874 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.26890160e-02 3.09585228e-01 3.74193323e-01 | 6.26890160e-02 3.09585228e-01 3.74193323e-01 1 -1.19337555e-01 -3.68038454e-01 4.76256125e-01 | -1.19337555e-01 -3.68038454e-01 4.76256125e-01 2 -2.16231174e-01 3.09047487e-01 -4.43643695e-01 | -2.16231174e-01 3.09047487e-01 -4.43643695e-01 3 2.72879713e-01 -2.50594262e-01 -4.06805753e-01 | 2.72879713e-01 -2.50594262e-01 -4.06805753e-01 4 6.26890160e-02 3.09585228e-01 3.74193323e-01 | 6.26890160e-02 3.09585228e-01 3.74193323e-01 5 -1.19337555e-01 -3.68038454e-01 4.76256125e-01 | -1.19337555e-01 -3.68038454e-01 4.76256125e-01 6 -2.16231174e-01 3.09047487e-01 -4.43643695e-01 | -2.16231174e-01 3.09047487e-01 -4.43643695e-01 7 2.72879713e-01 -2.50594262e-01 -4.06805753e-01 | 2.72879713e-01 -2.50594262e-01 -4.06805753e-01 8 6.26890160e-02 3.09585228e-01 3.74193323e-01 | 6.26890160e-02 3.09585228e-01 3.74193323e-01 9 -1.19337555e-01 -3.68038454e-01 4.76256125e-01 | -1.19337555e-01 -3.68038454e-01 4.76256125e-01 10 -2.16231174e-01 3.09047487e-01 -4.43643695e-01 | -2.16231174e-01 3.09047487e-01 -4.43643695e-01 11 2.72879713e-01 -2.50594262e-01 -4.06805753e-01 | 2.72879713e-01 -2.50594262e-01 -4.06805753e-01 12 6.26890160e-02 3.09585228e-01 3.74193323e-01 | 6.26890160e-02 3.09585228e-01 3.74193323e-01 13 -1.19337555e-01 -3.68038454e-01 4.76256125e-01 | -1.19337555e-01 -3.68038454e-01 4.76256125e-01 14 -2.16231174e-01 3.09047487e-01 -4.43643695e-01 | -2.16231174e-01 3.09047487e-01 -4.43643695e-01 15 2.72879713e-01 -2.50594262e-01 -4.06805753e-01 | 2.72879713e-01 -2.50594262e-01 -4.06805753e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -4.138946777477714 2^p V(r_1,...,r_N) = -4.138946777477713 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.02368754e-01 5.95258733e-01 -2.13937440e-01 | 5.02368754e-01 5.95258733e-01 -2.13937440e-01 1 -3.13225850e-01 -6.82549709e-01 -2.96310055e-01 | -3.13225850e-01 -6.82549709e-01 -2.96310055e-01 2 -2.99933646e-01 5.96170058e-01 2.91565971e-01 | -2.99933646e-01 5.96170058e-01 2.91565971e-01 3 1.10790741e-01 -5.08879082e-01 2.18681524e-01 | 1.10790741e-01 -5.08879082e-01 2.18681524e-01 4 5.02368754e-01 5.95258733e-01 -2.13937440e-01 | 5.02368754e-01 5.95258733e-01 -2.13937440e-01 5 -3.13225850e-01 -6.82549709e-01 -2.96310055e-01 | -3.13225850e-01 -6.82549709e-01 -2.96310055e-01 6 -2.99933646e-01 5.96170058e-01 2.91565971e-01 | -2.99933646e-01 5.96170058e-01 2.91565971e-01 7 1.10790741e-01 -5.08879082e-01 2.18681524e-01 | 1.10790741e-01 -5.08879082e-01 2.18681524e-01 8 5.02368754e-01 5.95258733e-01 -2.13937440e-01 | 5.02368754e-01 5.95258733e-01 -2.13937440e-01 9 -3.13225850e-01 -6.82549709e-01 -2.96310055e-01 | -3.13225850e-01 -6.82549709e-01 -2.96310055e-01 10 -2.99933646e-01 5.96170058e-01 2.91565971e-01 | -2.99933646e-01 5.96170058e-01 2.91565971e-01 11 1.10790741e-01 -5.08879082e-01 2.18681524e-01 | 1.10790741e-01 -5.08879082e-01 2.18681524e-01 12 5.02368754e-01 5.95258733e-01 -2.13937440e-01 | 5.02368754e-01 5.95258733e-01 -2.13937440e-01 13 -3.13225850e-01 -6.82549709e-01 -2.96310055e-01 | -3.13225850e-01 -6.82549709e-01 -2.96310055e-01 14 -2.99933646e-01 5.96170058e-01 2.91565971e-01 | -2.99933646e-01 5.96170058e-01 2.91565971e-01 15 1.10790741e-01 -5.08879082e-01 2.18681524e-01 | 1.10790741e-01 -5.08879082e-01 2.18681524e-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)) = -1.4756768172333166 2^p V(r_1,...,r_N) = -1.4756768172333166 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.41874804e-01 4.92268691e-01 4.89686868e-01 | 1.41874804e-01 4.92268691e-01 4.89686868e-01 1 -1.35115764e-01 -4.47614354e-01 2.40207651e-01 | -1.35115764e-01 -4.47614354e-01 2.40207651e-01 2 3.31040368e-01 6.76726238e-01 -4.34543456e-01 | 3.31040368e-01 6.76726238e-01 -4.34543456e-01 3 -3.37799407e-01 -7.21380575e-01 -2.95351063e-01 | -3.37799407e-01 -7.21380575e-01 -2.95351063e-01 4 1.41874804e-01 4.92268691e-01 4.89686868e-01 | 1.41874804e-01 4.92268691e-01 4.89686868e-01 5 -1.35115764e-01 -4.47614354e-01 2.40207651e-01 | -1.35115764e-01 -4.47614354e-01 2.40207651e-01 6 3.31040368e-01 6.76726238e-01 -4.34543456e-01 | 3.31040368e-01 6.76726238e-01 -4.34543456e-01 7 -3.37799407e-01 -7.21380575e-01 -2.95351063e-01 | -3.37799407e-01 -7.21380575e-01 -2.95351063e-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)) = -3.8035739101129495 2^p V(r_1,...,r_N) = -3.80357391011295 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.66229442e-01 -3.62581636e-01 1.72124091e-01 | 5.66229442e-01 -3.62581636e-01 1.72124091e-01 1 -6.70560693e-01 4.88840462e-01 2.21923684e-01 | -6.70560693e-01 4.88840462e-01 2.21923684e-01 2 -4.26405804e-01 -3.23651226e-01 -7.16509095e-02 | -4.26405804e-01 -3.23651226e-01 -7.16509095e-02 3 5.30737055e-01 1.97392400e-01 -3.22396866e-01 | 5.30737055e-01 1.97392400e-01 -3.22396866e-01 4 5.66229442e-01 -3.62581636e-01 1.72124091e-01 | 5.66229442e-01 -3.62581636e-01 1.72124091e-01 5 -6.70560693e-01 4.88840462e-01 2.21923684e-01 | -6.70560693e-01 4.88840462e-01 2.21923684e-01 6 -4.26405804e-01 -3.23651226e-01 -7.16509095e-02 | -4.26405804e-01 -3.23651226e-01 -7.16509095e-02 7 5.30737055e-01 1.97392400e-01 -3.22396866e-01 | 5.30737055e-01 1.97392400e-01 -3.22396866e-01 8 5.66229442e-01 -3.62581636e-01 1.72124091e-01 | 5.66229442e-01 -3.62581636e-01 1.72124091e-01 9 -6.70560693e-01 4.88840462e-01 2.21923684e-01 | -6.70560693e-01 4.88840462e-01 2.21923684e-01 10 -4.26405804e-01 -3.23651226e-01 -7.16509095e-02 | -4.26405804e-01 -3.23651226e-01 -7.16509095e-02 11 5.30737055e-01 1.97392400e-01 -3.22396866e-01 | 5.30737055e-01 1.97392400e-01 -3.22396866e-01 12 5.66229442e-01 -3.62581636e-01 1.72124091e-01 | 5.66229442e-01 -3.62581636e-01 1.72124091e-01 13 -6.70560693e-01 4.88840462e-01 2.21923684e-01 | -6.70560693e-01 4.88840462e-01 2.21923684e-01 14 -4.26405804e-01 -3.23651226e-01 -7.16509095e-02 | -4.26405804e-01 -3.23651226e-01 -7.16509095e-02 15 5.30737055e-01 1.97392400e-01 -3.22396866e-01 | 5.30737055e-01 1.97392400e-01 -3.22396866e-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)) = -1.3837622599946964 2^p V(r_1,...,r_N) = -1.3837622599946966 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.41817765e-01 2.49014272e-01 4.79815233e-01 | 3.41817765e-01 2.49014272e-01 4.79815233e-01 1 -5.63261752e-01 -1.02831338e-01 4.83717661e-01 | -5.63261752e-01 -1.02831338e-01 4.83717661e-01 2 -2.99244221e-01 8.45621715e-02 -3.32370066e-01 | -2.99244221e-01 8.45621715e-02 -3.32370066e-01 3 5.20688208e-01 -2.30745105e-01 -6.31162828e-01 | 5.20688208e-01 -2.30745105e-01 -6.31162828e-01 4 3.41817765e-01 2.49014272e-01 4.79815233e-01 | 3.41817765e-01 2.49014272e-01 4.79815233e-01 5 -5.63261752e-01 -1.02831338e-01 4.83717661e-01 | -5.63261752e-01 -1.02831338e-01 4.83717661e-01 6 -2.99244221e-01 8.45621715e-02 -3.32370066e-01 | -2.99244221e-01 8.45621715e-02 -3.32370066e-01 7 5.20688208e-01 -2.30745105e-01 -6.31162828e-01 | 5.20688208e-01 -2.30745105e-01 -6.31162828e-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)) = -1.282041956275175 2^p V(r_1,...,r_N) = -1.282041956275175 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.08659799e-01 3.49983437e-01 -7.15739123e-02 | 4.08659799e-01 3.49983437e-01 -7.15739123e-02 1 -5.13119620e-01 -3.54308164e-01 2.50817046e-01 | -5.13119620e-01 -3.54308164e-01 2.50817046e-01 2 -3.94813072e-01 3.61691816e-01 2.50776269e-02 | -3.94813072e-01 3.61691816e-01 2.50776269e-02 3 4.99272892e-01 -3.57367089e-01 -2.04320760e-01 | 4.99272892e-01 -3.57367089e-01 -2.04320760e-01 4 4.08659799e-01 3.49983437e-01 -7.15739123e-02 | 4.08659799e-01 3.49983437e-01 -7.15739123e-02 5 -5.13119620e-01 -3.54308164e-01 2.50817046e-01 | -5.13119620e-01 -3.54308164e-01 2.50817046e-01 6 -3.94813072e-01 3.61691816e-01 2.50776269e-02 | -3.94813072e-01 3.61691816e-01 2.50776269e-02 7 4.99272892e-01 -3.57367089e-01 -2.04320760e-01 | 4.99272892e-01 -3.57367089e-01 -2.04320760e-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)) = -10.955013608787812 2^p V(r_1,...,r_N) = -10.955013608787834 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.01741923e-01 2.91634344e-01 4.98132872e-02 | -1.01741923e-01 2.91634344e-01 4.98132872e-02 1 2.48829596e-01 -4.89379583e-01 -3.13097786e-01 | 2.48829596e-01 -4.89379583e-01 -3.13097786e-01 2 4.27308732e-01 7.65704060e-01 1.62355002e-01 | 4.27308732e-01 7.65704060e-01 1.62355002e-01 3 -5.74396405e-01 -5.67958821e-01 1.00929497e-01 | -5.74396405e-01 -5.67958821e-01 1.00929497e-01 4 -1.01741923e-01 2.91634344e-01 4.98132872e-02 | -1.01741923e-01 2.91634344e-01 4.98132872e-02 5 2.48829596e-01 -4.89379583e-01 -3.13097786e-01 | 2.48829596e-01 -4.89379583e-01 -3.13097786e-01 6 4.27308732e-01 7.65704060e-01 1.62355002e-01 | 4.27308732e-01 7.65704060e-01 1.62355002e-01 7 -5.74396405e-01 -5.67958821e-01 1.00929497e-01 | -5.74396405e-01 -5.67958821e-01 1.00929497e-01 8 -1.01741923e-01 2.91634344e-01 4.98132872e-02 | -1.01741923e-01 2.91634344e-01 4.98132872e-02 9 2.48829596e-01 -4.89379583e-01 -3.13097786e-01 | 2.48829596e-01 -4.89379583e-01 -3.13097786e-01 10 4.27308732e-01 7.65704060e-01 1.62355002e-01 | 4.27308732e-01 7.65704060e-01 1.62355002e-01 11 -5.74396405e-01 -5.67958821e-01 1.00929497e-01 | -5.74396405e-01 -5.67958821e-01 1.00929497e-01 12 -1.01741923e-01 2.91634344e-01 4.98132872e-02 | -1.01741923e-01 2.91634344e-01 4.98132872e-02 13 2.48829596e-01 -4.89379583e-01 -3.13097786e-01 | 2.48829596e-01 -4.89379583e-01 -3.13097786e-01 14 4.27308732e-01 7.65704060e-01 1.62355002e-01 | 4.27308732e-01 7.65704060e-01 1.62355002e-01 15 -5.74396405e-01 -5.67958821e-01 1.00929497e-01 | -5.74396405e-01 -5.67958821e-01 1.00929497e-01 16 -1.01741923e-01 2.91634344e-01 4.98132872e-02 | -1.01741923e-01 2.91634344e-01 4.98132872e-02 17 2.48829596e-01 -4.89379583e-01 -3.13097786e-01 | 2.48829596e-01 -4.89379583e-01 -3.13097786e-01 18 4.27308732e-01 7.65704060e-01 1.62355002e-01 | 4.27308732e-01 7.65704060e-01 1.62355002e-01 19 -5.74396405e-01 -5.67958821e-01 1.00929497e-01 | -5.74396405e-01 -5.67958821e-01 1.00929497e-01 20 -1.01741923e-01 2.91634344e-01 4.98132872e-02 | -1.01741923e-01 2.91634344e-01 4.98132872e-02 21 2.48829596e-01 -4.89379583e-01 -3.13097786e-01 | 2.48829596e-01 -4.89379583e-01 -3.13097786e-01 22 4.27308732e-01 7.65704060e-01 1.62355002e-01 | 4.27308732e-01 7.65704060e-01 1.62355002e-01 23 -5.74396405e-01 -5.67958821e-01 1.00929497e-01 | -5.74396405e-01 -5.67958821e-01 1.00929497e-01 24 -1.01741923e-01 2.91634344e-01 4.98132872e-02 | -1.01741923e-01 2.91634344e-01 4.98132872e-02 25 2.48829596e-01 -4.89379583e-01 -3.13097786e-01 | 2.48829596e-01 -4.89379583e-01 -3.13097786e-01 26 4.27308732e-01 7.65704060e-01 1.62355002e-01 | 4.27308732e-01 7.65704060e-01 1.62355002e-01 27 -5.74396405e-01 -5.67958821e-01 1.00929497e-01 | -5.74396405e-01 -5.67958821e-01 1.00929497e-01 28 -1.01741923e-01 2.91634344e-01 4.98132872e-02 | -1.01741923e-01 2.91634344e-01 4.98132872e-02 29 2.48829596e-01 -4.89379583e-01 -3.13097786e-01 | 2.48829596e-01 -4.89379583e-01 -3.13097786e-01 30 4.27308732e-01 7.65704060e-01 1.62355002e-01 | 4.27308732e-01 7.65704060e-01 1.62355002e-01 31 -5.74396405e-01 -5.67958821e-01 1.00929497e-01 | -5.74396405e-01 -5.67958821e-01 1.00929497e-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)) = -4.874225069368082 2^p V(r_1,...,r_N) = -4.874225069368083 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.25944419e-01 1.34814675e-01 7.61164697e-01 | -7.25944419e-01 1.34814675e-01 7.61164697e-01 1 3.93457425e-01 -2.51443095e-01 7.78474993e-01 | 3.93457425e-01 -2.51443095e-01 7.78474993e-01 2 8.11855298e-01 4.59986088e-01 -8.93470826e-01 | 8.11855298e-01 4.59986088e-01 -8.93470826e-01 3 -4.79368304e-01 -3.43357668e-01 -6.46168863e-01 | -4.79368304e-01 -3.43357668e-01 -6.46168863e-01 4 -7.25944419e-01 1.34814675e-01 7.61164697e-01 | -7.25944419e-01 1.34814675e-01 7.61164697e-01 5 3.93457425e-01 -2.51443095e-01 7.78474993e-01 | 3.93457425e-01 -2.51443095e-01 7.78474993e-01 6 8.11855298e-01 4.59986088e-01 -8.93470826e-01 | 8.11855298e-01 4.59986088e-01 -8.93470826e-01 7 -4.79368304e-01 -3.43357668e-01 -6.46168863e-01 | -4.79368304e-01 -3.43357668e-01 -6.46168863e-01 8 -7.25944419e-01 1.34814675e-01 7.61164697e-01 | -7.25944419e-01 1.34814675e-01 7.61164697e-01 9 3.93457425e-01 -2.51443095e-01 7.78474993e-01 | 3.93457425e-01 -2.51443095e-01 7.78474993e-01 10 8.11855298e-01 4.59986088e-01 -8.93470826e-01 | 8.11855298e-01 4.59986088e-01 -8.93470826e-01 11 -4.79368304e-01 -3.43357668e-01 -6.46168863e-01 | -4.79368304e-01 -3.43357668e-01 -6.46168863e-01 12 -7.25944419e-01 1.34814675e-01 7.61164697e-01 | -7.25944419e-01 1.34814675e-01 7.61164697e-01 13 3.93457425e-01 -2.51443095e-01 7.78474993e-01 | 3.93457425e-01 -2.51443095e-01 7.78474993e-01 14 8.11855298e-01 4.59986088e-01 -8.93470826e-01 | 8.11855298e-01 4.59986088e-01 -8.93470826e-01 15 -4.79368304e-01 -3.43357668e-01 -6.46168863e-01 | -4.79368304e-01 -3.43357668e-01 -6.46168863e-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)) = -2.821278302327222 2^p V(r_1,...,r_N) = -2.8212783023272228 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.68343281e-02 2.85361010e-01 2.39536766e-02 | 5.68343281e-02 2.85361010e-01 2.39536766e-02 1 1.66594853e-01 -3.07469115e-01 -1.01169754e-01 | 1.66594853e-01 -3.07469115e-01 -1.01169754e-01 2 5.20156270e-02 3.66280894e-01 -5.24825353e-02 | 5.20156270e-02 3.66280894e-01 -5.24825353e-02 3 -2.75444808e-01 -3.44172788e-01 1.29698613e-01 | -2.75444808e-01 -3.44172788e-01 1.29698613e-01 4 5.68343281e-02 2.85361010e-01 2.39536766e-02 | 5.68343281e-02 2.85361010e-01 2.39536766e-02 5 1.66594853e-01 -3.07469115e-01 -1.01169754e-01 | 1.66594853e-01 -3.07469115e-01 -1.01169754e-01 6 5.20156270e-02 3.66280894e-01 -5.24825353e-02 | 5.20156270e-02 3.66280894e-01 -5.24825353e-02 7 -2.75444808e-01 -3.44172788e-01 1.29698613e-01 | -2.75444808e-01 -3.44172788e-01 1.29698613e-01 8 5.68343281e-02 2.85361010e-01 2.39536766e-02 | 5.68343281e-02 2.85361010e-01 2.39536766e-02 9 1.66594853e-01 -3.07469115e-01 -1.01169754e-01 | 1.66594853e-01 -3.07469115e-01 -1.01169754e-01 10 5.20156270e-02 3.66280894e-01 -5.24825353e-02 | 5.20156270e-02 3.66280894e-01 -5.24825353e-02 11 -2.75444808e-01 -3.44172788e-01 1.29698613e-01 | -2.75444808e-01 -3.44172788e-01 1.29698613e-01 12 5.68343281e-02 2.85361010e-01 2.39536766e-02 | 5.68343281e-02 2.85361010e-01 2.39536766e-02 13 1.66594853e-01 -3.07469115e-01 -1.01169754e-01 | 1.66594853e-01 -3.07469115e-01 -1.01169754e-01 14 5.20156270e-02 3.66280894e-01 -5.24825353e-02 | 5.20156270e-02 3.66280894e-01 -5.24825353e-02 15 -2.75444808e-01 -3.44172788e-01 1.29698613e-01 | -2.75444808e-01 -3.44172788e-01 1.29698613e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -1.467780793574167 2^p V(r_1,...,r_N) = -1.4677807935741674 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.99977235e-01 6.09730918e-01 4.93189252e-01 | 1.99977235e-01 6.09730918e-01 4.93189252e-01 1 -3.46049797e-01 -3.32890915e-01 4.81952679e-01 | -3.46049797e-01 -3.32890915e-01 4.81952679e-01 2 -2.53615239e-01 3.77934924e-01 -4.11709694e-01 | -2.53615239e-01 3.77934924e-01 -4.11709694e-01 3 3.99687801e-01 -6.54774926e-01 -5.63432237e-01 | 3.99687801e-01 -6.54774926e-01 -5.63432237e-01 4 1.99977235e-01 6.09730918e-01 4.93189252e-01 | 1.99977235e-01 6.09730918e-01 4.93189252e-01 5 -3.46049797e-01 -3.32890915e-01 4.81952679e-01 | -3.46049797e-01 -3.32890915e-01 4.81952679e-01 6 -2.53615239e-01 3.77934924e-01 -4.11709694e-01 | -2.53615239e-01 3.77934924e-01 -4.11709694e-01 7 3.99687801e-01 -6.54774926e-01 -5.63432237e-01 | 3.99687801e-01 -6.54774926e-01 -5.63432237e-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)) = -5.559590945793409 2^p V(r_1,...,r_N) = -5.559590945793404 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.12951166e+00 -1.46118288e-01 7.85395780e-01 | 1.12951166e+00 -1.46118288e-01 7.85395780e-01 1 -7.04122491e-01 7.59620565e-01 7.26013096e-01 | -7.04122491e-01 7.59620565e-01 7.26013096e-01 2 -1.02608466e+00 -4.21408516e-01 -1.14940757e+00 | -1.02608466e+00 -4.21408516e-01 -1.14940757e+00 3 6.00695497e-01 -1.92093761e-01 -3.62001307e-01 | 6.00695497e-01 -1.92093761e-01 -3.62001307e-01 4 1.12951166e+00 -1.46118288e-01 7.85395780e-01 | 1.12951166e+00 -1.46118288e-01 7.85395780e-01 5 -7.04122491e-01 7.59620565e-01 7.26013096e-01 | -7.04122491e-01 7.59620565e-01 7.26013096e-01 6 -1.02608466e+00 -4.21408516e-01 -1.14940757e+00 | -1.02608466e+00 -4.21408516e-01 -1.14940757e+00 7 6.00695497e-01 -1.92093761e-01 -3.62001307e-01 | 6.00695497e-01 -1.92093761e-01 -3.62001307e-01 8 1.12951166e+00 -1.46118288e-01 7.85395780e-01 | 1.12951166e+00 -1.46118288e-01 7.85395780e-01 9 -7.04122491e-01 7.59620565e-01 7.26013096e-01 | -7.04122491e-01 7.59620565e-01 7.26013096e-01 10 -1.02608466e+00 -4.21408516e-01 -1.14940757e+00 | -1.02608466e+00 -4.21408516e-01 -1.14940757e+00 11 6.00695497e-01 -1.92093761e-01 -3.62001307e-01 | 6.00695497e-01 -1.92093761e-01 -3.62001307e-01 12 1.12951166e+00 -1.46118288e-01 7.85395780e-01 | 1.12951166e+00 -1.46118288e-01 7.85395780e-01 13 -7.04122491e-01 7.59620565e-01 7.26013096e-01 | -7.04122491e-01 7.59620565e-01 7.26013096e-01 14 -1.02608466e+00 -4.21408516e-01 -1.14940757e+00 | -1.02608466e+00 -4.21408516e-01 -1.14940757e+00 15 6.00695497e-01 -1.92093761e-01 -3.62001307e-01 | 6.00695497e-01 -1.92093761e-01 -3.62001307e-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)) = -1.3848365644583043 2^p V(r_1,...,r_N) = -1.384836564458305 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.41578022e-01 -1.92520609e-01 6.68717771e-01 | 3.41578022e-01 -1.92520609e-01 6.68717771e-01 1 -3.45004714e-01 9.89871027e-03 2.47294204e-01 | -3.45004714e-01 9.89871027e-03 2.47294204e-01 2 -4.60651158e-01 -1.10098809e-01 -4.93147354e-01 | -4.60651158e-01 -1.10098809e-01 -4.93147354e-01 3 4.64077850e-01 2.92720708e-01 -4.22864620e-01 | 4.64077850e-01 2.92720708e-01 -4.22864620e-01 4 3.41578022e-01 -1.92520609e-01 6.68717771e-01 | 3.41578022e-01 -1.92520609e-01 6.68717771e-01 5 -3.45004714e-01 9.89871027e-03 2.47294204e-01 | -3.45004714e-01 9.89871027e-03 2.47294204e-01 6 -4.60651158e-01 -1.10098809e-01 -4.93147354e-01 | -4.60651158e-01 -1.10098809e-01 -4.93147354e-01 7 4.64077850e-01 2.92720708e-01 -4.22864620e-01 | 4.64077850e-01 2.92720708e-01 -4.22864620e-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)) = -1.57630733949236 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 = 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)) = -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 = 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)) = -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 = 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)) = -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 = 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)) = -1.7132063159989672 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 = 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)) = -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 = 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)) = -1.7111867966066243 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 = 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)) = -1.459892116904717 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 = 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)) = -10.422136861954396 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 = 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)) = -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 = 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)) = -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 = 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)) = -1.219243899970812 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 = 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)) = -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 = 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)) = -1.0467821664622252 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 = 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)) = -1.6716423362072441 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 = 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)) = -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 = 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)) = -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 = 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)) = -3.86341112172879 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 = 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)) = -1.815758859355541 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 = 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)) = -4.297835931711607 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 = 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)) = -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 = 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)) = -1.409051118969479 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 = 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)) = -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 = 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)) = -3.4933254828930376 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 = 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)) = -4.098143220541658 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 = 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)) = -1.2415920189601066 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 = 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)) = -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 = 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)) = -1.1104916789216956 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 = 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)) = -1.0173723529457215 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 = 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)) = -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 = 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)) = -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 = 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)) = -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 = 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)) = -1.7500559923760293 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 = 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)) = -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 = 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)) = -1.1961444369257133 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 = 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)) = -1.4601284700551707 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 = 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)) = -10.344518329223558 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 = 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)) = -4.416508185809167 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 = 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)) = -4.371703567177818 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 = 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)) = -1.406633558363336 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 = 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)) = -5.3225031416577755 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 = 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)) = -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 = 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)) = -1.7086117530767793 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 = 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)) = -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 = 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)) = -4.4058572578324355 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 = 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)) = -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 = 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)) = -1.3463890311658837 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 = 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)) = -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 = 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)) = -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 = 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)) = -1.1880447967051775 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 = 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)) = -10.40380829964482 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 = 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)) = -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 = 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)) = -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 = 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)) = -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 = 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)) = -3.938796423585382 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 = 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)) = -1.4580418724585809 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 = 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)) = -1.006208014828967 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 = 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)) = -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 = 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)) = -4.5279931737408265 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 = 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)) = -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 = 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)) = -1.7102301797930226 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 = 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)) = -3.869065912476751 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 = 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)) = -1.4490966038511093 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 = 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)) = -1.318773327397346 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 = 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)) = -10.393689658956948 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 = 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)) = -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 = 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)) = -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 = 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)) = -1.3480254765953459 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 = 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)) = -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 = 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)) = -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 = 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)) = -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 = 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)) = -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 = 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)) = -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 = 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)) = -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 = 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)) = -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 = 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)) = -3.037812099673285 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 = 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)) = -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 = 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)) = -1.2660495999621686 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 = 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)) = -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 = 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)) = -4.021258705990197 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 = 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)) = -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 = 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)) = -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 = 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)) = -3.9841531839270434 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 = 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)) = -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 = 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)) = -1.256140462104494 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 ------------------------------------------------------------------------------------------------------------------------ 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)) = -10.178883266724734 2^p V(r_1,...,r_N) = -10.178883266724744 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.81333976e-01 7.45120486e-02 2.50907678e-01 | 2.81333976e-01 7.45120486e-02 2.50907678e-01 1 -6.53601677e-02 -1.74481755e-01 -1.17769220e-01 | -6.53601677e-02 -1.74481755e-01 -1.17769220e-01 2 -5.76758946e-01 2.06929204e-01 -1.19752591e-01 | -5.76758946e-01 2.06929204e-01 -1.19752591e-01 3 3.60785138e-01 -1.06959497e-01 -1.33858671e-02 | 3.60785138e-01 -1.06959497e-01 -1.33858671e-02 4 2.81333976e-01 7.45120486e-02 2.50907678e-01 | 2.81333976e-01 7.45120486e-02 2.50907678e-01 5 -6.53601677e-02 -1.74481755e-01 -1.17769220e-01 | -6.53601677e-02 -1.74481755e-01 -1.17769220e-01 6 -5.76758946e-01 2.06929204e-01 -1.19752591e-01 | -5.76758946e-01 2.06929204e-01 -1.19752591e-01 7 3.60785138e-01 -1.06959497e-01 -1.33858671e-02 | 3.60785138e-01 -1.06959497e-01 -1.33858671e-02 8 2.81333976e-01 7.45120486e-02 2.50907678e-01 | 2.81333976e-01 7.45120486e-02 2.50907678e-01 9 -6.53601677e-02 -1.74481755e-01 -1.17769220e-01 | -6.53601677e-02 -1.74481755e-01 -1.17769220e-01 10 -5.76758946e-01 2.06929204e-01 -1.19752591e-01 | -5.76758946e-01 2.06929204e-01 -1.19752591e-01 11 3.60785138e-01 -1.06959497e-01 -1.33858671e-02 | 3.60785138e-01 -1.06959497e-01 -1.33858671e-02 12 2.81333976e-01 7.45120486e-02 2.50907678e-01 | 2.81333976e-01 7.45120486e-02 2.50907678e-01 13 -6.53601677e-02 -1.74481755e-01 -1.17769220e-01 | -6.53601677e-02 -1.74481755e-01 -1.17769220e-01 14 -5.76758946e-01 2.06929204e-01 -1.19752591e-01 | -5.76758946e-01 2.06929204e-01 -1.19752591e-01 15 3.60785138e-01 -1.06959497e-01 -1.33858671e-02 | 3.60785138e-01 -1.06959497e-01 -1.33858671e-02 16 2.81333976e-01 7.45120486e-02 2.50907678e-01 | 2.81333976e-01 7.45120486e-02 2.50907678e-01 17 -6.53601677e-02 -1.74481755e-01 -1.17769220e-01 | -6.53601677e-02 -1.74481755e-01 -1.17769220e-01 18 -5.76758946e-01 2.06929204e-01 -1.19752591e-01 | -5.76758946e-01 2.06929204e-01 -1.19752591e-01 19 3.60785138e-01 -1.06959497e-01 -1.33858671e-02 | 3.60785138e-01 -1.06959497e-01 -1.33858671e-02 20 2.81333976e-01 7.45120486e-02 2.50907678e-01 | 2.81333976e-01 7.45120486e-02 2.50907678e-01 21 -6.53601677e-02 -1.74481755e-01 -1.17769220e-01 | -6.53601677e-02 -1.74481755e-01 -1.17769220e-01 22 -5.76758946e-01 2.06929204e-01 -1.19752591e-01 | -5.76758946e-01 2.06929204e-01 -1.19752591e-01 23 3.60785138e-01 -1.06959497e-01 -1.33858671e-02 | 3.60785138e-01 -1.06959497e-01 -1.33858671e-02 24 2.81333976e-01 7.45120486e-02 2.50907678e-01 | 2.81333976e-01 7.45120486e-02 2.50907678e-01 25 -6.53601677e-02 -1.74481755e-01 -1.17769220e-01 | -6.53601677e-02 -1.74481755e-01 -1.17769220e-01 26 -5.76758946e-01 2.06929204e-01 -1.19752591e-01 | -5.76758946e-01 2.06929204e-01 -1.19752591e-01 27 3.60785138e-01 -1.06959497e-01 -1.33858671e-02 | 3.60785138e-01 -1.06959497e-01 -1.33858671e-02 28 2.81333976e-01 7.45120486e-02 2.50907678e-01 | 2.81333976e-01 7.45120486e-02 2.50907678e-01 29 -6.53601677e-02 -1.74481755e-01 -1.17769220e-01 | -6.53601677e-02 -1.74481755e-01 -1.17769220e-01 30 -5.76758946e-01 2.06929204e-01 -1.19752591e-01 | -5.76758946e-01 2.06929204e-01 -1.19752591e-01 31 3.60785138e-01 -1.06959497e-01 -1.33858671e-02 | 3.60785138e-01 -1.06959497e-01 -1.33858671e-02 ------------------------------------------------------------------------------------------------------------------------ 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)) = -3.5647400550398207 2^p V(r_1,...,r_N) = -3.564740055039817 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.88827017e-01 -2.66377707e-01 5.39977912e-01 | 1.88827017e-01 -2.66377707e-01 5.39977912e-01 1 -2.91555450e-01 3.15813882e-02 5.23733959e-01 | -2.91555450e-01 3.15813882e-02 5.23733959e-01 2 -2.22716736e-01 1.16687393e-01 -4.34681336e-01 | -2.22716736e-01 1.16687393e-01 -4.34681336e-01 3 3.25445168e-01 1.18108926e-01 -6.29030535e-01 | 3.25445168e-01 1.18108926e-01 -6.29030535e-01 4 1.88827017e-01 -2.66377707e-01 5.39977912e-01 | 1.88827017e-01 -2.66377707e-01 5.39977912e-01 5 -2.91555450e-01 3.15813882e-02 5.23733959e-01 | -2.91555450e-01 3.15813882e-02 5.23733959e-01 6 -2.22716736e-01 1.16687393e-01 -4.34681336e-01 | -2.22716736e-01 1.16687393e-01 -4.34681336e-01 7 3.25445168e-01 1.18108926e-01 -6.29030535e-01 | 3.25445168e-01 1.18108926e-01 -6.29030535e-01 8 1.88827017e-01 -2.66377707e-01 5.39977912e-01 | 1.88827017e-01 -2.66377707e-01 5.39977912e-01 9 -2.91555450e-01 3.15813882e-02 5.23733959e-01 | -2.91555450e-01 3.15813882e-02 5.23733959e-01 10 -2.22716736e-01 1.16687393e-01 -4.34681336e-01 | -2.22716736e-01 1.16687393e-01 -4.34681336e-01 11 3.25445168e-01 1.18108926e-01 -6.29030535e-01 | 3.25445168e-01 1.18108926e-01 -6.29030535e-01 12 1.88827017e-01 -2.66377707e-01 5.39977912e-01 | 1.88827017e-01 -2.66377707e-01 5.39977912e-01 13 -2.91555450e-01 3.15813882e-02 5.23733959e-01 | -2.91555450e-01 3.15813882e-02 5.23733959e-01 14 -2.22716736e-01 1.16687393e-01 -4.34681336e-01 | -2.22716736e-01 1.16687393e-01 -4.34681336e-01 15 3.25445168e-01 1.18108926e-01 -6.29030535e-01 | 3.25445168e-01 1.18108926e-01 -6.29030535e-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)) = -5.440207624371371 2^p V(r_1,...,r_N) = -5.44020762437138 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.85582815e-01 1.22235276e+00 4.28401160e-01 | 4.85582815e-01 1.22235276e+00 4.28401160e-01 1 -8.48768133e-01 -1.01431444e+00 4.90754716e-01 | -8.48768133e-01 -1.01431444e+00 4.90754716e-01 2 5.86663051e-02 6.37635800e-01 -2.51029858e-01 | 5.86663051e-02 6.37635800e-01 -2.51029858e-01 3 3.04519013e-01 -8.45674121e-01 -6.68126018e-01 | 3.04519013e-01 -8.45674121e-01 -6.68126018e-01 4 4.85582815e-01 1.22235276e+00 4.28401160e-01 | 4.85582815e-01 1.22235276e+00 4.28401160e-01 5 -8.48768133e-01 -1.01431444e+00 4.90754716e-01 | -8.48768133e-01 -1.01431444e+00 4.90754716e-01 6 5.86663051e-02 6.37635800e-01 -2.51029858e-01 | 5.86663051e-02 6.37635800e-01 -2.51029858e-01 7 3.04519013e-01 -8.45674121e-01 -6.68126018e-01 | 3.04519013e-01 -8.45674121e-01 -6.68126018e-01 8 4.85582815e-01 1.22235276e+00 4.28401160e-01 | 4.85582815e-01 1.22235276e+00 4.28401160e-01 9 -8.48768133e-01 -1.01431444e+00 4.90754716e-01 | -8.48768133e-01 -1.01431444e+00 4.90754716e-01 10 5.86663051e-02 6.37635800e-01 -2.51029858e-01 | 5.86663051e-02 6.37635800e-01 -2.51029858e-01 11 3.04519013e-01 -8.45674121e-01 -6.68126018e-01 | 3.04519013e-01 -8.45674121e-01 -6.68126018e-01 12 4.85582815e-01 1.22235276e+00 4.28401160e-01 | 4.85582815e-01 1.22235276e+00 4.28401160e-01 13 -8.48768133e-01 -1.01431444e+00 4.90754716e-01 | -8.48768133e-01 -1.01431444e+00 4.90754716e-01 14 5.86663051e-02 6.37635800e-01 -2.51029858e-01 | 5.86663051e-02 6.37635800e-01 -2.51029858e-01 15 3.04519013e-01 -8.45674121e-01 -6.68126018e-01 | 3.04519013e-01 -8.45674121e-01 -6.68126018e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -1.3307423034909651 2^p V(r_1,...,r_N) = -1.3307423034909656 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.37899584e-01 3.24208063e-01 5.78629357e-01 | 3.37899584e-01 3.24208063e-01 5.78629357e-01 1 -8.77293190e-02 -3.40737887e-01 3.97706656e-01 | -8.77293190e-02 -3.40737887e-01 3.97706656e-01 2 -3.67596430e-01 3.64022577e-01 -5.82447433e-01 | -3.67596430e-01 3.64022577e-01 -5.82447433e-01 3 1.17426165e-01 -3.47492752e-01 -3.93888580e-01 | 1.17426165e-01 -3.47492752e-01 -3.93888580e-01 4 3.37899584e-01 3.24208063e-01 5.78629357e-01 | 3.37899584e-01 3.24208063e-01 5.78629357e-01 5 -8.77293190e-02 -3.40737887e-01 3.97706656e-01 | -8.77293190e-02 -3.40737887e-01 3.97706656e-01 6 -3.67596430e-01 3.64022577e-01 -5.82447433e-01 | -3.67596430e-01 3.64022577e-01 -5.82447433e-01 7 1.17426165e-01 -3.47492752e-01 -3.93888580e-01 | 1.17426165e-01 -3.47492752e-01 -3.93888580e-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)) = -5.748961435734228 2^p V(r_1,...,r_N) = -5.748961435734228 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.47837753e-01 -6.72308922e-01 -6.43327625e-02 | 8.47837753e-01 -6.72308922e-01 -6.43327625e-02 1 -8.27701771e-01 5.24104766e-01 2.59595891e-01 | -8.27701771e-01 5.24104766e-01 2.59595891e-01 2 -1.01580188e+00 -7.27754665e-01 -2.28894932e-01 | -1.01580188e+00 -7.27754665e-01 -2.28894932e-01 3 9.95665894e-01 8.75958821e-01 3.36318040e-02 | 9.95665894e-01 8.75958821e-01 3.36318040e-02 4 8.47837753e-01 -6.72308922e-01 -6.43327625e-02 | 8.47837753e-01 -6.72308922e-01 -6.43327625e-02 5 -8.27701771e-01 5.24104766e-01 2.59595891e-01 | -8.27701771e-01 5.24104766e-01 2.59595891e-01 6 -1.01580188e+00 -7.27754665e-01 -2.28894932e-01 | -1.01580188e+00 -7.27754665e-01 -2.28894932e-01 7 9.95665894e-01 8.75958821e-01 3.36318040e-02 | 9.95665894e-01 8.75958821e-01 3.36318040e-02 8 8.47837753e-01 -6.72308922e-01 -6.43327625e-02 | 8.47837753e-01 -6.72308922e-01 -6.43327625e-02 9 -8.27701771e-01 5.24104766e-01 2.59595891e-01 | -8.27701771e-01 5.24104766e-01 2.59595891e-01 10 -1.01580188e+00 -7.27754665e-01 -2.28894932e-01 | -1.01580188e+00 -7.27754665e-01 -2.28894932e-01 11 9.95665894e-01 8.75958821e-01 3.36318040e-02 | 9.95665894e-01 8.75958821e-01 3.36318040e-02 12 8.47837753e-01 -6.72308922e-01 -6.43327625e-02 | 8.47837753e-01 -6.72308922e-01 -6.43327625e-02 13 -8.27701771e-01 5.24104766e-01 2.59595891e-01 | -8.27701771e-01 5.24104766e-01 2.59595891e-01 14 -1.01580188e+00 -7.27754665e-01 -2.28894932e-01 | -1.01580188e+00 -7.27754665e-01 -2.28894932e-01 15 9.95665894e-01 8.75958821e-01 3.36318040e-02 | 9.95665894e-01 8.75958821e-01 3.36318040e-02 ------------------------------------------------------------------------------------------------------------------------ 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)) = -1.8360120961204318 2^p V(r_1,...,r_N) = -1.8360120961204311 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.21238597e-01 -3.63107011e-01 9.91945793e-01 | 8.21238597e-01 -3.63107011e-01 9.91945793e-01 1 -3.70765856e-01 1.07276406e-01 3.87736564e-01 | -3.70765856e-01 1.07276406e-01 3.87736564e-01 2 -8.34833735e-01 -2.58522196e-01 -6.15135863e-01 | -8.34833735e-01 -2.58522196e-01 -6.15135863e-01 3 3.84360994e-01 5.14352801e-01 -7.64546493e-01 | 3.84360994e-01 5.14352801e-01 -7.64546493e-01 4 8.21238597e-01 -3.63107011e-01 9.91945793e-01 | 8.21238597e-01 -3.63107011e-01 9.91945793e-01 5 -3.70765856e-01 1.07276406e-01 3.87736564e-01 | -3.70765856e-01 1.07276406e-01 3.87736564e-01 6 -8.34833735e-01 -2.58522196e-01 -6.15135863e-01 | -8.34833735e-01 -2.58522196e-01 -6.15135863e-01 7 3.84360994e-01 5.14352801e-01 -7.64546493e-01 | 3.84360994e-01 5.14352801e-01 -7.64546493e-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)) = -1.3965362682877676 2^p V(r_1,...,r_N) = -1.3965362682877673 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 5.13600441e-01 2.91593525e-01 -2.11302663e-01 | 5.13600441e-01 2.91593525e-01 -2.11302663e-01 1 -4.79942965e-01 -4.24450879e-01 -2.59781313e-01 | -4.79942965e-01 -4.24450879e-01 -2.59781313e-01 2 -3.67055537e-01 5.89075990e-01 3.59296801e-01 | -3.67055537e-01 5.89075990e-01 3.59296801e-01 3 3.33398061e-01 -4.56218636e-01 1.11787174e-01 | 3.33398061e-01 -4.56218636e-01 1.11787174e-01 4 5.13600441e-01 2.91593525e-01 -2.11302663e-01 | 5.13600441e-01 2.91593525e-01 -2.11302663e-01 5 -4.79942965e-01 -4.24450879e-01 -2.59781313e-01 | -4.79942965e-01 -4.24450879e-01 -2.59781313e-01 6 -3.67055537e-01 5.89075990e-01 3.59296801e-01 | -3.67055537e-01 5.89075990e-01 3.59296801e-01 7 3.33398061e-01 -4.56218636e-01 1.11787174e-01 | 3.33398061e-01 -4.56218636e-01 1.11787174e-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)) = -11.436753330963747 2^p V(r_1,...,r_N) = -11.436753330963734 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.83670458e-01 3.64225171e-01 6.70149188e-01 | 6.83670458e-01 3.64225171e-01 6.70149188e-01 1 -3.59311918e-01 -2.31591140e-01 -1.51711118e-01 | -3.59311918e-01 -2.31591140e-01 -1.51711118e-01 2 -8.00670413e-01 3.66991203e-01 -4.04787463e-01 | -8.00670413e-01 3.66991203e-01 -4.04787463e-01 3 4.76311872e-01 -4.99625234e-01 -1.13650607e-01 | 4.76311872e-01 -4.99625234e-01 -1.13650607e-01 4 6.83670458e-01 3.64225171e-01 6.70149188e-01 | 6.83670458e-01 3.64225171e-01 6.70149188e-01 5 -3.59311918e-01 -2.31591140e-01 -1.51711118e-01 | -3.59311918e-01 -2.31591140e-01 -1.51711118e-01 6 -8.00670413e-01 3.66991203e-01 -4.04787463e-01 | -8.00670413e-01 3.66991203e-01 -4.04787463e-01 7 4.76311872e-01 -4.99625234e-01 -1.13650607e-01 | 4.76311872e-01 -4.99625234e-01 -1.13650607e-01 8 6.83670458e-01 3.64225171e-01 6.70149188e-01 | 6.83670458e-01 3.64225171e-01 6.70149188e-01 9 -3.59311918e-01 -2.31591140e-01 -1.51711118e-01 | -3.59311918e-01 -2.31591140e-01 -1.51711118e-01 10 -8.00670413e-01 3.66991203e-01 -4.04787463e-01 | -8.00670413e-01 3.66991203e-01 -4.04787463e-01 11 4.76311872e-01 -4.99625234e-01 -1.13650607e-01 | 4.76311872e-01 -4.99625234e-01 -1.13650607e-01 12 6.83670458e-01 3.64225171e-01 6.70149188e-01 | 6.83670458e-01 3.64225171e-01 6.70149188e-01 13 -3.59311918e-01 -2.31591140e-01 -1.51711118e-01 | -3.59311918e-01 -2.31591140e-01 -1.51711118e-01 14 -8.00670413e-01 3.66991203e-01 -4.04787463e-01 | -8.00670413e-01 3.66991203e-01 -4.04787463e-01 15 4.76311872e-01 -4.99625234e-01 -1.13650607e-01 | 4.76311872e-01 -4.99625234e-01 -1.13650607e-01 16 6.83670458e-01 3.64225171e-01 6.70149188e-01 | 6.83670458e-01 3.64225171e-01 6.70149188e-01 17 -3.59311918e-01 -2.31591140e-01 -1.51711118e-01 | -3.59311918e-01 -2.31591140e-01 -1.51711118e-01 18 -8.00670413e-01 3.66991203e-01 -4.04787463e-01 | -8.00670413e-01 3.66991203e-01 -4.04787463e-01 19 4.76311872e-01 -4.99625234e-01 -1.13650607e-01 | 4.76311872e-01 -4.99625234e-01 -1.13650607e-01 20 6.83670458e-01 3.64225171e-01 6.70149188e-01 | 6.83670458e-01 3.64225171e-01 6.70149188e-01 21 -3.59311918e-01 -2.31591140e-01 -1.51711118e-01 | -3.59311918e-01 -2.31591140e-01 -1.51711118e-01 22 -8.00670413e-01 3.66991203e-01 -4.04787463e-01 | -8.00670413e-01 3.66991203e-01 -4.04787463e-01 23 4.76311872e-01 -4.99625234e-01 -1.13650607e-01 | 4.76311872e-01 -4.99625234e-01 -1.13650607e-01 24 6.83670458e-01 3.64225171e-01 6.70149188e-01 | 6.83670458e-01 3.64225171e-01 6.70149188e-01 25 -3.59311918e-01 -2.31591140e-01 -1.51711118e-01 | -3.59311918e-01 -2.31591140e-01 -1.51711118e-01 26 -8.00670413e-01 3.66991203e-01 -4.04787463e-01 | -8.00670413e-01 3.66991203e-01 -4.04787463e-01 27 4.76311872e-01 -4.99625234e-01 -1.13650607e-01 | 4.76311872e-01 -4.99625234e-01 -1.13650607e-01 28 6.83670458e-01 3.64225171e-01 6.70149188e-01 | 6.83670458e-01 3.64225171e-01 6.70149188e-01 29 -3.59311918e-01 -2.31591140e-01 -1.51711118e-01 | -3.59311918e-01 -2.31591140e-01 -1.51711118e-01 30 -8.00670413e-01 3.66991203e-01 -4.04787463e-01 | -8.00670413e-01 3.66991203e-01 -4.04787463e-01 31 4.76311872e-01 -4.99625234e-01 -1.13650607e-01 | 4.76311872e-01 -4.99625234e-01 -1.13650607e-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)) = -4.9969035574705805 2^p V(r_1,...,r_N) = -4.996903557470583 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.16740563e-01 7.91016287e-01 7.78405511e-01 | -5.16740563e-01 7.91016287e-01 7.78405511e-01 1 4.20822346e-01 -6.97665900e-01 6.71239109e-01 | 4.20822346e-01 -6.97665900e-01 6.71239109e-01 2 3.12502056e-02 3.19202507e-01 -6.73410067e-01 | 3.12502056e-02 3.19202507e-01 -6.73410067e-01 3 6.46680110e-02 -4.12552894e-01 -7.76234553e-01 | 6.46680110e-02 -4.12552894e-01 -7.76234553e-01 4 -5.16740563e-01 7.91016287e-01 7.78405511e-01 | -5.16740563e-01 7.91016287e-01 7.78405511e-01 5 4.20822346e-01 -6.97665900e-01 6.71239109e-01 | 4.20822346e-01 -6.97665900e-01 6.71239109e-01 6 3.12502056e-02 3.19202507e-01 -6.73410067e-01 | 3.12502056e-02 3.19202507e-01 -6.73410067e-01 7 6.46680110e-02 -4.12552894e-01 -7.76234553e-01 | 6.46680110e-02 -4.12552894e-01 -7.76234553e-01 8 -5.16740563e-01 7.91016287e-01 7.78405511e-01 | -5.16740563e-01 7.91016287e-01 7.78405511e-01 9 4.20822346e-01 -6.97665900e-01 6.71239109e-01 | 4.20822346e-01 -6.97665900e-01 6.71239109e-01 10 3.12502056e-02 3.19202507e-01 -6.73410067e-01 | 3.12502056e-02 3.19202507e-01 -6.73410067e-01 11 6.46680110e-02 -4.12552894e-01 -7.76234553e-01 | 6.46680110e-02 -4.12552894e-01 -7.76234553e-01 12 -5.16740563e-01 7.91016287e-01 7.78405511e-01 | -5.16740563e-01 7.91016287e-01 7.78405511e-01 13 4.20822346e-01 -6.97665900e-01 6.71239109e-01 | 4.20822346e-01 -6.97665900e-01 6.71239109e-01 14 3.12502056e-02 3.19202507e-01 -6.73410067e-01 | 3.12502056e-02 3.19202507e-01 -6.73410067e-01 15 6.46680110e-02 -4.12552894e-01 -7.76234553e-01 | 6.46680110e-02 -4.12552894e-01 -7.76234553e-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)) = -3.81868472718216 2^p V(r_1,...,r_N) = -3.8186847271821605 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.25027662e-01 3.49315029e-01 2.99195235e-01 | 3.25027662e-01 3.49315029e-01 2.99195235e-01 1 -6.61054331e-01 -3.54324650e-01 -5.64428869e-01 | -6.61054331e-01 -3.54324650e-01 -5.64428869e-01 2 -3.22884582e-01 3.55403855e-01 -2.78449505e-01 | -3.22884582e-01 3.55403855e-01 -2.78449505e-01 3 6.58911251e-01 -3.50394235e-01 5.43683138e-01 | 6.58911251e-01 -3.50394235e-01 5.43683138e-01 4 3.25027662e-01 3.49315029e-01 2.99195235e-01 | 3.25027662e-01 3.49315029e-01 2.99195235e-01 5 -6.61054331e-01 -3.54324650e-01 -5.64428869e-01 | -6.61054331e-01 -3.54324650e-01 -5.64428869e-01 6 -3.22884582e-01 3.55403855e-01 -2.78449505e-01 | -3.22884582e-01 3.55403855e-01 -2.78449505e-01 7 6.58911251e-01 -3.50394235e-01 5.43683138e-01 | 6.58911251e-01 -3.50394235e-01 5.43683138e-01 8 3.25027662e-01 3.49315029e-01 2.99195235e-01 | 3.25027662e-01 3.49315029e-01 2.99195235e-01 9 -6.61054331e-01 -3.54324650e-01 -5.64428869e-01 | -6.61054331e-01 -3.54324650e-01 -5.64428869e-01 10 -3.22884582e-01 3.55403855e-01 -2.78449505e-01 | -3.22884582e-01 3.55403855e-01 -2.78449505e-01 11 6.58911251e-01 -3.50394235e-01 5.43683138e-01 | 6.58911251e-01 -3.50394235e-01 5.43683138e-01 12 3.25027662e-01 3.49315029e-01 2.99195235e-01 | 3.25027662e-01 3.49315029e-01 2.99195235e-01 13 -6.61054331e-01 -3.54324650e-01 -5.64428869e-01 | -6.61054331e-01 -3.54324650e-01 -5.64428869e-01 14 -3.22884582e-01 3.55403855e-01 -2.78449505e-01 | -3.22884582e-01 3.55403855e-01 -2.78449505e-01 15 6.58911251e-01 -3.50394235e-01 5.43683138e-01 | 6.58911251e-01 -3.50394235e-01 5.43683138e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -1.3175992252053903 2^p V(r_1,...,r_N) = -1.3175992252053907 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.26167728e-01 4.34977412e-01 5.15876481e-01 | 4.26167728e-01 4.34977412e-01 5.15876481e-01 1 -2.14988408e-01 -4.19225821e-01 3.82054194e-01 | -2.14988408e-01 -4.19225821e-01 3.82054194e-01 2 -3.68099342e-01 3.57893175e-01 -5.73975049e-01 | -3.68099342e-01 3.57893175e-01 -5.73975049e-01 3 1.56920022e-01 -3.73644766e-01 -3.23955626e-01 | 1.56920022e-01 -3.73644766e-01 -3.23955626e-01 4 4.26167728e-01 4.34977412e-01 5.15876481e-01 | 4.26167728e-01 4.34977412e-01 5.15876481e-01 5 -2.14988408e-01 -4.19225821e-01 3.82054194e-01 | -2.14988408e-01 -4.19225821e-01 3.82054194e-01 6 -3.68099342e-01 3.57893175e-01 -5.73975049e-01 | -3.68099342e-01 3.57893175e-01 -5.73975049e-01 7 1.56920022e-01 -3.73644766e-01 -3.23955626e-01 | 1.56920022e-01 -3.73644766e-01 -3.23955626e-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)) = -4.65547733345187 2^p V(r_1,...,r_N) = -4.655477333451871 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.79576450e-01 -3.98896969e-01 1.10398905e-02 | 6.79576450e-01 -3.98896969e-01 1.10398905e-02 1 -7.37845768e-01 3.41330480e-01 1.48905766e-01 | -7.37845768e-01 3.41330480e-01 1.48905766e-01 2 -7.88650038e-01 -4.16565671e-01 8.98634045e-02 | -7.88650038e-01 -4.16565671e-01 8.98634045e-02 3 8.46919357e-01 4.74132160e-01 -2.49809061e-01 | 8.46919357e-01 4.74132160e-01 -2.49809061e-01 4 6.79576450e-01 -3.98896969e-01 1.10398905e-02 | 6.79576450e-01 -3.98896969e-01 1.10398905e-02 5 -7.37845768e-01 3.41330480e-01 1.48905766e-01 | -7.37845768e-01 3.41330480e-01 1.48905766e-01 6 -7.88650038e-01 -4.16565671e-01 8.98634045e-02 | -7.88650038e-01 -4.16565671e-01 8.98634045e-02 7 8.46919357e-01 4.74132160e-01 -2.49809061e-01 | 8.46919357e-01 4.74132160e-01 -2.49809061e-01 8 6.79576450e-01 -3.98896969e-01 1.10398905e-02 | 6.79576450e-01 -3.98896969e-01 1.10398905e-02 9 -7.37845768e-01 3.41330480e-01 1.48905766e-01 | -7.37845768e-01 3.41330480e-01 1.48905766e-01 10 -7.88650038e-01 -4.16565671e-01 8.98634045e-02 | -7.88650038e-01 -4.16565671e-01 8.98634045e-02 11 8.46919357e-01 4.74132160e-01 -2.49809061e-01 | 8.46919357e-01 4.74132160e-01 -2.49809061e-01 12 6.79576450e-01 -3.98896969e-01 1.10398905e-02 | 6.79576450e-01 -3.98896969e-01 1.10398905e-02 13 -7.37845768e-01 3.41330480e-01 1.48905766e-01 | -7.37845768e-01 3.41330480e-01 1.48905766e-01 14 -7.88650038e-01 -4.16565671e-01 8.98634045e-02 | -7.88650038e-01 -4.16565671e-01 8.98634045e-02 15 8.46919357e-01 4.74132160e-01 -2.49809061e-01 | 8.46919357e-01 4.74132160e-01 -2.49809061e-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)) = -1.335920951270606 2^p V(r_1,...,r_N) = -1.3359209512706063 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.60395061e-01 4.31466747e-01 7.60486011e-01 | 3.60395061e-01 4.31466747e-01 7.60486011e-01 1 -3.90525861e-01 -1.69184876e-01 1.77504514e-01 | -3.90525861e-01 -1.69184876e-01 1.77504514e-01 2 -4.24320932e-01 1.77781104e-01 -4.33220909e-01 | -4.24320932e-01 1.77781104e-01 -4.33220909e-01 3 4.54451732e-01 -4.40062975e-01 -5.04769616e-01 | 4.54451732e-01 -4.40062975e-01 -5.04769616e-01 4 3.60395061e-01 4.31466747e-01 7.60486011e-01 | 3.60395061e-01 4.31466747e-01 7.60486011e-01 5 -3.90525861e-01 -1.69184876e-01 1.77504514e-01 | -3.90525861e-01 -1.69184876e-01 1.77504514e-01 6 -4.24320932e-01 1.77781104e-01 -4.33220909e-01 | -4.24320932e-01 1.77781104e-01 -4.33220909e-01 7 4.54451732e-01 -4.40062975e-01 -5.04769616e-01 | 4.54451732e-01 -4.40062975e-01 -5.04769616e-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)) = -1.54593766783254 2^p V(r_1,...,r_N) = -1.5459376678325396 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.49321839e-01 4.71265935e-01 -1.72110630e-01 | 3.49321839e-01 4.71265935e-01 -1.72110630e-01 1 -3.59793200e-01 -6.08876883e-01 3.29141194e-01 | -3.59793200e-01 -6.08876883e-01 3.29141194e-01 2 -4.21350829e-01 7.31982753e-01 -3.28866131e-01 | -4.21350829e-01 7.31982753e-01 -3.28866131e-01 3 4.31822190e-01 -5.94371804e-01 1.71835567e-01 | 4.31822190e-01 -5.94371804e-01 1.71835567e-01 4 3.49321839e-01 4.71265935e-01 -1.72110630e-01 | 3.49321839e-01 4.71265935e-01 -1.72110630e-01 5 -3.59793200e-01 -6.08876883e-01 3.29141194e-01 | -3.59793200e-01 -6.08876883e-01 3.29141194e-01 6 -4.21350829e-01 7.31982753e-01 -3.28866131e-01 | -4.21350829e-01 7.31982753e-01 -3.28866131e-01 7 4.31822190e-01 -5.94371804e-01 1.71835567e-01 | 4.31822190e-01 -5.94371804e-01 1.71835567e-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)) = -11.689583117220753 2^p V(r_1,...,r_N) = -11.689583117220769 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.07601617e-01 6.50557038e-01 5.54555002e-01 | 7.07601617e-01 6.50557038e-01 5.54555002e-01 1 -4.51740139e-01 -6.56793393e-01 3.11283256e-01 | -4.51740139e-01 -6.56793393e-01 3.11283256e-01 2 -5.37715470e-01 5.13745387e-01 -5.55613808e-01 | -5.37715470e-01 5.13745387e-01 -5.55613808e-01 3 2.81853992e-01 -5.07509031e-01 -3.10224449e-01 | 2.81853992e-01 -5.07509031e-01 -3.10224449e-01 4 7.07601617e-01 6.50557038e-01 5.54555002e-01 | 7.07601617e-01 6.50557038e-01 5.54555002e-01 5 -4.51740139e-01 -6.56793393e-01 3.11283256e-01 | -4.51740139e-01 -6.56793393e-01 3.11283256e-01 6 -5.37715470e-01 5.13745387e-01 -5.55613808e-01 | -5.37715470e-01 5.13745387e-01 -5.55613808e-01 7 2.81853992e-01 -5.07509031e-01 -3.10224449e-01 | 2.81853992e-01 -5.07509031e-01 -3.10224449e-01 8 7.07601617e-01 6.50557038e-01 5.54555002e-01 | 7.07601617e-01 6.50557038e-01 5.54555002e-01 9 -4.51740139e-01 -6.56793393e-01 3.11283256e-01 | -4.51740139e-01 -6.56793393e-01 3.11283256e-01 10 -5.37715470e-01 5.13745387e-01 -5.55613808e-01 | -5.37715470e-01 5.13745387e-01 -5.55613808e-01 11 2.81853992e-01 -5.07509031e-01 -3.10224449e-01 | 2.81853992e-01 -5.07509031e-01 -3.10224449e-01 12 7.07601617e-01 6.50557038e-01 5.54555002e-01 | 7.07601617e-01 6.50557038e-01 5.54555002e-01 13 -4.51740139e-01 -6.56793393e-01 3.11283256e-01 | -4.51740139e-01 -6.56793393e-01 3.11283256e-01 14 -5.37715470e-01 5.13745387e-01 -5.55613808e-01 | -5.37715470e-01 5.13745387e-01 -5.55613808e-01 15 2.81853992e-01 -5.07509031e-01 -3.10224449e-01 | 2.81853992e-01 -5.07509031e-01 -3.10224449e-01 16 7.07601617e-01 6.50557038e-01 5.54555002e-01 | 7.07601617e-01 6.50557038e-01 5.54555002e-01 17 -4.51740139e-01 -6.56793393e-01 3.11283256e-01 | -4.51740139e-01 -6.56793393e-01 3.11283256e-01 18 -5.37715470e-01 5.13745387e-01 -5.55613808e-01 | -5.37715470e-01 5.13745387e-01 -5.55613808e-01 19 2.81853992e-01 -5.07509031e-01 -3.10224449e-01 | 2.81853992e-01 -5.07509031e-01 -3.10224449e-01 20 7.07601617e-01 6.50557038e-01 5.54555002e-01 | 7.07601617e-01 6.50557038e-01 5.54555002e-01 21 -4.51740139e-01 -6.56793393e-01 3.11283256e-01 | -4.51740139e-01 -6.56793393e-01 3.11283256e-01 22 -5.37715470e-01 5.13745387e-01 -5.55613808e-01 | -5.37715470e-01 5.13745387e-01 -5.55613808e-01 23 2.81853992e-01 -5.07509031e-01 -3.10224449e-01 | 2.81853992e-01 -5.07509031e-01 -3.10224449e-01 24 7.07601617e-01 6.50557038e-01 5.54555002e-01 | 7.07601617e-01 6.50557038e-01 5.54555002e-01 25 -4.51740139e-01 -6.56793393e-01 3.11283256e-01 | -4.51740139e-01 -6.56793393e-01 3.11283256e-01 26 -5.37715470e-01 5.13745387e-01 -5.55613808e-01 | -5.37715470e-01 5.13745387e-01 -5.55613808e-01 27 2.81853992e-01 -5.07509031e-01 -3.10224449e-01 | 2.81853992e-01 -5.07509031e-01 -3.10224449e-01 28 7.07601617e-01 6.50557038e-01 5.54555002e-01 | 7.07601617e-01 6.50557038e-01 5.54555002e-01 29 -4.51740139e-01 -6.56793393e-01 3.11283256e-01 | -4.51740139e-01 -6.56793393e-01 3.11283256e-01 30 -5.37715470e-01 5.13745387e-01 -5.55613808e-01 | -5.37715470e-01 5.13745387e-01 -5.55613808e-01 31 2.81853992e-01 -5.07509031e-01 -3.10224449e-01 | 2.81853992e-01 -5.07509031e-01 -3.10224449e-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)) = -3.4197002410415585 2^p V(r_1,...,r_N) = -3.4197002410415576 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.74230682e-01 -1.78000020e-01 4.37858402e-01 | 1.74230682e-01 -1.78000020e-01 4.37858402e-01 1 -2.27914413e-01 2.49679815e-01 4.86972640e-01 | -2.27914413e-01 2.49679815e-01 4.86972640e-01 2 -8.35416225e-02 -1.35997477e-01 -4.46147385e-01 | -8.35416225e-02 -1.35997477e-01 -4.46147385e-01 3 1.37225353e-01 6.43176814e-02 -4.78683657e-01 | 1.37225353e-01 6.43176814e-02 -4.78683657e-01 4 1.74230682e-01 -1.78000020e-01 4.37858402e-01 | 1.74230682e-01 -1.78000020e-01 4.37858402e-01 5 -2.27914413e-01 2.49679815e-01 4.86972640e-01 | -2.27914413e-01 2.49679815e-01 4.86972640e-01 6 -8.35416225e-02 -1.35997477e-01 -4.46147385e-01 | -8.35416225e-02 -1.35997477e-01 -4.46147385e-01 7 1.37225353e-01 6.43176814e-02 -4.78683657e-01 | 1.37225353e-01 6.43176814e-02 -4.78683657e-01 8 1.74230682e-01 -1.78000020e-01 4.37858402e-01 | 1.74230682e-01 -1.78000020e-01 4.37858402e-01 9 -2.27914413e-01 2.49679815e-01 4.86972640e-01 | -2.27914413e-01 2.49679815e-01 4.86972640e-01 10 -8.35416225e-02 -1.35997477e-01 -4.46147385e-01 | -8.35416225e-02 -1.35997477e-01 -4.46147385e-01 11 1.37225353e-01 6.43176814e-02 -4.78683657e-01 | 1.37225353e-01 6.43176814e-02 -4.78683657e-01 12 1.74230682e-01 -1.78000020e-01 4.37858402e-01 | 1.74230682e-01 -1.78000020e-01 4.37858402e-01 13 -2.27914413e-01 2.49679815e-01 4.86972640e-01 | -2.27914413e-01 2.49679815e-01 4.86972640e-01 14 -8.35416225e-02 -1.35997477e-01 -4.46147385e-01 | -8.35416225e-02 -1.35997477e-01 -4.46147385e-01 15 1.37225353e-01 6.43176814e-02 -4.78683657e-01 | 1.37225353e-01 6.43176814e-02 -4.78683657e-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)) = -3.663542774294026 2^p V(r_1,...,r_N) = -3.6635427742940263 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 1.25160926e-01 5.28074026e-01 1.68764331e-01 | 1.25160926e-01 5.28074026e-01 1.68764331e-01 1 -4.30858779e-01 -5.89623880e-01 3.75462614e-01 | -4.30858779e-01 -5.89623880e-01 3.75462614e-01 2 5.96059797e-02 4.80744883e-01 -1.69600805e-01 | 5.96059797e-02 4.80744883e-01 -1.69600805e-01 3 2.46091873e-01 -4.19195028e-01 -3.74626140e-01 | 2.46091873e-01 -4.19195028e-01 -3.74626140e-01 4 1.25160926e-01 5.28074026e-01 1.68764331e-01 | 1.25160926e-01 5.28074026e-01 1.68764331e-01 5 -4.30858779e-01 -5.89623880e-01 3.75462614e-01 | -4.30858779e-01 -5.89623880e-01 3.75462614e-01 6 5.96059797e-02 4.80744883e-01 -1.69600805e-01 | 5.96059797e-02 4.80744883e-01 -1.69600805e-01 7 2.46091873e-01 -4.19195028e-01 -3.74626140e-01 | 2.46091873e-01 -4.19195028e-01 -3.74626140e-01 8 1.25160926e-01 5.28074026e-01 1.68764331e-01 | 1.25160926e-01 5.28074026e-01 1.68764331e-01 9 -4.30858779e-01 -5.89623880e-01 3.75462614e-01 | -4.30858779e-01 -5.89623880e-01 3.75462614e-01 10 5.96059797e-02 4.80744883e-01 -1.69600805e-01 | 5.96059797e-02 4.80744883e-01 -1.69600805e-01 11 2.46091873e-01 -4.19195028e-01 -3.74626140e-01 | 2.46091873e-01 -4.19195028e-01 -3.74626140e-01 12 1.25160926e-01 5.28074026e-01 1.68764331e-01 | 1.25160926e-01 5.28074026e-01 1.68764331e-01 13 -4.30858779e-01 -5.89623880e-01 3.75462614e-01 | -4.30858779e-01 -5.89623880e-01 3.75462614e-01 14 5.96059797e-02 4.80744883e-01 -1.69600805e-01 | 5.96059797e-02 4.80744883e-01 -1.69600805e-01 15 2.46091873e-01 -4.19195028e-01 -3.74626140e-01 | 2.46091873e-01 -4.19195028e-01 -3.74626140e-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)) = -1.7932640825696446 2^p V(r_1,...,r_N) = -1.7932640825696446 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.75660978e-01 8.14524015e-01 4.52770252e-01 | -2.75660978e-01 8.14524015e-01 4.52770252e-01 1 7.73034649e-01 -4.51857954e-01 8.12595883e-01 | 7.73034649e-01 -4.51857954e-01 8.12595883e-01 2 1.01371212e-01 3.20845213e-01 -4.24417241e-01 | 1.01371212e-01 3.20845213e-01 -4.24417241e-01 3 -5.98744883e-01 -6.83511275e-01 -8.40948895e-01 | -5.98744883e-01 -6.83511275e-01 -8.40948895e-01 4 -2.75660978e-01 8.14524015e-01 4.52770252e-01 | -2.75660978e-01 8.14524015e-01 4.52770252e-01 5 7.73034649e-01 -4.51857954e-01 8.12595883e-01 | 7.73034649e-01 -4.51857954e-01 8.12595883e-01 6 1.01371212e-01 3.20845213e-01 -4.24417241e-01 | 1.01371212e-01 3.20845213e-01 -4.24417241e-01 7 -5.98744883e-01 -6.83511275e-01 -8.40948895e-01 | -5.98744883e-01 -6.83511275e-01 -8.40948895e-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)) = -3.458547387102079 2^p V(r_1,...,r_N) = -3.458547387102081 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.29442052e-01 2.12780124e-01 2.54528757e-01 | 4.29442052e-01 2.12780124e-01 2.54528757e-01 1 -4.13658909e-01 1.33619263e-01 2.73275334e-01 | -4.13658909e-01 1.33619263e-01 2.73275334e-01 2 -4.42150035e-01 -2.42501887e-01 -3.13573398e-01 | -4.42150035e-01 -2.42501887e-01 -3.13573398e-01 3 4.26366892e-01 -1.03897499e-01 -2.14230694e-01 | 4.26366892e-01 -1.03897499e-01 -2.14230694e-01 4 4.29442052e-01 2.12780124e-01 2.54528757e-01 | 4.29442052e-01 2.12780124e-01 2.54528757e-01 5 -4.13658909e-01 1.33619263e-01 2.73275334e-01 | -4.13658909e-01 1.33619263e-01 2.73275334e-01 6 -4.42150035e-01 -2.42501887e-01 -3.13573398e-01 | -4.42150035e-01 -2.42501887e-01 -3.13573398e-01 7 4.26366892e-01 -1.03897499e-01 -2.14230694e-01 | 4.26366892e-01 -1.03897499e-01 -2.14230694e-01 8 4.29442052e-01 2.12780124e-01 2.54528757e-01 | 4.29442052e-01 2.12780124e-01 2.54528757e-01 9 -4.13658909e-01 1.33619263e-01 2.73275334e-01 | -4.13658909e-01 1.33619263e-01 2.73275334e-01 10 -4.42150035e-01 -2.42501887e-01 -3.13573398e-01 | -4.42150035e-01 -2.42501887e-01 -3.13573398e-01 11 4.26366892e-01 -1.03897499e-01 -2.14230694e-01 | 4.26366892e-01 -1.03897499e-01 -2.14230694e-01 12 4.29442052e-01 2.12780124e-01 2.54528757e-01 | 4.29442052e-01 2.12780124e-01 2.54528757e-01 13 -4.13658909e-01 1.33619263e-01 2.73275334e-01 | -4.13658909e-01 1.33619263e-01 2.73275334e-01 14 -4.42150035e-01 -2.42501887e-01 -3.13573398e-01 | -4.42150035e-01 -2.42501887e-01 -3.13573398e-01 15 4.26366892e-01 -1.03897499e-01 -2.14230694e-01 | 4.26366892e-01 -1.03897499e-01 -2.14230694e-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)) = -1.6314484707666823 2^p V(r_1,...,r_N) = -1.631448470766682 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.91312658e-01 4.69941799e-01 4.67602556e-01 | 4.91312658e-01 4.69941799e-01 4.67602556e-01 1 -8.82042695e-01 -2.80083532e-01 7.13137221e-01 | -8.82042695e-01 -2.80083532e-01 7.13137221e-01 2 -2.68140150e-01 1.08292762e-01 -2.77625492e-01 | -2.68140150e-01 1.08292762e-01 -2.77625492e-01 3 6.58870186e-01 -2.98151029e-01 -9.03114285e-01 | 6.58870186e-01 -2.98151029e-01 -9.03114285e-01 4 4.91312658e-01 4.69941799e-01 4.67602556e-01 | 4.91312658e-01 4.69941799e-01 4.67602556e-01 5 -8.82042695e-01 -2.80083532e-01 7.13137221e-01 | -8.82042695e-01 -2.80083532e-01 7.13137221e-01 6 -2.68140150e-01 1.08292762e-01 -2.77625492e-01 | -2.68140150e-01 1.08292762e-01 -2.77625492e-01 7 6.58870186e-01 -2.98151029e-01 -9.03114285e-01 | 6.58870186e-01 -2.98151029e-01 -9.03114285e-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)) = -1.301504750031217 2^p V(r_1,...,r_N) = -1.301504750031217 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.73391589e-01 3.39784572e-01 1.70397232e-01 | 3.73391589e-01 3.39784572e-01 1.70397232e-01 1 -4.67422710e-01 -3.31005831e-01 -2.45561540e-01 | -4.67422710e-01 -3.31005831e-01 -2.45561540e-01 2 -4.85516784e-01 3.25282074e-01 -1.08363094e-01 | -4.85516784e-01 3.25282074e-01 -1.08363094e-01 3 5.79547904e-01 -3.34060815e-01 1.83527403e-01 | 5.79547904e-01 -3.34060815e-01 1.83527403e-01 4 3.73391589e-01 3.39784572e-01 1.70397232e-01 | 3.73391589e-01 3.39784572e-01 1.70397232e-01 5 -4.67422710e-01 -3.31005831e-01 -2.45561540e-01 | -4.67422710e-01 -3.31005831e-01 -2.45561540e-01 6 -4.85516784e-01 3.25282074e-01 -1.08363094e-01 | -4.85516784e-01 3.25282074e-01 -1.08363094e-01 7 5.79547904e-01 -3.34060815e-01 1.83527403e-01 | 5.79547904e-01 -3.34060815e-01 1.83527403e-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)) = -10.424060016807204 2^p V(r_1,...,r_N) = -10.424060016807227 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.17660402e-01 2.29469134e-01 3.52724593e-01 | -1.17660402e-01 2.29469134e-01 3.52724593e-01 1 2.04000105e-01 -3.54337574e-01 3.46472878e-01 | 2.04000105e-01 -3.54337574e-01 3.46472878e-01 2 1.05903424e-01 4.92884836e-01 -3.05850442e-01 | 1.05903424e-01 4.92884836e-01 -3.05850442e-01 3 -1.92243127e-01 -3.68016395e-01 -3.93347029e-01 | -1.92243127e-01 -3.68016395e-01 -3.93347029e-01 4 -1.17660402e-01 2.29469134e-01 3.52724593e-01 | -1.17660402e-01 2.29469134e-01 3.52724593e-01 5 2.04000105e-01 -3.54337574e-01 3.46472878e-01 | 2.04000105e-01 -3.54337574e-01 3.46472878e-01 6 1.05903424e-01 4.92884836e-01 -3.05850442e-01 | 1.05903424e-01 4.92884836e-01 -3.05850442e-01 7 -1.92243127e-01 -3.68016395e-01 -3.93347029e-01 | -1.92243127e-01 -3.68016395e-01 -3.93347029e-01 8 -1.17660402e-01 2.29469134e-01 3.52724593e-01 | -1.17660402e-01 2.29469134e-01 3.52724593e-01 9 2.04000105e-01 -3.54337574e-01 3.46472878e-01 | 2.04000105e-01 -3.54337574e-01 3.46472878e-01 10 1.05903424e-01 4.92884836e-01 -3.05850442e-01 | 1.05903424e-01 4.92884836e-01 -3.05850442e-01 11 -1.92243127e-01 -3.68016395e-01 -3.93347029e-01 | -1.92243127e-01 -3.68016395e-01 -3.93347029e-01 12 -1.17660402e-01 2.29469134e-01 3.52724593e-01 | -1.17660402e-01 2.29469134e-01 3.52724593e-01 13 2.04000105e-01 -3.54337574e-01 3.46472878e-01 | 2.04000105e-01 -3.54337574e-01 3.46472878e-01 14 1.05903424e-01 4.92884836e-01 -3.05850442e-01 | 1.05903424e-01 4.92884836e-01 -3.05850442e-01 15 -1.92243127e-01 -3.68016395e-01 -3.93347029e-01 | -1.92243127e-01 -3.68016395e-01 -3.93347029e-01 16 -1.17660402e-01 2.29469134e-01 3.52724593e-01 | -1.17660402e-01 2.29469134e-01 3.52724593e-01 17 2.04000105e-01 -3.54337574e-01 3.46472878e-01 | 2.04000105e-01 -3.54337574e-01 3.46472878e-01 18 1.05903424e-01 4.92884836e-01 -3.05850442e-01 | 1.05903424e-01 4.92884836e-01 -3.05850442e-01 19 -1.92243127e-01 -3.68016395e-01 -3.93347029e-01 | -1.92243127e-01 -3.68016395e-01 -3.93347029e-01 20 -1.17660402e-01 2.29469134e-01 3.52724593e-01 | -1.17660402e-01 2.29469134e-01 3.52724593e-01 21 2.04000105e-01 -3.54337574e-01 3.46472878e-01 | 2.04000105e-01 -3.54337574e-01 3.46472878e-01 22 1.05903424e-01 4.92884836e-01 -3.05850442e-01 | 1.05903424e-01 4.92884836e-01 -3.05850442e-01 23 -1.92243127e-01 -3.68016395e-01 -3.93347029e-01 | -1.92243127e-01 -3.68016395e-01 -3.93347029e-01 24 -1.17660402e-01 2.29469134e-01 3.52724593e-01 | -1.17660402e-01 2.29469134e-01 3.52724593e-01 25 2.04000105e-01 -3.54337574e-01 3.46472878e-01 | 2.04000105e-01 -3.54337574e-01 3.46472878e-01 26 1.05903424e-01 4.92884836e-01 -3.05850442e-01 | 1.05903424e-01 4.92884836e-01 -3.05850442e-01 27 -1.92243127e-01 -3.68016395e-01 -3.93347029e-01 | -1.92243127e-01 -3.68016395e-01 -3.93347029e-01 28 -1.17660402e-01 2.29469134e-01 3.52724593e-01 | -1.17660402e-01 2.29469134e-01 3.52724593e-01 29 2.04000105e-01 -3.54337574e-01 3.46472878e-01 | 2.04000105e-01 -3.54337574e-01 3.46472878e-01 30 1.05903424e-01 4.92884836e-01 -3.05850442e-01 | 1.05903424e-01 4.92884836e-01 -3.05850442e-01 31 -1.92243127e-01 -3.68016395e-01 -3.93347029e-01 | -1.92243127e-01 -3.68016395e-01 -3.93347029e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -3.9303939975157065 2^p V(r_1,...,r_N) = -3.9303939975157083 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.93888374e-01 -1.81276164e-01 5.59266484e-01 | 3.93888374e-01 -1.81276164e-01 5.59266484e-01 1 -2.47946333e-01 2.91430826e-01 4.00019828e-01 | -2.47946333e-01 2.91430826e-01 4.00019828e-01 2 -5.30055614e-01 2.60302207e-01 -5.51182384e-01 | -5.30055614e-01 2.60302207e-01 -5.51182384e-01 3 3.84113573e-01 -3.70456869e-01 -4.08103927e-01 | 3.84113573e-01 -3.70456869e-01 -4.08103927e-01 4 3.93888374e-01 -1.81276164e-01 5.59266484e-01 | 3.93888374e-01 -1.81276164e-01 5.59266484e-01 5 -2.47946333e-01 2.91430826e-01 4.00019828e-01 | -2.47946333e-01 2.91430826e-01 4.00019828e-01 6 -5.30055614e-01 2.60302207e-01 -5.51182384e-01 | -5.30055614e-01 2.60302207e-01 -5.51182384e-01 7 3.84113573e-01 -3.70456869e-01 -4.08103927e-01 | 3.84113573e-01 -3.70456869e-01 -4.08103927e-01 8 3.93888374e-01 -1.81276164e-01 5.59266484e-01 | 3.93888374e-01 -1.81276164e-01 5.59266484e-01 9 -2.47946333e-01 2.91430826e-01 4.00019828e-01 | -2.47946333e-01 2.91430826e-01 4.00019828e-01 10 -5.30055614e-01 2.60302207e-01 -5.51182384e-01 | -5.30055614e-01 2.60302207e-01 -5.51182384e-01 11 3.84113573e-01 -3.70456869e-01 -4.08103927e-01 | 3.84113573e-01 -3.70456869e-01 -4.08103927e-01 12 3.93888374e-01 -1.81276164e-01 5.59266484e-01 | 3.93888374e-01 -1.81276164e-01 5.59266484e-01 13 -2.47946333e-01 2.91430826e-01 4.00019828e-01 | -2.47946333e-01 2.91430826e-01 4.00019828e-01 14 -5.30055614e-01 2.60302207e-01 -5.51182384e-01 | -5.30055614e-01 2.60302207e-01 -5.51182384e-01 15 3.84113573e-01 -3.70456869e-01 -4.08103927e-01 | 3.84113573e-01 -3.70456869e-01 -4.08103927e-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)) = -5.567223626920196 2^p V(r_1,...,r_N) = -5.5672236269202 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.00648014e+00 9.47607671e-01 5.90011985e-01 | -1.00648014e+00 9.47607671e-01 5.90011985e-01 1 5.78525638e-01 -1.10912436e+00 3.74622875e-01 | 5.78525638e-01 -1.10912436e+00 3.74622875e-01 2 7.15954349e-01 7.86879976e-01 -8.48875464e-01 | 7.15954349e-01 7.86879976e-01 -8.48875464e-01 3 -2.87999842e-01 -6.25363284e-01 -1.15759397e-01 | -2.87999842e-01 -6.25363284e-01 -1.15759397e-01 4 -1.00648014e+00 9.47607671e-01 5.90011985e-01 | -1.00648014e+00 9.47607671e-01 5.90011985e-01 5 5.78525638e-01 -1.10912436e+00 3.74622875e-01 | 5.78525638e-01 -1.10912436e+00 3.74622875e-01 6 7.15954349e-01 7.86879976e-01 -8.48875464e-01 | 7.15954349e-01 7.86879976e-01 -8.48875464e-01 7 -2.87999842e-01 -6.25363284e-01 -1.15759397e-01 | -2.87999842e-01 -6.25363284e-01 -1.15759397e-01 8 -1.00648014e+00 9.47607671e-01 5.90011985e-01 | -1.00648014e+00 9.47607671e-01 5.90011985e-01 9 5.78525638e-01 -1.10912436e+00 3.74622875e-01 | 5.78525638e-01 -1.10912436e+00 3.74622875e-01 10 7.15954349e-01 7.86879976e-01 -8.48875464e-01 | 7.15954349e-01 7.86879976e-01 -8.48875464e-01 11 -2.87999842e-01 -6.25363284e-01 -1.15759397e-01 | -2.87999842e-01 -6.25363284e-01 -1.15759397e-01 12 -1.00648014e+00 9.47607671e-01 5.90011985e-01 | -1.00648014e+00 9.47607671e-01 5.90011985e-01 13 5.78525638e-01 -1.10912436e+00 3.74622875e-01 | 5.78525638e-01 -1.10912436e+00 3.74622875e-01 14 7.15954349e-01 7.86879976e-01 -8.48875464e-01 | 7.15954349e-01 7.86879976e-01 -8.48875464e-01 15 -2.87999842e-01 -6.25363284e-01 -1.15759397e-01 | -2.87999842e-01 -6.25363284e-01 -1.15759397e-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)) = -1.1287532521591803 2^p V(r_1,...,r_N) = -1.12875325215918 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.22842768e-01 4.06489321e-01 2.93830272e-01 | 2.22842768e-01 4.06489321e-01 2.93830272e-01 1 -2.23166401e-01 -4.78927386e-01 3.71356237e-01 | -2.23166401e-01 -4.78927386e-01 3.71356237e-01 2 -8.46433886e-02 3.18709384e-01 -4.08098102e-01 | -8.46433886e-02 3.18709384e-01 -4.08098102e-01 3 8.49670210e-02 -2.46271319e-01 -2.57088407e-01 | 8.49670210e-02 -2.46271319e-01 -2.57088407e-01 4 2.22842768e-01 4.06489321e-01 2.93830272e-01 | 2.22842768e-01 4.06489321e-01 2.93830272e-01 5 -2.23166401e-01 -4.78927386e-01 3.71356237e-01 | -2.23166401e-01 -4.78927386e-01 3.71356237e-01 6 -8.46433886e-02 3.18709384e-01 -4.08098102e-01 | -8.46433886e-02 3.18709384e-01 -4.08098102e-01 7 8.49670210e-02 -2.46271319e-01 -2.57088407e-01 | 8.49670210e-02 -2.46271319e-01 -2.57088407e-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)) = -3.392875320103855 2^p V(r_1,...,r_N) = -3.3928753201038524 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.76033023e-01 -1.70674414e-01 -1.40072774e-01 | 3.76033023e-01 -1.70674414e-01 -1.40072774e-01 1 -3.77987383e-01 1.50999420e-01 -1.53509396e-01 | -3.77987383e-01 1.50999420e-01 -1.53509396e-01 2 -5.84142165e-01 -3.67738040e-01 1.35657662e-01 | -5.84142165e-01 -3.67738040e-01 1.35657662e-01 3 5.86096525e-01 3.87413034e-01 1.57924508e-01 | 5.86096525e-01 3.87413034e-01 1.57924508e-01 4 3.76033023e-01 -1.70674414e-01 -1.40072774e-01 | 3.76033023e-01 -1.70674414e-01 -1.40072774e-01 5 -3.77987383e-01 1.50999420e-01 -1.53509396e-01 | -3.77987383e-01 1.50999420e-01 -1.53509396e-01 6 -5.84142165e-01 -3.67738040e-01 1.35657662e-01 | -5.84142165e-01 -3.67738040e-01 1.35657662e-01 7 5.86096525e-01 3.87413034e-01 1.57924508e-01 | 5.86096525e-01 3.87413034e-01 1.57924508e-01 8 3.76033023e-01 -1.70674414e-01 -1.40072774e-01 | 3.76033023e-01 -1.70674414e-01 -1.40072774e-01 9 -3.77987383e-01 1.50999420e-01 -1.53509396e-01 | -3.77987383e-01 1.50999420e-01 -1.53509396e-01 10 -5.84142165e-01 -3.67738040e-01 1.35657662e-01 | -5.84142165e-01 -3.67738040e-01 1.35657662e-01 11 5.86096525e-01 3.87413034e-01 1.57924508e-01 | 5.86096525e-01 3.87413034e-01 1.57924508e-01 12 3.76033023e-01 -1.70674414e-01 -1.40072774e-01 | 3.76033023e-01 -1.70674414e-01 -1.40072774e-01 13 -3.77987383e-01 1.50999420e-01 -1.53509396e-01 | -3.77987383e-01 1.50999420e-01 -1.53509396e-01 14 -5.84142165e-01 -3.67738040e-01 1.35657662e-01 | -5.84142165e-01 -3.67738040e-01 1.35657662e-01 15 5.86096525e-01 3.87413034e-01 1.57924508e-01 | 5.86096525e-01 3.87413034e-01 1.57924508e-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)) = -1.8304150464302054 2^p V(r_1,...,r_N) = -1.8304150464302058 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.06674997e-01 -1.82929153e-01 9.09541893e-01 | 8.06674997e-01 -1.82929153e-01 9.09541893e-01 1 -4.61878415e-01 2.60727660e-01 3.45697415e-01 | -4.61878415e-01 2.60727660e-01 3.45697415e-01 2 -9.25465437e-01 -5.38411036e-01 -8.00098827e-01 | -9.25465437e-01 -5.38411036e-01 -8.00098827e-01 3 5.80668855e-01 4.60612529e-01 -4.55140481e-01 | 5.80668855e-01 4.60612529e-01 -4.55140481e-01 4 8.06674997e-01 -1.82929153e-01 9.09541893e-01 | 8.06674997e-01 -1.82929153e-01 9.09541893e-01 5 -4.61878415e-01 2.60727660e-01 3.45697415e-01 | -4.61878415e-01 2.60727660e-01 3.45697415e-01 6 -9.25465437e-01 -5.38411036e-01 -8.00098827e-01 | -9.25465437e-01 -5.38411036e-01 -8.00098827e-01 7 5.80668855e-01 4.60612529e-01 -4.55140481e-01 | 5.80668855e-01 4.60612529e-01 -4.55140481e-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)) = -2.1420150743061757 2^p V(r_1,...,r_N) = -2.1420150743061743 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.51959164e-01 5.35947298e-01 -5.45317913e-03 | 4.51959164e-01 5.35947298e-01 -5.45317913e-03 1 -3.81189165e-01 -4.63629559e-01 -2.44859697e-01 | -3.81189165e-01 -4.63629559e-01 -2.44859697e-01 2 -1.24317782e+00 1.16155349e+00 1.33018202e-01 | -1.24317782e+00 1.16155349e+00 1.33018202e-01 3 1.17240782e+00 -1.23387123e+00 1.17294674e-01 | 1.17240782e+00 -1.23387123e+00 1.17294674e-01 4 4.51959164e-01 5.35947298e-01 -5.45317913e-03 | 4.51959164e-01 5.35947298e-01 -5.45317913e-03 5 -3.81189165e-01 -4.63629559e-01 -2.44859697e-01 | -3.81189165e-01 -4.63629559e-01 -2.44859697e-01 6 -1.24317782e+00 1.16155349e+00 1.33018202e-01 | -1.24317782e+00 1.16155349e+00 1.33018202e-01 7 1.17240782e+00 -1.23387123e+00 1.17294674e-01 | 1.17240782e+00 -1.23387123e+00 1.17294674e-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'